Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87649/Gau-2684.inp" -scrdir="/home/scan-user-1/run/87649/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2685. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 7-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6473614.cx1b/rwf --------------------------------------------------------------- # opt=(calcfc,qst2,tight) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,7=10,10=4,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,7=10,10=4,14=-1,18=20,26=3,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,7=10,14=-1,18=20,26=3,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.46373 0.46881 -0.16546 C -1.42752 -0.4091 0.12482 C -0.81229 -1.54366 0.87172 O 0.54969 -1.27557 0.99638 C 0.82133 -0.0556 0.37969 O -1.32023 -2.53379 1.31479 O 1.92062 0.41827 0.33869 C -3.12636 0.30353 -1.96239 C -1.99785 1.34508 -1.95866 C -0.76638 0.88157 -2.22903 C -2.84851 -0.86762 -1.36603 C -1.42707 -1.3805 -1.31102 C -0.43128 -0.3815 -1.92893 H -0.52095 1.41089 -0.69501 H -2.48494 -0.37809 -0.10349 H -3.62698 -1.43234 -0.8575 H -4.13863 0.70169 -1.96076 H -2.20727 2.41226 -1.98068 H 0.04057 1.56305 -2.48968 H 0.59361 -0.65594 -1.65273 H -0.47713 -0.44779 -3.02963 H -1.12968 -1.81583 -0.34145 H -1.42541 -2.19212 -2.04809 Add virtual bond connecting atoms C11 and H15 Dist= 2.65D+00. Add virtual bond connecting atoms H22 and C3 Dist= 2.42D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12391 -0.76991 -0.8275 C 0.12391 0.76991 -0.8275 C 1.44802 1.15063 -0.18387 O 2.15243 0. 0.16292 C 1.44802 -1.15063 -0.18387 O 1.88923 2.24165 0.03815 O 1.88924 -2.24165 0.03815 C -2.33551 0.66945 -0.68488 C -2.33551 -0.66945 -0.68487 C -1.11749 -1.29707 -0.03871 C -1.1175 1.29707 -0.03871 C -1.03957 0.77764 1.42521 C -1.03957 -0.77764 1.42521 H 0.11099 -1.1927 -1.83685 H 0.11099 1.1927 -1.83685 H -1.13307 2.38936 -0.06421 H -3.13712 1.27835 -1.09389 H -3.13712 -1.27836 -1.09388 H -1.13306 -2.38936 -0.0642 H -0.14317 -1.17561 1.91473 H -1.89736 -1.1667 1.98176 H -0.14317 1.17562 1.91473 H -1.89736 1.1667 1.98176 Iteration 1 RMS(Cart)= 0.07796046 RMS(Int)= 0.78499853 Iteration 2 RMS(Cart)= 0.05045054 RMS(Int)= 0.78530769 Iteration 3 RMS(Cart)= 0.04230216 RMS(Int)= 0.78971292 Iteration 4 RMS(Cart)= 0.03167069 RMS(Int)= 0.79343541 Iteration 5 RMS(Cart)= 0.02389018 RMS(Int)= 0.79054741 Iteration 6 RMS(Cart)= 0.01770966 RMS(Int)= 0.78550259 Iteration 7 RMS(Cart)= 0.00526557 RMS(Int)= 0.78355779 Iteration 8 RMS(Cart)= 0.01432843 RMS(Int)= 0.77965554 Iteration 9 RMS(Cart)= 0.00424628 RMS(Int)= 0.77812375 Iteration 10 RMS(Cart)= 0.00154406 RMS(Int)= 0.77737439 Iteration 11 RMS(Cart)= 0.00078555 RMS(Int)= 0.77695426 Iteration 12 RMS(Cart)= 0.00047509 RMS(Int)= 0.77670075 Iteration 13 RMS(Cart)= 0.00030077 RMS(Int)= 0.77654185 Iteration 14 RMS(Cart)= 0.00019259 RMS(Int)= 0.77644026 Iteration 15 RMS(Cart)= 0.00012395 RMS(Int)= 0.77637459 Iteration 16 RMS(Cart)= 0.00008014 RMS(Int)= 0.77633184 Iteration 17 RMS(Cart)= 0.00005206 RMS(Int)= 0.77630388 Iteration 18 RMS(Cart)= 0.00003400 RMS(Int)= 0.77628551 Iteration 19 RMS(Cart)= 0.00002232 RMS(Int)= 0.77627340 Iteration 20 RMS(Cart)= 0.00001473 RMS(Int)= 0.77626539 Iteration 21 RMS(Cart)= 0.00000977 RMS(Int)= 0.77626008 Iteration 22 RMS(Cart)= 0.00000652 RMS(Int)= 0.77625655 Iteration 23 RMS(Cart)= 0.00000437 RMS(Int)= 0.77625420 Iteration 24 RMS(Cart)= 0.00000294 RMS(Int)= 0.77625262 Iteration 25 RMS(Cart)= 0.00000199 RMS(Int)= 0.77625157 Iteration 26 RMS(Cart)= 0.00000135 RMS(Int)= 0.77625086 Iteration 27 RMS(Cart)= 0.00000092 RMS(Int)= 0.77625038 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.77625006 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.77624984 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.77624969 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.77624959 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.77624953 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.77624948 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.77624945 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.77624943 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.77624941 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5240 2.6266 0.1929 0.1026 0.5319 2 2.8179 2.8393 0.0279 0.0214 0.7671 3 4.0177 3.4615 -0.5326 -0.5563 1.0444 4 2.0451 2.0566 0.0115 0.0115 1.0000 5 2.8179 2.8899 0.0279 0.0720 2.5813 6 3.9873 3.5372 -0.5174 -0.4502 0.8701 7 2.0451 1.9870 0.0115 -0.0581 -5.0510 8 2.6337 2.6416 -0.0007 0.0079 9 2.2635 2.2633 -0.0001 -0.0001 10 2.4249 3.6748 1.2761 1.2499 0.9795 11 2.6337 2.6436 -0.0007 0.0099 12 2.2635 2.2633 -0.0001 -0.0001 13 2.9021 2.7522 -0.1859 -0.1498 0.8057 14 2.5385 2.7011 0.1622 0.1627 1.0032 15 2.0556 2.0544 -0.0011 -0.0011 16 2.5385 2.7207 0.1622 0.1822 1.1234 17 2.0556 2.0544 -0.0011 -0.0011 18 2.5337 2.7343 0.2027 0.2006 0.9898 19 2.0558 2.0604 0.0045 0.0045 20 2.8575 2.8793 0.0408 0.0218 0.5338 21 2.6495 3.3791 0.7352 0.7295 0.9922 22 2.0558 2.0604 0.0045 0.0045 23 2.9101 2.9756 0.0145 0.0656 4.5228 24 2.0856 2.0435 -0.0071 -0.0421 25 2.0718 2.0696 -0.0022 -0.0022 26 2.0718 2.0716 -0.0002 -0.0002 27 2.0856 2.0765 -0.0091 -0.0091 28 1.8873 1.9022 -0.0317 0.0149 -0.4701 29 1.8089 1.9675 0.0530 0.1586 2.9908 30 2.2658 2.1329 -0.1492 -0.1329 0.8907 31 2.1481 2.0491 -0.0863 -0.0990 1.1467 32 2.1301 1.9912 -0.1252 -0.1389 1.1087 33 0.8613 1.3795 0.5207 0.5182 0.9951 34 1.8873 1.8413 -0.0317 -0.0460 1.4509 35 2.0660 1.9829 -0.0755 -0.0831 1.1002 36 2.2658 2.2109 -0.1492 -0.0549 0.3681 37 2.0560 2.0931 -0.0403 0.0371 -0.9199 38 2.1301 2.0730 -0.1252 -0.0571 0.4561 39 0.6421 1.2040 0.6303 0.5619 0.8914 40 1.8772 1.8884 0.0197 0.0112 0.5676 41 2.2643 2.2540 -0.0077 -0.0104 42 1.1437 1.2747 0.1198 0.1309 1.0932 43 2.1416 2.1400 -0.0120 -0.0016 0.1350 44 1.9467 1.7625 -0.1303 -0.1841 1.4130 45 1.6404 1.6416 -0.0016 0.0013 46 1.8958 1.9162 0.0241 0.0204 0.8476 47 1.8772 1.8729 0.0197 -0.0043 -0.2206 48 2.2644 2.2050 -0.0077 -0.0593 49 2.1416 2.1626 -0.0120 0.0210 -1.7533 50 2.0244 2.0600 -0.0132 0.0356 -2.6902 51 2.0215 2.0778 0.0721 0.0563 0.7815 52 2.1071 2.0817 0.0062 -0.0254 53 2.0255 2.0623 -0.0138 0.0368 -2.6792 54 2.1222 2.1249 0.0217 0.0027 0.1228 55 2.1071 2.0873 0.0062 -0.0198 56 1.5729 1.6961 0.1428 0.1232 0.8627 57 1.1200 1.4118 0.3897 0.2918 0.7489 58 1.8220 1.7334 0.0462 -0.0885 -1.9179 59 2.1050 2.1157 -0.1130 0.0107 -0.0951 60 2.1084 2.0012 -0.0670 -0.1072 1.5996 61 2.0469 2.1584 -0.0558 0.1115 -1.9988 62 1.8375 1.8296 0.0105 -0.0079 -0.7538 63 0.9458 1.3385 0.4768 0.3926 0.8235 64 1.8384 1.8696 0.0380 0.0311 0.8206 65 2.1017 2.0429 -0.1113 -0.0588 0.5281 66 1.7204 1.6514 -0.0340 -0.0689 2.0258 67 2.1084 2.0858 -0.0670 -0.0226 0.3380 68 1.4120 1.9104 0.4901 0.4983 1.0168 69 2.0710 2.0861 -0.0678 0.0151 -0.2227 70 1.5166 1.4972 0.0454 -0.0194 -0.4276 71 1.9533 1.9880 -0.0210 0.0347 -1.6533 72 2.0032 1.8884 -0.0427 -0.1148 2.6874 73 1.8009 1.9199 0.0482 0.1190 2.4669 74 2.0199 2.0035 -0.0388 -0.0164 0.4221 75 1.7819 1.7887 0.0763 0.0069 0.0901 76 1.8736 1.8690 -0.0070 -0.0046 77 2.1404 2.0381 -0.1146 -0.1023 0.8931 78 2.1245 2.0390 -0.1034 -0.0855 0.8274 79 1.3928 1.6356 0.2523 0.2428 0.9625 80 1.9188 1.9157 0.0118 -0.0031 -0.2653 81 1.9117 1.9608 0.0113 0.0491 4.3305 82 1.8495 1.8474 0.0051 -0.0021 83 2.0190 1.3566 -0.6373 -0.6624 1.0394 84 2.5210 2.0995 -0.4075 -0.4216 1.0344 85 0.0000 -0.0108 0.0000 -0.0108 86 -2.3961 -2.3378 0.1365 0.0582 0.4265 87 3.1416 2.5378 -0.5528 -0.6038 1.0923 88 2.3056 2.2968 -0.0913 -0.0088 0.0964 89 -0.0904 -0.0303 0.0452 0.0602 1.3308 90 -0.8360 -1.4378 -0.6440 -0.6019 0.9345 91 3.1416 -2.3954 -2.5888 -5.5370 2.1388 92 0.7455 1.5607 0.6893 0.8152 1.1827 93 0.0000 0.1532 0.0000 0.1532 94 0.0000 0.0580 0.0015 0.0580 95 -3.1416 -2.7812 3.1380 0.3604 0.1149 96 -2.1054 -2.2056 0.0128 -0.1002 -7.8056 97 1.0362 1.2384 0.0077 0.2022 98 3.1416 2.5096 -0.5213 -0.6320 1.2122 99 0.0000 -0.3295 -0.5265 -0.3295 0.6259 100 1.0554 0.9583 -0.0425 -0.0971 2.2843 101 -1.1154 -1.1464 0.0324 -0.0311 -0.9604 102 -3.0993 2.9923 3.1059 6.0916 1.9613 103 -3.0862 -3.0923 3.0430 -0.0061 -0.0020 104 1.0262 1.0862 -0.0237 0.0600 -2.5337 105 -0.9577 -1.0582 -0.0917 -0.1005 1.0962 106 -1.2365 -1.1447 0.0222 0.0917 4.1225 107 2.8760 3.0337 0.0971 0.1577 1.6241 108 0.8920 0.8893 0.0291 -0.0027 -0.0941 109 0.0000 -0.0401 -0.0015 -0.0401 110 -3.1416 -3.1378 0.0036 0.0038 111 -1.8536 -1.7205 0.1119 0.1331 1.1895 112 2.4010 2.2242 -0.1606 -0.1768 1.1004 113 -0.7406 -0.8735 -0.1555 -0.1329 0.8547 114 3.1416 -2.6449 -2.6203 -5.7864 2.2083 115 0.0000 0.5406 0.5265 0.5406 1.0268 116 1.2880 1.9579 0.6347 0.6699 1.0554 117 -0.7066 -0.8130 -0.1319 -0.1064 0.8067 118 1.3311 1.1921 -0.1402 -0.1390 0.9910 119 -2.9530 -3.0457 -0.0798 -0.0927 1.1617 120 -3.0316 -3.0125 0.0159 0.0191 1.2051 121 -0.9940 -1.0074 0.0075 -0.0134 122 1.0052 1.0380 0.0680 0.0328 0.4828 123 1.3797 1.3168 -0.0939 -0.0630 0.6706 124 -2.8658 -2.9613 -0.1022 -0.0955 0.9344 125 -0.8666 -0.9159 -0.0418 -0.0493 1.1786 126 1.4890 1.8223 0.3210 0.3334 1.0386 127 -1.6526 -1.9809 -0.2485 -0.3283 1.3211 128 0.0000 0.0783 0.0026 0.0783 129 3.1416 -3.1036 -0.0021 -6.2452 130 1.2215 1.3974 0.0980 0.1758 1.7944 131 0.2379 0.2010 -0.0605 -0.0369 0.6111 132 -1.5105 -1.6467 -0.1373 -0.1362 0.9919 133 2.5461 2.4663 -0.0901 -0.0799 0.8863 134 0.0000 -0.0841 -0.0026 -0.0841 135 3.1416 2.7642 -3.1395 -0.3774 0.1202 136 0.7451 0.3799 -0.3726 -0.3653 0.9804 137 -2.6489 -2.6196 2.8873 0.0293 0.0102 138 -2.9173 -3.1398 -0.1042 -0.2225 2.1356 139 -0.0281 0.1440 0.0141 0.1721 12.2415 140 0.5035 0.6943 0.2595 0.1908 0.7353 141 -0.4934 -0.7438 -0.2594 -0.2505 0.9656 142 0.9803 1.2565 0.2502 0.2762 1.1038 143 2.5773 2.7883 0.2746 0.2110 0.7686 144 -2.0900 -2.0684 -0.0223 0.0217 -0.9713 145 -3.0869 2.7767 2.6004 5.8636 2.2549 146 -1.6132 -1.5062 -0.0316 0.1070 -3.3885 147 -0.0163 0.0256 -0.0072 0.0419 148 -1.5423 -1.2250 0.2599 0.3173 1.2208 149 -0.5008 0.2353 0.7565 0.7361 0.9731 150 2.8752 -3.0355 -3.0008 -5.9107 1.9697 151 1.8494 1.7776 0.1426 -0.0718 -0.5038 152 2.8909 -3.0453 -2.5024 -5.9361 2.3722 153 -0.0163 -0.0329 0.0235 -0.0166 -0.7092 154 1.3196 1.1688 -0.1356 -0.1508 1.1119 155 -1.3104 -1.1490 0.1101 0.1614 1.4654 156 -3.1004 -3.0662 -0.0094 0.0342 157 0.0364 -0.4528 -0.4979 -0.4892 0.9826 158 -2.5937 -2.7707 -0.2521 -0.1770 0.7020 159 1.8996 1.5954 -0.3716 -0.3042 0.8185 160 2.9516 2.8300 -3.0396 -0.1216 0.0400 161 0.3215 0.5121 0.3478 0.1907 0.5483 162 -1.4685 -1.4050 0.2282 0.0635 0.2781 163 -1.4715 -1.2546 0.2116 0.2169 1.0254 164 0.8762 0.9959 0.1070 0.1197 1.1192 165 2.9086 3.0321 0.1052 0.1234 1.1730 166 0.0525 0.4916 0.4534 0.4390 0.9683 167 2.4002 2.7421 0.3488 0.3418 0.9800 168 -1.8505 -1.5050 0.3471 0.3455 0.9956 169 -1.5993 -1.3591 0.2506 0.2402 0.9583 170 0.7484 0.8914 0.1460 0.1430 0.9790 171 2.7808 2.9275 0.1443 0.1467 1.0165 172 -3.0196 -3.0406 3.0736 -0.0210 -0.0068 173 -0.6719 -0.7901 -0.1725 -0.1182 0.6853 174 1.3606 1.2460 -0.1743 -0.1145 0.6572 175 -1.8624 -1.9226 -0.0866 -0.0603 0.6957 176 0.2256 0.1861 -0.0632 -0.0394 0.6243 177 2.3143 2.2782 -0.0231 -0.0361 1.5637 178 0.2112 0.0865 -0.1056 -0.1247 1.1805 179 2.8940 2.4588 -0.3851 -0.4352 1.1302 180 -1.3637 -1.7741 -0.3647 -0.4104 1.1253 181 -2.1284 -2.1043 0.0023 0.0241 182 0.5544 0.2680 -0.2772 -0.2864 1.0333 183 2.5798 2.3182 -0.2568 -0.2616 1.0186 184 2.1264 2.1595 -0.0166 0.0331 -1.9944 185 -1.4740 -1.7515 -0.2961 -0.2774 0.9370 186 0.5514 0.2988 -0.2757 -0.2526 0.9162 187 -1.2907 -0.9922 0.3391 0.2985 0.8804 188 1.0262 1.2495 0.2407 0.2234 0.9282 189 3.0022 -3.0610 -2.8336 -6.0632 2.1397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3899 1.3356 1.5398 calculate D2E/DX2 analyti! ! R2 R(1,5) 1.5025 1.4912 1.5207 calculate D2E/DX2 analyti! ! R3 R(1,10) 1.8317 2.1261 1.5624 calculate D2E/DX2 analyti! ! R4 R(1,14) 1.0883 1.0822 1.0944 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.5293 1.4912 1.5207 calculate D2E/DX2 analyti! ! R6 R(2,11) 1.8718 2.11 1.5624 calculate D2E/DX2 analyti! ! R7 R(2,15) 1.0515 1.0822 1.0944 calculate D2E/DX2 analyti! ! R8 R(3,4) 1.3979 1.3937 1.393 calculate D2E/DX2 analyti! ! R9 R(3,6) 1.1977 1.1978 1.1976 calculate D2E/DX2 analyti! ! R10 R(3,22) 1.9446 1.2832 2.6337 calculate D2E/DX2 analyti! ! R11 R(4,5) 1.399 1.3937 1.393 calculate D2E/DX2 analyti! ! R12 R(5,7) 1.1977 1.1978 1.1976 calculate D2E/DX2 analyti! ! R13 R(8,9) 1.4564 1.5357 1.3389 calculate D2E/DX2 analyti! ! R14 R(8,11) 1.4294 1.3433 1.5149 calculate D2E/DX2 analyti! ! R15 R(8,17) 1.0872 1.0878 1.0866 calculate D2E/DX2 analyti! ! R16 R(9,10) 1.4397 1.3433 1.5149 calculate D2E/DX2 analyti! ! R17 R(9,18) 1.0872 1.0878 1.0866 calculate D2E/DX2 analyti! ! R18 R(10,13) 1.447 1.3408 1.5553 calculate D2E/DX2 analyti! ! R19 R(10,19) 1.0903 1.0879 1.0927 calculate D2E/DX2 analyti! ! R20 R(11,12) 1.5237 1.5121 1.5553 calculate D2E/DX2 analyti! ! R21 R(11,15) 1.7881 1.4021 2.1802 calculate D2E/DX2 analyti! ! R22 R(11,16) 1.0903 1.0879 1.0927 calculate D2E/DX2 analyti! ! R23 R(12,13) 1.5746 1.5399 1.5553 calculate D2E/DX2 analyti! ! R24 R(12,22) 1.0814 1.1036 1.0961 calculate D2E/DX2 analyti! ! R25 R(12,23) 1.0952 1.0964 1.094 calculate D2E/DX2 analyti! ! R26 R(13,20) 1.0963 1.0964 1.0961 calculate D2E/DX2 analyti! ! R27 R(13,21) 1.0988 1.1036 1.094 calculate D2E/DX2 analyti! ! A1 A(2,1,5) 108.9891 108.1346 104.4989 calculate D2E/DX2 analyti! ! A2 A(2,1,10) 112.7295 103.641 109.7186 calculate D2E/DX2 analyti! ! A3 A(2,1,14) 122.2075 129.8201 112.7261 calculate D2E/DX2 analyti! ! A4 A(5,1,10) 117.4055 123.0784 113.1838 calculate D2E/DX2 analyti! ! A5 A(5,1,14) 114.089 122.0453 107.6929 calculate D2E/DX2 analyti! ! A6 A(10,1,14) 79.0368 49.3485 109.0195 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 105.4971 108.1346 104.4989 calculate D2E/DX2 analyti! ! A8 A(1,2,11) 113.6131 118.3753 109.7185 calculate D2E/DX2 analyti! ! A9 A(1,2,15) 126.6737 129.82 112.726 calculate D2E/DX2 analyti! ! A10 A(3,2,11) 119.9263 117.8022 113.1838 calculate D2E/DX2 analyti! ! A11 A(3,2,15) 118.7722 122.0454 107.6929 calculate D2E/DX2 analyti! ! A12 A(11,2,15) 68.9817 36.7887 109.0195 calculate D2E/DX2 analyti! ! A13 A(2,3,4) 108.1956 107.5561 109.8091 calculate D2E/DX2 analyti! ! A14 A(2,3,6) 129.1421 129.7372 128.8535 calculate D2E/DX2 analyti! ! A15 A(2,3,22) 73.0324 65.5302 79.2554 calculate D2E/DX2 analyti! ! A16 A(4,3,6) 122.6141 122.7067 121.3348 calculate D2E/DX2 analyti! ! A17 A(4,3,22) 100.9857 111.5356 96.6026 calculate D2E/DX2 analyti! ! A18 A(6,3,22) 94.059 93.9852 93.7967 calculate D2E/DX2 analyti! ! A19 A(3,4,5) 109.7903 108.6188 111.3831 calculate D2E/DX2 analyti! ! A20 A(1,5,4) 107.3074 107.5559 109.8091 calculate D2E/DX2 analyti! ! A21 A(1,5,7) 126.3386 129.7378 128.8535 calculate D2E/DX2 analyti! ! A22 A(4,5,7) 123.9085 122.7063 121.3348 calculate D2E/DX2 analyti! ! A23 A(9,8,11) 118.0306 115.9909 114.4746 calculate D2E/DX2 analyti! ! A24 A(9,8,17) 119.0505 115.8231 124.0828 calculate D2E/DX2 analyti! ! A25 A(11,8,17) 119.2723 120.7269 121.4362 calculate D2E/DX2 analyti! ! A26 A(8,9,10) 118.1613 116.0503 114.4745 calculate D2E/DX2 analyti! ! A27 A(8,9,18) 121.745 121.5921 124.0829 calculate D2E/DX2 analyti! ! A28 A(10,9,18) 119.5942 120.7269 121.4362 calculate D2E/DX2 analyti! ! A29 A(1,10,9) 97.1786 90.1221 106.4812 calculate D2E/DX2 analyti! ! A30 A(1,10,13) 80.891 64.1697 108.8262 calculate D2E/DX2 analyti! ! A31 A(1,10,19) 99.3193 104.3926 109.6831 calculate D2E/DX2 analyti! ! A32 A(9,10,13) 121.2212 120.6057 107.6618 calculate D2E/DX2 analyti! ! A33 A(9,10,19) 114.6613 120.8025 113.1241 calculate D2E/DX2 analyti! ! A34 A(13,10,19) 123.67 117.2803 110.8868 calculate D2E/DX2 analyti! ! A35 A(2,11,8) 104.8261 105.2792 106.4813 calculate D2E/DX2 analyti! ! A36 A(2,11,12) 76.6892 54.1927 108.8261 calculate D2E/DX2 analyti! ! A37 A(2,11,16) 107.118 105.3334 109.6831 calculate D2E/DX2 analyti! ! A38 A(8,11,12) 117.0492 120.4171 107.6617 calculate D2E/DX2 analyti! ! A39 A(8,11,15) 94.6199 98.5693 94.6702 calculate D2E/DX2 analyti! ! A40 A(8,11,16) 119.5049 120.8025 113.1241 calculate D2E/DX2 analyti! ! A41 A(12,11,15) 109.4551 80.9038 137.0608 calculate D2E/DX2 analyti! ! A42 A(12,11,16) 119.524 118.6586 110.8868 calculate D2E/DX2 analyti! ! A43 A(15,11,16) 85.7851 86.8974 92.0997 calculate D2E/DX2 analyti! ! A44 A(11,12,13) 113.9032 111.9151 109.5101 calculate D2E/DX2 analyti! ! A45 A(11,12,22) 108.1989 114.7742 109.8808 calculate D2E/DX2 analyti! ! A46 A(11,12,23) 109.9999 103.1826 108.7097 calculate D2E/DX2 analyti! ! A47 A(13,12,22) 114.794 115.7317 111.2886 calculate D2E/DX2 analyti! ! A48 A(13,12,23) 102.4868 102.0931 110.8313 calculate D2E/DX2 analyti! ! A49 A(22,12,23) 107.0838 107.35 106.5522 calculate D2E/DX2 analyti! ! A50 A(10,13,12) 116.7754 122.6373 109.5101 calculate D2E/DX2 analyti! ! A51 A(10,13,20) 116.8249 121.725 109.8808 calculate D2E/DX2 analyti! ! A52 A(10,13,21) 93.714 79.8034 108.7097 calculate D2E/DX2 analyti! ! A53 A(12,13,20) 109.759 109.9381 111.2885 calculate D2E/DX2 analyti! ! A54 A(12,13,21) 112.3437 109.5333 110.8313 calculate D2E/DX2 analyti! ! A55 A(20,13,21) 105.846 105.9658 106.5522 calculate D2E/DX2 analyti! ! A56 A(2,15,11) 77.7255 115.679 42.6495 calculate D2E/DX2 analyti! ! A57 A(3,22,12) 120.2914 144.4455 97.7455 calculate D2E/DX2 analyti! ! D1 D(5,1,2,3) -0.6164 0.0 -0.0001 calculate D2E/DX2 analyti! ! D2 D(5,1,2,11) -133.9487 -137.284 -121.6446 calculate D2E/DX2 analyti! ! D3 D(5,1,2,15) 145.404 180.0 116.6568 calculate D2E/DX2 analyti! ! D4 D(10,1,2,3) 131.5988 132.103 121.6444 calculate D2E/DX2 analyti! ! D5 D(10,1,2,11) -1.7336 -5.181 -0.0001 calculate D2E/DX2 analyti! ! D6 D(10,1,2,15) -82.3808 -47.897 -121.6987 calculate D2E/DX2 analyti! ! D7 D(14,1,2,3) -137.2443 180.0 -116.657 calculate D2E/DX2 analyti! ! D8 D(14,1,2,11) 89.4234 42.716 121.6985 calculate D2E/DX2 analyti! ! D9 D(14,1,2,15) 8.7762 0.0 -0.0001 calculate D2E/DX2 analyti! ! D10 D(2,1,5,4) 3.3221 0.0 0.1725 calculate D2E/DX2 analyti! ! D11 D(2,1,5,7) -159.3498 -180.0 179.5827 calculate D2E/DX2 analyti! ! D12 D(10,1,5,4) -126.372 -120.6302 -119.159 calculate D2E/DX2 analyti! ! D13 D(10,1,5,7) 70.9561 59.3698 60.2512 calculate D2E/DX2 analyti! ! D14 D(14,1,5,4) 143.7913 180.0 120.2611 calculate D2E/DX2 analyti! ! D15 D(14,1,5,7) -18.8806 0.0 -60.3287 calculate D2E/DX2 analyti! ! D16 D(2,1,10,9) 54.9057 60.4701 55.5983 calculate D2E/DX2 analyti! ! D17 D(2,1,10,13) -65.6861 -63.9051 -60.1965 calculate D2E/DX2 analyti! ! D18 D(2,1,10,19) 171.4471 -177.5771 178.3365 calculate D2E/DX2 analyti! ! D19 D(5,1,10,9) -177.1729 -176.8253 171.8821 calculate D2E/DX2 analyti! ! D20 D(5,1,10,13) 62.2353 58.7994 56.0873 calculate D2E/DX2 analyti! ! D21 D(5,1,10,19) -60.6315 -54.8725 -65.3797 calculate D2E/DX2 analyti! ! D22 D(14,1,10,9) -65.5889 -70.8435 -68.2943 calculate D2E/DX2 analyti! ! D23 D(14,1,10,13) 173.8193 164.7812 175.9109 calculate D2E/DX2 analyti! ! D24 D(14,1,10,19) 50.9525 51.1093 54.4438 calculate D2E/DX2 analyti! ! D25 D(1,2,3,4) -2.2963 0.0 -0.1723 calculate D2E/DX2 analyti! ! D26 D(1,2,3,6) -179.7832 -180.0 -179.5827 calculate D2E/DX2 analyti! ! D27 D(1,2,3,22) -98.5789 -106.2022 -93.3851 calculate D2E/DX2 analyti! ! D28 D(11,2,3,4) 127.438 137.5651 119.1592 calculate D2E/DX2 analyti! ! D29 D(11,2,3,6) -50.049 -42.4349 -60.2512 calculate D2E/DX2 analyti! ! D30 D(15,2,3,4) -151.5391 180.0 -120.2609 calculate D2E/DX2 analyti! ! D31 D(15,2,3,6) 30.9739 0.0 60.3287 calculate D2E/DX2 analyti! ! D32 D(15,2,3,22) 112.1782 73.7978 146.5263 calculate D2E/DX2 analyti! ! D33 D(1,2,11,8) -46.581 -40.4854 -55.5981 calculate D2E/DX2 analyti! ! D34 D(1,2,11,12) 68.3027 76.264 60.1966 calculate D2E/DX2 analyti! ! D35 D(1,2,11,16) -174.5037 -169.1926 -178.3363 calculate D2E/DX2 analyti! ! D36 D(3,2,11,8) -172.6043 -173.6996 -171.882 calculate D2E/DX2 analyti! ! D37 D(3,2,11,12) -57.7206 -56.9502 -56.0872 calculate D2E/DX2 analyti! ! D38 D(3,2,11,16) 59.473 57.5931 65.3799 calculate D2E/DX2 analyti! ! D39 D(15,2,11,8) 75.4464 79.0538 68.2944 calculate D2E/DX2 analyti! ! D40 D(15,2,11,12) -169.6699 -164.1969 -175.9108 calculate D2E/DX2 analyti! ! D41 D(15,2,11,16) -52.4763 -49.6535 -54.4437 calculate D2E/DX2 analyti! ! D42 D(1,2,15,11) 104.412 85.311 122.0934 calculate D2E/DX2 analyti! ! D43 D(3,2,15,11) -113.4989 -94.689 -123.1651 calculate D2E/DX2 analyti! ! D44 D(2,3,4,5) 4.4888 0.0 0.2961 calculate D2E/DX2 analyti! ! D45 D(6,3,4,5) -177.825 180.0 179.7585 calculate D2E/DX2 analyti! ! D46 D(22,3,4,5) 80.0634 69.9888 81.2177 calculate D2E/DX2 analyti! ! D47 D(2,3,22,12) 11.5161 13.633 6.704 calculate D2E/DX2 analyti! ! D48 D(4,3,22,12) -94.347 -86.5438 -102.2781 calculate D2E/DX2 analyti! ! D49 D(6,3,22,12) 141.3066 145.8818 135.558 calculate D2E/DX2 analyti! ! D50 D(3,4,5,1) -4.8196 0.0 -0.2962 calculate D2E/DX2 analyti! ! D51 D(3,4,5,7) 158.3772 180.0 -179.7584 calculate D2E/DX2 analyti! ! D52 D(11,8,9,10) 21.765 42.6924 0.0001 calculate D2E/DX2 analyti! ! D53 D(11,8,9,18) -150.0902 -151.7716 179.0861 calculate D2E/DX2 analyti! ! D54 D(17,8,9,10) -179.8959 -167.147 -179.0862 calculate D2E/DX2 analyti! ! D55 D(17,8,9,18) 8.2489 -1.611 -0.0001 calculate D2E/DX2 analyti! ! D56 D(9,8,11,2) 39.7815 28.8493 58.5828 calculate D2E/DX2 analyti! ! D57 D(9,8,11,12) -42.6185 -28.2684 -57.9926 calculate D2E/DX2 analyti! ! D58 D(9,8,11,15) 71.9924 56.1694 84.8389 calculate D2E/DX2 analyti! ! D59 D(9,8,11,16) 159.7576 147.6658 179.1319 calculate D2E/DX2 analyti! ! D60 D(17,8,11,2) -118.5084 -119.7492 -122.3042 calculate D2E/DX2 analyti! ! D61 D(17,8,11,12) 159.0916 -176.8669 121.1204 calculate D2E/DX2 analyti! ! D62 D(17,8,11,15) -86.2975 -92.4291 -96.0481 calculate D2E/DX2 analyti! ! D63 D(17,8,11,16) 1.4677 -0.9327 -1.7551 calculate D2E/DX2 analyti! ! D64 D(8,9,10,1) -70.1866 -88.3647 -58.5829 calculate D2E/DX2 analyti! ! D65 D(8,9,10,13) 13.4839 -28.694 57.9925 calculate D2E/DX2 analyti! ! D66 D(8,9,10,19) -173.9211 164.738 -179.132 calculate D2E/DX2 analyti! ! D67 D(18,9,10,1) 101.8491 105.965 122.3043 calculate D2E/DX2 analyti! ! D68 D(18,9,10,13) -174.4804 165.6357 -121.1204 calculate D2E/DX2 analyti! ! D69 D(18,9,10,19) -1.8854 -0.9323 1.7552 calculate D2E/DX2 analyti! ! D70 D(1,10,13,12) 66.9689 75.6103 60.0672 calculate D2E/DX2 analyti! ! D71 D(1,10,13,20) -65.8351 -75.0831 -62.4612 calculate D2E/DX2 analyti! ! D72 D(1,10,13,21) -175.6783 -177.638 -178.7128 calculate D2E/DX2 analyti! ! D73 D(9,10,13,12) -25.9434 2.085 -54.9645 calculate D2E/DX2 analyti! ! D74 D(9,10,13,20) -158.7473 -148.6083 -177.4929 calculate D2E/DX2 analyti! ! D75 D(9,10,13,21) 91.4094 108.8367 66.2554 calculate D2E/DX2 analyti! ! D76 D(19,10,13,12) 162.1471 169.112 -179.2034 calculate D2E/DX2 analyti! ! D77 D(19,10,13,20) 29.3431 18.4186 58.2682 calculate D2E/DX2 analyti! ! D78 D(19,10,13,21) -80.5001 -84.1363 -57.9834 calculate D2E/DX2 analyti! ! D79 D(2,11,12,13) -71.8813 -84.311 -60.0672 calculate D2E/DX2 analyti! ! D80 D(2,11,12,22) 57.0628 50.2027 62.4613 calculate D2E/DX2 analyti! ! D81 D(2,11,12,23) 173.7259 166.6531 178.7129 calculate D2E/DX2 analyti! ! D82 D(8,11,12,13) 28.1648 3.01 54.9646 calculate D2E/DX2 analyti! ! D83 D(8,11,12,22) 157.1089 137.5236 177.4931 calculate D2E/DX2 analyti! ! D84 D(8,11,12,23) -86.228 -106.0259 -66.2554 calculate D2E/DX2 analyti! ! D85 D(15,11,12,13) -77.8735 -91.6355 -62.9146 calculate D2E/DX2 analyti! ! D86 D(15,11,12,22) 51.0707 42.8782 59.6139 calculate D2E/DX2 analyti! ! D87 D(15,11,12,23) 167.7338 159.3286 175.8654 calculate D2E/DX2 analyti! ! D88 D(16,11,12,13) -174.2157 -173.0103 179.2033 calculate D2E/DX2 analyti! ! D89 D(16,11,12,22) -45.2716 -38.4966 -58.2682 calculate D2E/DX2 analyti! ! D90 D(16,11,12,23) 71.3915 77.9538 57.9834 calculate D2E/DX2 analyti! ! D91 D(8,11,15,2) -110.1593 -106.7055 -116.6338 calculate D2E/DX2 analyti! ! D92 D(12,11,15,2) 10.6651 12.9248 5.6861 calculate D2E/DX2 analyti! ! D93 D(16,11,15,2) 130.5338 132.6004 129.9572 calculate D2E/DX2 analyti! ! D94 D(11,12,13,10) 4.9585 12.102 -0.0001 calculate D2E/DX2 analyti! ! D95 D(11,12,13,20) 140.8762 165.8134 121.6857 calculate D2E/DX2 analyti! ! D96 D(11,12,13,21) -101.6508 -78.1361 -119.9292 calculate D2E/DX2 analyti! ! D97 D(22,12,13,10) -120.5651 -121.9486 -121.6859 calculate D2E/DX2 analyti! ! D98 D(22,12,13,20) 15.3526 31.7628 -0.0001 calculate D2E/DX2 analyti! ! D99 D(22,12,13,21) 132.8256 147.8134 118.385 calculate D2E/DX2 analyti! ! D100 D(23,12,13,10) 123.73 121.8322 119.929 calculate D2E/DX2 analyti! ! D101 D(23,12,13,20) -100.3523 -84.4564 -118.3852 calculate D2E/DX2 analyti! ! D102 D(23,12,13,21) 17.1207 31.5942 -0.0001 calculate D2E/DX2 analyti! ! D103 D(11,12,22,3) -56.8472 -73.9512 -35.0978 calculate D2E/DX2 analyti! ! D104 D(13,12,22,3) 71.5936 58.7942 86.3721 calculate D2E/DX2 analyti! ! D105 D(23,12,22,3) -175.3815 172.0115 -152.6994 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544332 0.489492 -0.285925 2 6 0 -1.551808 -0.362892 0.150333 3 6 0 -0.848402 -1.432257 0.987181 4 8 0 0.526085 -1.180196 0.951623 5 6 0 0.771806 0.008565 0.256241 6 8 0 -1.317409 -2.373958 1.559644 7 8 0 1.769923 0.659394 0.377343 8 6 0 -3.067210 0.347573 -1.878155 9 6 0 -1.998971 1.312142 -2.100976 10 6 0 -0.639918 0.837414 -2.081780 11 6 0 -2.743258 -0.869170 -1.201595 12 6 0 -1.445226 -1.559775 -1.601235 13 6 0 -0.338547 -0.576682 -2.138133 14 1 0 -0.657826 1.571864 -0.281300 15 1 0 -2.538169 -0.094836 0.397071 16 1 0 -3.536919 -1.448743 -0.729424 17 1 0 -4.098934 0.690054 -1.891298 18 1 0 -2.193825 2.380644 -2.148467 19 1 0 0.116286 1.619830 -2.150534 20 1 0 0.645092 -0.888010 -1.767593 21 1 0 -0.264191 -0.589981 -3.234371 22 1 0 -1.131920 -2.190769 -0.780840 23 1 0 -1.618705 -2.213999 -2.462253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389923 0.000000 3 C 2.325161 1.529260 0.000000 4 O 2.337771 2.372275 1.397861 0.000000 5 C 1.502483 2.355500 2.288082 1.398959 0.000000 6 O 3.493296 2.466878 1.197699 2.278865 3.426382 7 O 2.413415 3.482887 3.406249 2.293692 1.197698 8 C 2.986678 2.629823 4.037456 4.822187 4.405521 9 C 2.467212 2.841494 4.288618 4.680386 3.864323 10 C 1.831743 2.693438 3.822747 3.825159 2.854172 11 C 2.742204 1.871785 2.949285 3.927045 3.905301 12 C 2.596371 2.124119 2.659390 3.247650 3.290158 13 C 2.147032 2.598997 3.280175 3.264721 2.703410 14 H 1.088316 2.174578 3.266512 3.239687 2.185566 15 H 2.187077 1.051495 2.234331 3.297754 3.314583 16 H 3.592913 2.427697 3.189848 4.405228 4.654073 17 H 3.905463 3.429986 4.832784 5.742023 5.366606 18 H 3.125116 3.636435 5.116705 5.448674 4.494925 19 H 2.278344 3.465216 4.482312 4.198983 2.969588 20 H 2.346823 2.963201 3.180489 2.737456 2.217162 21 H 3.152313 3.628464 4.344218 4.300632 3.689976 22 H 2.788189 2.093926 1.944639 2.602243 3.088168 23 H 3.633117 3.202605 3.619818 4.162141 4.247887 6 7 8 9 10 6 O 0.000000 7 O 4.486723 0.000000 8 C 4.720911 5.346247 0.000000 9 C 5.239466 4.557708 1.456426 0.000000 10 C 4.902232 3.447653 2.484583 1.439708 0.000000 11 C 3.452807 5.019796 1.429385 2.474060 2.848016 12 C 3.266556 4.379117 2.519026 2.967201 2.574094 13 C 4.226337 3.507299 2.892652 2.515163 1.446951 14 H 4.403820 2.675888 3.139103 2.275378 1.944599 15 H 2.834824 4.373661 2.377449 2.917287 3.258397 16 H 3.319952 5.816507 2.183338 3.445131 3.930394 17 H 5.388326 6.292150 1.087161 2.200182 3.467389 18 H 6.092983 5.005369 2.229180 1.087161 2.191035 19 H 5.636599 3.169718 3.439110 2.138093 1.090297 20 H 4.138835 2.874101 3.914086 3.455847 2.174179 21 H 5.222492 4.329323 3.251960 2.812849 1.872724 22 H 2.354959 4.229127 3.375297 3.842515 3.332327 23 H 4.036338 5.272807 3.000165 3.564939 3.227058 11 12 13 14 15 11 C 0.000000 12 C 1.523658 0.000000 13 C 2.597169 1.574633 0.000000 14 H 3.339852 3.488465 2.857624 0.000000 15 H 1.788124 2.708099 3.390836 2.602646 0.000000 16 H 1.090297 2.268824 3.602018 4.196911 2.024737 17 H 2.178239 3.491136 3.975683 3.900116 2.879006 18 H 3.429247 4.048057 3.491123 2.549458 3.567400 19 H 3.908018 3.584682 2.243144 2.023756 4.059127 20 H 3.435349 2.201902 1.096253 3.155573 3.930400 21 H 3.218058 2.236622 1.098838 3.680917 4.313180 22 H 2.126045 1.081370 2.253211 3.825142 2.785309 23 H 2.159270 1.095196 2.103488 4.473544 3.675867 16 17 18 19 20 16 H 0.000000 17 H 2.498052 0.000000 18 H 4.299045 2.560013 0.000000 19 H 4.978113 4.324323 2.432171 0.000000 20 H 4.345277 5.001137 4.346103 2.591436 0.000000 21 H 4.209867 4.259998 3.705035 2.490529 1.751301 22 H 2.517393 4.281989 4.888339 4.237304 2.414256 23 H 2.695896 3.861483 4.641117 4.219669 2.713959 21 22 23 21 H 0.000000 22 H 3.055371 0.000000 23 H 2.251290 1.750614 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132544 -0.729162 -0.608840 2 6 0 0.072189 0.655265 -0.716562 3 6 0 1.435704 1.161679 -0.244325 4 8 0 2.194320 0.059620 0.160623 5 6 0 1.490617 -1.121154 -0.099491 6 8 0 1.837087 2.287096 -0.161810 7 8 0 2.006984 -2.196149 -0.210096 8 6 0 -2.549822 0.581789 -0.527810 9 6 0 -2.331395 -0.856124 -0.604441 10 6 0 -1.324971 -1.436774 0.245687 11 6 0 -1.494907 1.394755 -0.008789 12 6 0 -0.763534 0.877195 1.223591 13 6 0 -0.752810 -0.692573 1.346807 14 1 0 -0.259824 -1.388675 -1.380541 15 1 0 -0.447568 1.206371 -1.445793 16 1 0 -1.477483 2.461060 -0.235590 17 1 0 -3.307446 1.035206 -1.162111 18 1 0 -2.808034 -1.467261 -1.366835 19 1 0 -1.136144 -2.495980 0.069124 20 1 0 0.222779 -1.028600 1.717052 21 1 0 -1.491799 -1.059694 2.072453 22 1 0 0.212589 1.341354 1.256784 23 1 0 -1.295888 1.182297 2.130767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3091957 0.9024939 0.6461271 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.2985590564 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.68D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.528009585 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0081 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.18D-01 1.58D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-01 8.68D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.48D-03 6.28D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.40D-06 3.90D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.07D-08 1.17D-05. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.15D-11 4.36D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.02D-14 8.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 404 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22094 -19.16660 -19.16312 -10.34099 -10.34046 Alpha occ. eigenvalues -- -10.23790 -10.23438 -10.22162 -10.21932 -10.21722 Alpha occ. eigenvalues -- -10.21347 -10.21227 -10.21188 -1.13910 -1.07688 Alpha occ. eigenvalues -- -1.03935 -0.90888 -0.80708 -0.80147 -0.76631 Alpha occ. eigenvalues -- -0.69027 -0.64870 -0.63957 -0.62925 -0.58165 Alpha occ. eigenvalues -- -0.53924 -0.53169 -0.51745 -0.49616 -0.47095 Alpha occ. eigenvalues -- -0.46207 -0.45866 -0.45344 -0.44325 -0.43447 Alpha occ. eigenvalues -- -0.42878 -0.41551 -0.40688 -0.37981 -0.36977 Alpha occ. eigenvalues -- -0.35548 -0.33388 -0.32430 -0.30445 -0.28604 Alpha occ. eigenvalues -- -0.24242 -0.22045 Alpha virt. eigenvalues -- -0.06543 -0.03699 -0.01062 0.04776 0.07322 Alpha virt. eigenvalues -- 0.09114 0.10093 0.11270 0.12692 0.13306 Alpha virt. eigenvalues -- 0.14415 0.15115 0.16095 0.18114 0.18703 Alpha virt. eigenvalues -- 0.19338 0.21828 0.22664 0.23122 0.23939 Alpha virt. eigenvalues -- 0.25636 0.27099 0.31572 0.34314 0.37876 Alpha virt. eigenvalues -- 0.39055 0.39798 0.42576 0.46229 0.47441 Alpha virt. eigenvalues -- 0.50483 0.51778 0.52212 0.54378 0.55088 Alpha virt. eigenvalues -- 0.56795 0.57239 0.58238 0.60707 0.61420 Alpha virt. eigenvalues -- 0.64027 0.64648 0.65688 0.67912 0.68086 Alpha virt. eigenvalues -- 0.69331 0.73265 0.73831 0.76237 0.77772 Alpha virt. eigenvalues -- 0.78715 0.79750 0.80968 0.81683 0.82548 Alpha virt. eigenvalues -- 0.83778 0.84396 0.85438 0.86088 0.87400 Alpha virt. eigenvalues -- 0.87530 0.89571 0.90852 0.92301 0.94528 Alpha virt. eigenvalues -- 0.95506 0.96551 1.00527 1.01535 1.02967 Alpha virt. eigenvalues -- 1.04810 1.06126 1.07188 1.10536 1.12125 Alpha virt. eigenvalues -- 1.15778 1.18295 1.19340 1.23023 1.23495 Alpha virt. eigenvalues -- 1.31863 1.32205 1.35608 1.37515 1.39832 Alpha virt. eigenvalues -- 1.41294 1.44137 1.48212 1.49666 1.54392 Alpha virt. eigenvalues -- 1.54774 1.59533 1.62617 1.63334 1.64416 Alpha virt. eigenvalues -- 1.67518 1.69931 1.71330 1.72772 1.75716 Alpha virt. eigenvalues -- 1.76753 1.78758 1.79908 1.81475 1.83081 Alpha virt. eigenvalues -- 1.83771 1.86816 1.89319 1.90820 1.91870 Alpha virt. eigenvalues -- 1.93288 1.94723 1.96446 1.98091 2.02820 Alpha virt. eigenvalues -- 2.06320 2.07225 2.11702 2.13608 2.15319 Alpha virt. eigenvalues -- 2.18513 2.20204 2.21556 2.23267 2.26323 Alpha virt. eigenvalues -- 2.30242 2.30841 2.32359 2.35416 2.37647 Alpha virt. eigenvalues -- 2.38104 2.43928 2.46954 2.47453 2.50964 Alpha virt. eigenvalues -- 2.52202 2.55878 2.59502 2.62183 2.62853 Alpha virt. eigenvalues -- 2.64740 2.66840 2.69951 2.71408 2.72898 Alpha virt. eigenvalues -- 2.78189 2.79781 2.83351 2.88006 2.91568 Alpha virt. eigenvalues -- 2.97766 3.01143 3.04360 3.12235 3.21626 Alpha virt. eigenvalues -- 4.04435 4.13076 4.14926 4.23347 4.31834 Alpha virt. eigenvalues -- 4.37181 4.38884 4.41960 4.55141 4.58552 Alpha virt. eigenvalues -- 4.66259 4.77234 4.82667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.659849 0.325155 -0.037406 -0.095757 0.295407 0.004008 2 C 0.325155 5.628285 0.316374 -0.090982 -0.038219 -0.071993 3 C -0.037406 0.316374 4.401911 0.194698 -0.023352 0.573273 4 O -0.095757 -0.090982 0.194698 8.363568 0.202461 -0.060560 5 C 0.295407 -0.038219 -0.023352 0.202461 4.390993 -0.000137 6 O 0.004008 -0.071993 0.573273 -0.060560 -0.000137 7.992852 7 O -0.069185 0.003002 -0.000358 -0.060324 0.589775 -0.000026 8 C -0.024769 -0.041732 0.002630 -0.000070 0.000387 0.000039 9 C -0.042395 -0.031897 0.000730 -0.000118 0.003919 -0.000004 10 C 0.117312 -0.035464 0.000734 0.000677 -0.003789 -0.000023 11 C -0.034262 0.156721 -0.006148 0.000859 -0.000067 0.001177 12 C -0.064326 -0.088321 -0.019686 -0.001278 0.000357 -0.009870 13 C -0.086837 -0.074277 -0.001379 -0.001062 -0.014139 0.000350 14 H 0.375253 -0.028438 0.004733 0.002050 -0.035554 -0.000028 15 H -0.027150 0.359752 -0.027195 0.001632 0.005198 -0.000128 16 H 0.003103 -0.026352 -0.001213 0.000016 -0.000053 0.001600 17 H 0.000030 -0.000388 -0.000051 0.000000 0.000009 0.000000 18 H -0.000049 0.000543 0.000004 0.000001 -0.000141 0.000000 19 H -0.026254 0.003982 -0.000057 0.000062 -0.001781 0.000000 20 H -0.038211 -0.000827 0.001564 0.000825 0.010173 -0.000005 21 H 0.020105 0.002562 -0.000248 -0.000001 0.001054 -0.000003 22 H -0.000965 -0.066206 0.009768 -0.002456 0.002839 0.011021 23 H 0.002468 0.017843 0.001153 -0.000002 -0.000357 -0.000040 7 8 9 10 11 12 1 C -0.069185 -0.024769 -0.042395 0.117312 -0.034262 -0.064326 2 C 0.003002 -0.041732 -0.031897 -0.035464 0.156721 -0.088321 3 C -0.000358 0.002630 0.000730 0.000734 -0.006148 -0.019686 4 O -0.060324 -0.000070 -0.000118 0.000677 0.000859 -0.001278 5 C 0.589775 0.000387 0.003919 -0.003789 -0.000067 0.000357 6 O -0.000026 0.000039 -0.000004 -0.000023 0.001177 -0.009870 7 O 7.958601 -0.000004 0.000021 0.000421 -0.000028 0.000197 8 C -0.000004 4.929290 0.559033 -0.040758 0.468979 -0.033843 9 C 0.000021 0.559033 4.977286 0.484255 -0.034177 -0.019176 10 C 0.000421 -0.040758 0.484255 5.130582 -0.021611 -0.022881 11 C -0.000028 0.468979 -0.034177 -0.021611 5.189251 0.333520 12 C 0.000197 -0.033843 -0.019176 -0.022881 0.333520 5.164158 13 C -0.003086 -0.017083 -0.039467 0.375512 -0.023921 0.369076 14 H -0.000711 0.001063 -0.026731 -0.049445 0.004845 0.002174 15 H -0.000025 -0.012570 0.006073 0.003660 -0.058495 -0.001857 16 H 0.000000 -0.034811 0.004492 0.000211 0.368713 -0.029182 17 H 0.000000 0.367981 -0.039653 0.004744 -0.049390 0.004428 18 H 0.000000 -0.035910 0.367971 -0.045588 0.003814 0.000166 19 H 0.002970 0.004736 -0.040897 0.374363 -0.000059 0.004097 20 H 0.000905 0.000064 0.004113 -0.029778 0.003101 -0.031070 21 H -0.000015 0.006019 -0.006091 -0.097082 -0.000882 -0.029558 22 H -0.000012 0.005123 0.000622 0.001758 -0.046998 0.386290 23 H 0.000000 -0.004885 0.001475 0.001770 -0.045820 0.359755 13 14 15 16 17 18 1 C -0.086837 0.375253 -0.027150 0.003103 0.000030 -0.000049 2 C -0.074277 -0.028438 0.359752 -0.026352 -0.000388 0.000543 3 C -0.001379 0.004733 -0.027195 -0.001213 -0.000051 0.000004 4 O -0.001062 0.002050 0.001632 0.000016 0.000000 0.000001 5 C -0.014139 -0.035554 0.005198 -0.000053 0.000009 -0.000141 6 O 0.000350 -0.000028 -0.000128 0.001600 0.000000 0.000000 7 O -0.003086 -0.000711 -0.000025 0.000000 0.000000 0.000000 8 C -0.017083 0.001063 -0.012570 -0.034811 0.367981 -0.035910 9 C -0.039467 -0.026731 0.006073 0.004492 -0.039653 0.367971 10 C 0.375512 -0.049445 0.003660 0.000211 0.004744 -0.045588 11 C -0.023921 0.004845 -0.058495 0.368713 -0.049390 0.003814 12 C 0.369076 0.002174 -0.001857 -0.029182 0.004428 0.000166 13 C 5.149812 0.004425 0.003347 0.003608 0.000152 0.003870 14 H 0.004425 0.556230 -0.007407 -0.000097 0.000034 0.002638 15 H 0.003347 -0.007407 0.535719 -0.000111 0.000312 0.000007 16 H 0.003608 -0.000097 -0.000111 0.538358 -0.005116 -0.000126 17 H 0.000152 0.000034 0.000312 -0.005116 0.583646 -0.004609 18 H 0.003870 0.002638 0.000007 -0.000126 -0.004609 0.561645 19 H -0.035854 -0.005856 -0.000035 0.000012 -0.000127 -0.005268 20 H 0.386928 0.002102 -0.000301 -0.000104 0.000009 -0.000116 21 H 0.362148 -0.000935 0.000056 -0.000041 -0.000055 -0.000112 22 H -0.022579 -0.000450 0.006792 0.000103 -0.000170 0.000009 23 H -0.043834 0.000038 -0.001015 -0.002549 -0.000048 0.000008 19 20 21 22 23 1 C -0.026254 -0.038211 0.020105 -0.000965 0.002468 2 C 0.003982 -0.000827 0.002562 -0.066206 0.017843 3 C -0.000057 0.001564 -0.000248 0.009768 0.001153 4 O 0.000062 0.000825 -0.000001 -0.002456 -0.000002 5 C -0.001781 0.010173 0.001054 0.002839 -0.000357 6 O 0.000000 -0.000005 -0.000003 0.011021 -0.000040 7 O 0.002970 0.000905 -0.000015 -0.000012 0.000000 8 C 0.004736 0.000064 0.006019 0.005123 -0.004885 9 C -0.040897 0.004113 -0.006091 0.000622 0.001475 10 C 0.374363 -0.029778 -0.097082 0.001758 0.001770 11 C -0.000059 0.003101 -0.000882 -0.046998 -0.045820 12 C 0.004097 -0.031070 -0.029558 0.386290 0.359755 13 C -0.035854 0.386928 0.362148 -0.022579 -0.043834 14 H -0.005856 0.002102 -0.000935 -0.000450 0.000038 15 H -0.000035 -0.000301 0.000056 0.006792 -0.001015 16 H 0.000012 -0.000104 -0.000041 0.000103 -0.002549 17 H -0.000127 0.000009 -0.000055 -0.000170 -0.000048 18 H -0.005268 -0.000116 -0.000112 0.000009 0.000008 19 H 0.550084 -0.003193 0.000148 -0.000074 -0.000159 20 H -0.003193 0.555546 -0.039212 -0.007606 0.003743 21 H 0.000148 -0.039212 0.637326 0.003205 -0.007810 22 H -0.000074 -0.007606 0.003205 0.571960 -0.042252 23 H -0.000159 0.003743 -0.007810 -0.042252 0.620115 Mulliken charges: 1 1 C -0.255125 2 C -0.219127 3 C 0.609518 4 O -0.454239 5 C 0.615016 6 O -0.441503 7 O -0.422119 8 C -0.098912 9 C -0.129385 10 C -0.149580 11 C -0.209121 12 C -0.273169 13 C -0.295711 14 H 0.200067 15 H 0.213740 16 H 0.179537 17 H 0.138259 18 H 0.151242 19 H 0.179159 20 H 0.181351 21 H 0.149419 22 H 0.190277 23 H 0.140406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055057 2 C -0.005386 3 C 0.609518 4 O -0.454239 5 C 0.615016 6 O -0.441503 7 O -0.422119 8 C 0.039347 9 C 0.021857 10 C 0.029579 11 C -0.029584 12 C 0.057514 13 C 0.035059 APT charges: 1 1 C -0.481993 2 C -0.470335 3 C -0.332745 4 O -0.171688 5 C -0.383591 6 O 0.402948 7 O 0.468718 8 C -0.539867 9 C -0.571430 10 C -0.359378 11 C -0.578955 12 C -0.938415 13 C -1.039405 14 H 0.499249 15 H 0.493649 16 H 0.560357 17 H 0.680260 18 H 0.611597 19 H 0.507372 20 H 0.364814 21 H 0.484482 22 H 0.287381 23 H 0.506972 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017256 2 C 0.023314 3 C -0.332745 4 O -0.171688 5 C -0.383591 6 O 0.402948 7 O 0.468718 8 C 0.140393 9 C 0.040168 10 C 0.147995 11 C -0.018598 12 C -0.144062 13 C -0.190109 Electronic spatial extent (au): = 1847.2747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6836 Y= -0.3902 Z= -0.7552 Tot= 4.7601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.1652 YY= -80.2303 ZZ= -72.6031 XY= -0.0179 XZ= 3.0418 YZ= -0.7085 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1657 YY= -1.2308 ZZ= 6.3965 XY= -0.0179 XZ= 3.0418 YZ= -0.7085 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0240 YYY= -2.7667 ZZZ= -2.6913 XYY= -27.3515 XXY= 2.5577 XXZ= -10.4473 XZZ= 6.9214 YZZ= -1.2438 YYZ= -1.9404 XYZ= -1.0170 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.0989 YYYY= -844.5598 ZZZZ= -322.9440 XXXY= -1.9676 XXXZ= 24.1679 YYYX= -2.2903 YYYZ= -1.0233 ZZZX= 5.5096 ZZZY= 1.2498 XXYY= -378.3390 XXZZ= -245.1733 YYZZ= -178.6484 XXYZ= -2.2089 YYXZ= 14.1051 ZZXY= 1.9901 N-N= 8.352985590564D+02 E-N=-3.097346066589D+03 KE= 6.076219460148D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 219.523 -1.087 230.345 8.806 1.377 119.416 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015193808 0.085180693 0.016489241 2 6 -0.025805102 -0.004844740 0.061098353 3 6 -0.015870514 0.016251388 -0.010878061 4 8 0.006122336 -0.004796132 -0.003239370 5 6 -0.027078027 0.024128277 0.026127590 6 8 0.002219834 -0.001288909 0.004853782 7 8 0.011641478 -0.012147632 -0.009045283 8 6 0.032572569 0.041182301 0.003634168 9 6 -0.033372946 -0.054395561 -0.022966930 10 6 -0.025898756 0.037521970 0.075069507 11 6 0.038832142 0.003235354 -0.021946643 12 6 -0.003114119 -0.031708263 -0.066465993 13 6 0.006992570 -0.048329799 -0.080155795 14 1 0.008570444 -0.006400701 0.038474310 15 1 -0.001413778 0.023568792 0.046509973 16 1 0.003753551 -0.003264561 -0.004549177 17 1 0.000609360 0.001750769 0.002582317 18 1 -0.002661683 -0.002431520 -0.008680713 19 1 0.005309396 -0.009187864 -0.010220194 20 1 -0.001317649 0.005591271 -0.005798549 21 1 0.000986924 -0.038344937 -0.009800499 22 1 0.005801280 -0.012692241 -0.017358179 23 1 -0.002073119 -0.008577956 -0.003733854 ------------------------------------------------------------------- Cartesian Forces: Max 0.085180693 RMS 0.027846448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070768663 RMS 0.013938333 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00820 0.00015 0.00256 0.00443 0.00786 Eigenvalues --- 0.01035 0.01246 0.01262 0.01401 0.01531 Eigenvalues --- 0.01712 0.01792 0.01917 0.01956 0.02569 Eigenvalues --- 0.02883 0.03044 0.03435 0.03683 0.03930 Eigenvalues --- 0.03971 0.04303 0.04713 0.05047 0.05258 Eigenvalues --- 0.05972 0.06059 0.07452 0.08190 0.09372 Eigenvalues --- 0.09900 0.10541 0.10649 0.11272 0.12212 Eigenvalues --- 0.12958 0.13838 0.15606 0.16714 0.18460 Eigenvalues --- 0.19188 0.20988 0.23014 0.23413 0.26253 Eigenvalues --- 0.27430 0.29002 0.30341 0.31258 0.32359 Eigenvalues --- 0.33185 0.33368 0.34341 0.34499 0.35036 Eigenvalues --- 0.35306 0.35651 0.36229 0.36586 0.38832 Eigenvalues --- 0.41548 0.92646 0.937791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R10 R21 D97 D9 1 0.45603 0.27689 0.21496 -0.19799 -0.19755 R6 D8 D99 D100 A6 1 0.18472 -0.16840 -0.16809 -0.16142 -0.15796 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05339 0.05339 0.08624 0.00443 2 R2 0.00881 0.00881 0.00095 0.00015 3 R3 -0.15128 -0.15128 -0.00187 0.00256 4 R4 0.00326 0.00326 -0.00155 -0.00820 5 R5 0.00588 0.00588 0.00467 0.00786 6 R6 -0.14893 -0.14893 -0.00343 0.01035 7 R7 0.00380 0.00380 -0.00335 0.01246 8 R8 -0.00102 -0.00102 0.00692 0.01262 9 R9 -0.00004 -0.00004 0.00095 0.01401 10 R10 0.36132 0.36132 0.00123 0.01531 11 R11 -0.00034 -0.00034 0.00843 0.01712 12 R12 -0.00004 -0.00004 0.00448 0.01792 13 R13 -0.05114 -0.05114 0.00645 0.01917 14 R14 0.04859 0.04859 0.00027 0.01956 15 R15 -0.00032 -0.00032 0.00081 0.02569 16 R16 0.04471 0.04471 0.00678 0.02883 17 R17 -0.00032 -0.00032 0.00404 0.03044 18 R18 0.05775 0.05775 0.00612 0.03435 19 R19 0.00129 0.00129 -0.00102 0.03683 20 R20 0.01024 0.01024 -0.00131 0.03930 21 R21 0.21148 0.21148 0.00222 0.03971 22 R22 0.00129 0.00129 -0.00882 0.04303 23 R23 0.00454 0.00454 0.00716 0.04713 24 R24 -0.00011 -0.00011 0.00604 0.05047 25 R25 -0.00062 -0.00062 0.00858 0.05258 26 R26 -0.00006 -0.00006 -0.00059 0.05972 27 R27 -0.00258 -0.00258 0.00106 0.06059 28 A1 -0.01020 -0.01020 -0.01079 0.07452 29 A2 0.02212 0.02212 -0.00042 0.08190 30 A3 -0.06273 -0.06273 0.01111 0.09372 31 A4 -0.02350 -0.02350 -0.01031 0.09900 32 A5 -0.04257 -0.04257 0.02213 0.10541 33 A6 0.15306 0.15306 0.00788 0.10649 34 A7 -0.00823 -0.00823 0.00851 0.11272 35 A8 -0.02265 -0.02265 0.02165 0.12212 36 A9 -0.03926 -0.03926 -0.00363 0.12958 37 A10 -0.00782 -0.00782 0.01563 0.13838 38 A11 -0.04008 -0.04008 -0.00173 0.15606 39 A12 0.17262 0.17262 -0.00394 0.16714 40 A13 0.00677 0.00677 -0.00583 0.18460 41 A14 -0.00354 -0.00354 0.02474 0.19188 42 A15 0.03243 0.03243 -0.02479 0.20988 43 A16 -0.00340 -0.00340 -0.00448 0.23014 44 A17 -0.04055 -0.04055 -0.00632 0.23413 45 A18 0.00145 0.00145 -0.02095 0.26253 46 A19 0.00560 0.00560 -0.01959 0.27430 47 A20 0.00582 0.00582 0.00515 0.29002 48 A21 -0.00418 -0.00418 -0.01243 0.30341 49 A22 -0.00359 -0.00359 0.00325 0.31258 50 A23 -0.00110 -0.00110 0.00366 0.32359 51 A24 0.02258 0.02258 -0.00439 0.33185 52 A25 0.00313 0.00313 0.00728 0.33368 53 A26 -0.00851 -0.00851 -0.00704 0.34341 54 A27 0.00356 0.00356 -0.01468 0.34499 55 A28 -0.00027 -0.00027 -0.00032 0.35036 56 A29 0.03342 0.03342 0.00019 0.35306 57 A30 0.10396 0.10396 0.00866 0.35651 58 A31 0.00293 0.00293 0.00098 0.36229 59 A32 -0.02031 -0.02031 -0.01985 0.36586 60 A33 -0.00601 -0.00601 0.03918 0.38832 61 A34 0.00691 0.00691 0.01811 0.41548 62 A35 0.00131 0.00131 -0.00044 0.92646 63 A36 0.13075 0.13075 0.00185 0.93779 64 A37 0.00900 0.00900 0.000001000.00000 65 A38 -0.02353 -0.02353 0.000001000.00000 66 A39 -0.01468 -0.01468 0.000001000.00000 67 A40 -0.01614 -0.01614 0.000001000.00000 68 A41 0.13663 0.13663 0.000001000.00000 69 A42 -0.01346 -0.01346 0.000001000.00000 70 A43 0.01188 0.01188 0.000001000.00000 71 A44 -0.00718 -0.00718 0.000001000.00000 72 A45 -0.01262 -0.01262 0.000001000.00000 73 A46 0.01604 0.01604 0.000001000.00000 74 A47 -0.00869 -0.00869 0.000001000.00000 75 A48 0.01869 0.01869 0.000001000.00000 76 A49 -0.00271 -0.00271 0.000001000.00000 77 A50 -0.03192 -0.03192 0.000001000.00000 78 A51 -0.03074 -0.03074 0.000001000.00000 79 A52 0.07069 0.07069 0.000001000.00000 80 A53 0.00191 0.00191 0.000001000.00000 81 A54 0.00316 0.00316 0.000001000.00000 82 A55 0.00165 0.00165 0.000001000.00000 83 A56 -0.17633 -0.17633 0.000001000.00000 84 A57 -0.11111 -0.11111 0.000001000.00000 85 D1 -0.00005 -0.00005 0.000001000.00000 86 D2 0.03558 0.03558 0.000001000.00000 87 D3 -0.15859 -0.15859 0.000001000.00000 88 D4 -0.02261 -0.02261 0.000001000.00000 89 D5 0.01301 0.01301 0.000001000.00000 90 D6 -0.18116 -0.18116 0.000001000.00000 91 D7 0.15702 0.15702 0.000001000.00000 92 D8 0.19264 0.19264 0.000001000.00000 93 D9 -0.00152 -0.00152 0.000001000.00000 94 D10 0.00148 0.00148 0.000001000.00000 95 D11 0.00852 0.00852 0.000001000.00000 96 D12 0.00030 0.00030 0.000001000.00000 97 D13 0.00735 0.00735 0.000001000.00000 98 D14 -0.15262 -0.15262 0.000001000.00000 99 D15 -0.14558 -0.14558 0.000001000.00000 100 D16 -0.01000 -0.01000 0.000001000.00000 101 D17 0.00898 0.00898 0.000001000.00000 102 D18 -0.00735 -0.00735 0.000001000.00000 103 D19 -0.02515 -0.02515 0.000001000.00000 104 D20 -0.00617 -0.00617 0.000001000.00000 105 D21 -0.02250 -0.02250 0.000001000.00000 106 D22 0.00059 0.00059 0.000001000.00000 107 D23 0.01956 0.01956 0.000001000.00000 108 D24 0.00324 0.00324 0.000001000.00000 109 D25 -0.00136 -0.00136 0.000001000.00000 110 D26 0.00317 0.00317 0.000001000.00000 111 D27 0.03492 0.03492 0.000001000.00000 112 D28 -0.04829 -0.04829 0.000001000.00000 113 D29 -0.04377 -0.04377 0.000001000.00000 114 D30 0.14293 0.14293 0.000001000.00000 115 D31 0.14745 0.14745 0.000001000.00000 116 D32 0.17920 0.17920 0.000001000.00000 117 D33 -0.03632 -0.03632 0.000001000.00000 118 D34 -0.03726 -0.03726 0.000001000.00000 119 D35 -0.02301 -0.02301 0.000001000.00000 120 D36 0.00685 0.00685 0.000001000.00000 121 D37 0.00591 0.00591 0.000001000.00000 122 D38 0.02016 0.02016 0.000001000.00000 123 D39 -0.02816 -0.02816 0.000001000.00000 124 D40 -0.02909 -0.02909 0.000001000.00000 125 D41 -0.01484 -0.01484 0.000001000.00000 126 D42 0.09511 0.09511 0.000001000.00000 127 D43 -0.07272 -0.07272 0.000001000.00000 128 D44 0.00287 0.00287 0.000001000.00000 129 D45 -0.00132 -0.00132 0.000001000.00000 130 D46 0.02626 0.02626 0.000001000.00000 131 D47 -0.01526 -0.01526 0.000001000.00000 132 D48 -0.03675 -0.03675 0.000001000.00000 133 D49 -0.02475 -0.02475 0.000001000.00000 134 D50 -0.00299 -0.00299 0.000001000.00000 135 D51 -0.01001 -0.01001 0.000001000.00000 136 D52 -0.10394 -0.10394 0.000001000.00000 137 D53 -0.06150 -0.06150 0.000001000.00000 138 D54 -0.03331 -0.03331 0.000001000.00000 139 D55 0.00913 0.00913 0.000001000.00000 140 D56 0.07100 0.07100 0.000001000.00000 141 D57 -0.07404 -0.07404 0.000001000.00000 142 D58 0.06920 0.06920 0.000001000.00000 143 D59 0.07366 0.07366 0.000001000.00000 144 D60 -0.00411 -0.00411 0.000001000.00000 145 D61 -0.14914 -0.14914 0.000001000.00000 146 D62 -0.00590 -0.00590 0.000001000.00000 147 D63 -0.00145 -0.00145 0.000001000.00000 148 D64 0.07360 0.07360 0.000001000.00000 149 D65 0.21403 0.21403 0.000001000.00000 150 D66 0.05492 0.05492 0.000001000.00000 151 D67 0.03244 0.03244 0.000001000.00000 152 D68 0.17287 0.17287 0.000001000.00000 153 D69 0.01376 0.01376 0.000001000.00000 154 D70 -0.03903 -0.03903 0.000001000.00000 155 D71 0.03036 0.03036 0.000001000.00000 156 D72 -0.00346 -0.00346 0.000001000.00000 157 D73 -0.14323 -0.14323 0.000001000.00000 158 D74 -0.07384 -0.07384 0.000001000.00000 159 D75 -0.10766 -0.10766 0.000001000.00000 160 D76 0.03184 0.03184 0.000001000.00000 161 D77 0.10122 0.10122 0.000001000.00000 162 D78 0.06741 0.06741 0.000001000.00000 163 D79 0.06060 0.06060 0.000001000.00000 164 D80 0.03278 0.03278 0.000001000.00000 165 D81 0.03114 0.03114 0.000001000.00000 166 D82 0.12793 0.12793 0.000001000.00000 167 D83 0.10010 0.10010 0.000001000.00000 168 D84 0.09847 0.09847 0.000001000.00000 169 D85 0.07170 0.07170 0.000001000.00000 170 D86 0.04387 0.04387 0.000001000.00000 171 D87 0.04224 0.04224 0.000001000.00000 172 D88 -0.02042 -0.02042 0.000001000.00000 173 D89 -0.04825 -0.04825 0.000001000.00000 174 D90 -0.04988 -0.04988 0.000001000.00000 175 D91 -0.02409 -0.02409 0.000001000.00000 176 D92 -0.01514 -0.01514 0.000001000.00000 177 D93 -0.00907 -0.00907 0.000001000.00000 178 D94 -0.03223 -0.03223 0.000001000.00000 179 D95 -0.11018 -0.11018 0.000001000.00000 180 D96 -0.10493 -0.10493 0.000001000.00000 181 D97 -0.00053 -0.00053 0.000001000.00000 182 D98 -0.07849 -0.07849 0.000001000.00000 183 D99 -0.07324 -0.07324 0.000001000.00000 184 D100 -0.00480 -0.00480 0.000001000.00000 185 D101 -0.08275 -0.08275 0.000001000.00000 186 D102 -0.07750 -0.07750 0.000001000.00000 187 D103 0.09709 0.09709 0.000001000.00000 188 D104 0.06980 0.06980 0.000001000.00000 189 D105 0.08633 0.08633 0.000001000.00000 RFO step: Lambda0=8.848171909D-02 Lambda=-3.61196775D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.02796648 RMS(Int)= 0.00128821 Iteration 2 RMS(Cart)= 0.00118321 RMS(Int)= 0.00062195 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00062195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62657 0.01862 0.00000 0.00735 0.00750 2.63407 R2 2.83928 -0.01016 0.00000 -0.00211 -0.00207 2.83721 R3 3.46149 0.04625 0.00000 -0.01677 -0.01596 3.44553 R4 2.05662 -0.00709 0.00000 0.00421 0.00421 2.06082 R5 2.88988 -0.02113 0.00000 -0.01856 -0.01931 2.87057 R6 3.53716 0.02067 0.00000 0.06425 0.06206 3.59922 R7 1.98704 -0.00522 0.00000 -0.00029 0.00083 1.98787 R8 2.64157 0.00708 0.00000 0.00568 0.00571 2.64728 R9 2.26332 0.00246 0.00000 0.00139 0.00139 2.26471 R10 3.67484 0.05320 0.00000 -0.20802 -0.20714 3.46770 R11 2.64365 0.00710 0.00000 0.00022 0.00032 2.64397 R12 2.26332 0.00219 0.00000 -0.00033 -0.00033 2.26299 R13 2.75225 -0.05488 0.00000 -0.03700 -0.03656 2.71568 R14 2.70115 -0.00216 0.00000 -0.00333 -0.00303 2.69811 R15 2.05444 -0.00006 0.00000 0.00080 0.00080 2.05523 R16 2.72065 -0.00429 0.00000 0.00258 0.00241 2.72307 R17 2.05444 -0.00154 0.00000 0.00046 0.00046 2.05489 R18 2.73434 0.07077 0.00000 -0.00033 -0.00057 2.73377 R19 2.06036 -0.00227 0.00000 -0.00185 -0.00185 2.05851 R20 2.87930 0.01840 0.00000 0.00059 0.00111 2.88040 R21 3.37906 0.03648 0.00000 -0.09641 -0.09673 3.28233 R22 2.06036 -0.00297 0.00000 -0.00162 -0.00162 2.05874 R23 2.97563 -0.01591 0.00000 -0.01541 -0.01593 2.95969 R24 2.04349 0.01063 0.00000 0.00236 0.00305 2.04654 R25 2.06962 0.00839 0.00000 0.00205 0.00205 2.07168 R26 2.07162 -0.00473 0.00000 0.00011 0.00011 2.07173 R27 2.07650 0.01031 0.00000 0.00043 0.00043 2.07693 A1 1.90222 -0.00071 0.00000 -0.00965 -0.00959 1.89263 A2 1.96750 -0.02063 0.00000 -0.01778 -0.01851 1.94899 A3 2.13292 -0.00044 0.00000 0.02614 0.02570 2.15863 A4 2.04911 0.00504 0.00000 -0.00939 -0.00987 2.03924 A5 1.99123 -0.00553 0.00000 0.01046 0.01023 2.00146 A6 1.37945 0.02789 0.00000 0.00074 0.00141 1.38087 A7 1.84127 0.00416 0.00000 0.01247 0.01240 1.85368 A8 1.98292 -0.00151 0.00000 0.00195 0.00217 1.98509 A9 2.21087 -0.00458 0.00000 0.02837 0.02598 2.23685 A10 2.09311 -0.01214 0.00000 -0.02774 -0.02810 2.06500 A11 2.07297 0.00154 0.00000 0.02318 0.01893 2.09190 A12 1.20396 0.01046 0.00000 -0.07729 -0.07605 1.12791 A13 1.88837 -0.00298 0.00000 -0.00662 -0.00642 1.88195 A14 2.25396 0.00415 0.00000 0.00925 0.00885 2.26280 A15 1.27466 0.01888 0.00000 0.01836 0.01813 1.29279 A16 2.14002 -0.00081 0.00000 -0.00214 -0.00201 2.13801 A17 1.76253 0.00515 0.00000 0.02635 0.02643 1.78896 A18 1.64164 -0.01277 0.00000 -0.02606 -0.02577 1.61587 A19 1.91620 0.00496 0.00000 0.00338 0.00328 1.91948 A20 1.87287 -0.00528 0.00000 0.00052 0.00030 1.87317 A21 2.20502 0.01467 0.00000 0.01277 0.01272 2.21774 A22 2.16261 -0.00470 0.00000 -0.00485 -0.00498 2.15763 A23 2.06002 0.00482 0.00000 -0.00614 -0.00674 2.05329 A24 2.07782 -0.00241 0.00000 -0.00862 -0.00902 2.06880 A25 2.08169 -0.00108 0.00000 -0.00279 -0.00311 2.07858 A26 2.06230 0.00920 0.00000 0.00444 0.00382 2.06612 A27 2.12485 -0.00694 0.00000 0.00034 0.00060 2.12545 A28 2.08731 -0.00200 0.00000 -0.00262 -0.00239 2.08493 A29 1.69609 -0.00624 0.00000 -0.02521 -0.02555 1.67054 A30 1.41181 0.03476 0.00000 0.02319 0.02369 1.43550 A31 1.73345 -0.01030 0.00000 0.00122 0.00167 1.73511 A32 2.11571 -0.00588 0.00000 0.00049 0.00022 2.11593 A33 2.00122 0.01002 0.00000 0.01915 0.01957 2.02079 A34 2.15845 -0.00704 0.00000 -0.02012 -0.02031 2.13814 A35 1.82956 -0.00650 0.00000 -0.01730 -0.01715 1.81241 A36 1.33848 0.03019 0.00000 -0.02106 -0.02071 1.31777 A37 1.86956 -0.01141 0.00000 -0.01702 -0.01755 1.85201 A38 2.04289 -0.00076 0.00000 0.01830 0.01787 2.06076 A39 1.65143 -0.00570 0.00000 -0.00286 -0.00244 1.64899 A40 2.08575 0.00576 0.00000 0.01179 0.01130 2.09706 A41 1.91035 0.02384 0.00000 -0.02585 -0.02704 1.88331 A42 2.08609 -0.00955 0.00000 -0.00829 -0.00903 2.07705 A43 1.49723 -0.00586 0.00000 -0.02656 -0.02616 1.47107 A44 1.98799 0.00334 0.00000 -0.00936 -0.00978 1.97821 A45 1.88843 -0.01611 0.00000 -0.02556 -0.02368 1.86475 A46 1.91986 0.00870 0.00000 0.01556 0.01529 1.93515 A47 2.00353 0.00378 0.00000 0.01227 0.01011 2.01364 A48 1.78873 -0.00538 0.00000 0.00400 0.00458 1.79332 A49 1.86896 0.00772 0.00000 0.00729 0.00736 1.87633 A50 2.03811 -0.02310 0.00000 0.00513 0.00476 2.04288 A51 2.03898 -0.00215 0.00000 -0.00538 -0.00506 2.03392 A52 1.63562 0.03757 0.00000 0.00291 0.00279 1.63841 A53 1.91566 0.01258 0.00000 0.00874 0.00849 1.92414 A54 1.96077 -0.01466 0.00000 -0.01394 -0.01343 1.94734 A55 1.84736 -0.00814 0.00000 -0.00107 -0.00107 1.84629 A56 1.35657 -0.00429 0.00000 0.07814 0.07811 1.43467 A57 2.09948 -0.00569 0.00000 0.06822 0.06776 2.16725 D1 -0.01076 -0.00747 0.00000 -0.01368 -0.01404 -0.02480 D2 -2.33785 0.00652 0.00000 0.01145 0.01148 -2.32636 D3 2.53778 -0.00444 0.00000 0.10052 0.10076 2.63854 D4 2.29683 -0.01859 0.00000 -0.05008 -0.05033 2.24650 D5 -0.03026 -0.00460 0.00000 -0.02495 -0.02480 -0.05506 D6 -1.43782 -0.01557 0.00000 0.06412 0.06447 -1.37334 D7 -2.39536 0.00314 0.00000 -0.04922 -0.04986 -2.44522 D8 1.56073 0.01713 0.00000 -0.02408 -0.02434 1.53640 D9 0.15317 0.00617 0.00000 0.06499 0.06494 0.21812 D10 0.05798 0.00471 0.00000 0.01000 0.01022 0.06820 D11 -2.78118 -0.00990 0.00000 -0.01769 -0.01778 -2.79896 D12 -2.20561 0.03042 0.00000 0.05289 0.05332 -2.15229 D13 1.23842 0.01582 0.00000 0.02520 0.02532 1.26373 D14 2.50963 -0.00275 0.00000 0.05077 0.05084 2.56047 D15 -0.32953 -0.01735 0.00000 0.02308 0.02284 -0.30669 D16 0.95829 0.00361 0.00000 0.03301 0.03208 0.99037 D17 -1.14644 0.00708 0.00000 0.02850 0.02814 -1.11830 D18 2.99232 0.01017 0.00000 0.04694 0.04649 3.03881 D19 -3.09225 -0.01301 0.00000 -0.00739 -0.00797 -3.10022 D20 1.08621 -0.00954 0.00000 -0.01190 -0.01191 1.07430 D21 -1.05822 -0.00644 0.00000 0.00654 0.00645 -1.05177 D22 -1.14474 -0.00584 0.00000 0.00478 0.00421 -1.14053 D23 3.03372 -0.00237 0.00000 0.00027 0.00027 3.03399 D24 0.88929 0.00072 0.00000 0.01871 0.01863 0.90791 D25 -0.04008 0.00775 0.00000 0.01326 0.01351 -0.02656 D26 -3.13781 -0.00152 0.00000 0.00086 0.00107 -3.13674 D27 -1.72053 -0.00426 0.00000 -0.02263 -0.02199 -1.74252 D28 2.22421 -0.00052 0.00000 0.00497 0.00518 2.22940 D29 -0.87352 -0.00979 0.00000 -0.00743 -0.00726 -0.88078 D30 -2.64486 0.00761 0.00000 -0.09258 -0.09289 -2.73775 D31 0.54060 -0.00166 0.00000 -0.10498 -0.10534 0.43526 D32 1.95788 -0.00440 0.00000 -0.12847 -0.12840 1.82948 D33 -0.81299 -0.00260 0.00000 0.01252 0.01235 -0.80064 D34 1.19211 0.00301 0.00000 0.03016 0.03019 1.22230 D35 -3.04566 0.00097 0.00000 0.01855 0.01858 -3.02708 D36 -3.01251 0.00436 0.00000 0.01841 0.01829 -2.99422 D37 -1.00742 0.00997 0.00000 0.03606 0.03613 -0.97128 D38 1.03800 0.00793 0.00000 0.02444 0.02452 1.06252 D39 1.31679 -0.00452 0.00000 0.02227 0.02202 1.33880 D40 -2.96130 0.00109 0.00000 0.03992 0.03986 -2.92144 D41 -0.91588 -0.00095 0.00000 0.02831 0.02825 -0.88764 D42 1.82233 0.00604 0.00000 -0.05516 -0.05640 1.76593 D43 -1.98093 0.00978 0.00000 0.06959 0.07058 -1.91035 D44 0.07834 -0.00467 0.00000 -0.00713 -0.00716 0.07119 D45 -3.10363 0.00402 0.00000 0.00465 0.00455 -3.09909 D46 1.39737 0.01647 0.00000 0.01918 0.01871 1.41608 D47 0.20099 0.00247 0.00000 0.03290 0.03408 0.23508 D48 -1.64667 0.00478 0.00000 0.04466 0.04498 -1.60168 D49 2.46627 0.00812 0.00000 0.04852 0.04899 2.51525 D50 -0.08412 0.00020 0.00000 -0.00157 -0.00172 -0.08583 D51 2.76420 0.01855 0.00000 0.02906 0.02886 2.79306 D52 0.37987 -0.00350 0.00000 0.04769 0.04766 0.42753 D53 -2.61957 -0.00550 0.00000 0.03038 0.03026 -2.58931 D54 -3.13978 0.00006 0.00000 -0.00280 -0.00281 3.14060 D55 0.14397 -0.00194 0.00000 -0.02011 -0.02021 0.12376 D56 0.69432 0.01773 0.00000 -0.02440 -0.02412 0.67020 D57 -0.74383 -0.01342 0.00000 0.00428 0.00471 -0.73912 D58 1.25650 0.01078 0.00000 -0.02172 -0.02278 1.23373 D59 2.78830 0.00117 0.00000 -0.05320 -0.05381 2.73449 D60 -2.06836 0.01445 0.00000 0.02750 0.02796 -2.04040 D61 2.77667 -0.01670 0.00000 0.05618 0.05679 2.83346 D62 -1.50617 0.00750 0.00000 0.03017 0.02930 -1.47688 D63 0.02562 -0.00211 0.00000 -0.00131 -0.00173 0.02389 D64 -1.22499 -0.01482 0.00000 -0.07234 -0.07260 -1.29759 D65 0.23534 0.02181 0.00000 -0.06019 -0.06013 0.17520 D66 -3.03550 -0.00250 0.00000 -0.06566 -0.06590 -3.10140 D67 1.77760 -0.01331 0.00000 -0.05519 -0.05538 1.72223 D68 -3.04526 0.02332 0.00000 -0.04303 -0.04291 -3.08817 D69 -0.03291 -0.00098 0.00000 -0.04851 -0.04868 -0.08158 D70 1.16883 -0.00581 0.00000 -0.00658 -0.00725 1.16157 D71 -1.14904 0.00314 0.00000 -0.02036 -0.02063 -1.16967 D72 -3.06616 -0.00806 0.00000 -0.01941 -0.01969 -3.08586 D73 -0.45280 -0.02005 0.00000 0.00925 0.00859 -0.44421 D74 -2.77066 -0.01110 0.00000 -0.00452 -0.00479 -2.77545 D75 1.59540 -0.02229 0.00000 -0.00357 -0.00385 1.59155 D76 2.83000 0.00522 0.00000 0.01209 0.01160 2.84160 D77 0.51213 0.01417 0.00000 -0.00169 -0.00178 0.51036 D78 -1.40499 0.00297 0.00000 -0.00074 -0.00084 -1.40583 D79 -1.25457 -0.00247 0.00000 -0.01979 -0.01972 -1.27428 D80 0.99593 -0.00825 0.00000 -0.03197 -0.03288 0.96305 D81 3.03209 -0.00343 0.00000 -0.02930 -0.02945 3.00264 D82 0.49157 0.00467 0.00000 -0.05217 -0.05239 0.43918 D83 2.74207 -0.00111 0.00000 -0.06435 -0.06555 2.67651 D84 -1.50496 0.00371 0.00000 -0.06168 -0.06212 -1.56708 D85 -1.35915 -0.00299 0.00000 -0.04168 -0.04105 -1.40019 D86 0.89135 -0.00877 0.00000 -0.05387 -0.05421 0.83714 D87 2.92751 -0.00395 0.00000 -0.05119 -0.05078 2.87673 D88 -3.04064 -0.00635 0.00000 0.01001 0.01010 -3.03054 D89 -0.79014 -0.01214 0.00000 -0.00217 -0.00307 -0.79321 D90 1.24602 -0.00731 0.00000 0.00050 0.00036 1.24638 D91 -1.92264 0.00024 0.00000 0.02759 0.02743 -1.89521 D92 0.18614 0.00405 0.00000 0.03859 0.03792 0.22406 D93 2.27824 -0.00546 0.00000 0.01700 0.01704 2.29529 D94 0.08654 0.00577 0.00000 0.04670 0.04674 0.13329 D95 2.45875 -0.00768 0.00000 0.05337 0.05341 2.51216 D96 -1.77414 -0.01871 0.00000 0.04910 0.04923 -1.72491 D97 -2.10426 0.02218 0.00000 0.08020 0.07968 -2.02458 D98 0.26795 0.00873 0.00000 0.08687 0.08634 0.35429 D99 2.31824 -0.00230 0.00000 0.08260 0.08216 2.40040 D100 2.15950 0.01450 0.00000 0.06325 0.06307 2.22257 D101 -1.75148 0.00104 0.00000 0.06993 0.06974 -1.68174 D102 0.29881 -0.00998 0.00000 0.06566 0.06556 0.36437 D103 -0.99217 0.01912 0.00000 -0.03657 -0.03709 -1.02926 D104 1.24954 0.01290 0.00000 -0.06133 -0.06231 1.18723 D105 -3.06099 0.01322 0.00000 -0.04533 -0.04643 -3.10742 Item Value Threshold Converged? Maximum Force 0.070769 0.000015 NO RMS Force 0.013938 0.000010 NO Maximum Displacement 0.145587 0.000060 NO RMS Displacement 0.028358 0.000040 NO Predicted change in Energy= 7.299250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546002 0.522645 -0.277349 2 6 0 -1.547061 -0.347597 0.151012 3 6 0 -0.849915 -1.435545 0.949660 4 8 0 0.525805 -1.172621 0.922695 5 6 0 0.768831 0.034619 0.258566 6 8 0 -1.311675 -2.393483 1.502265 7 8 0 1.777883 0.667660 0.381570 8 6 0 -3.061005 0.354091 -1.894249 9 6 0 -1.999696 1.307925 -2.064582 10 6 0 -0.641346 0.827028 -2.072530 11 6 0 -2.750552 -0.870719 -1.229407 12 6 0 -1.440609 -1.565985 -1.581508 13 6 0 -0.346938 -0.588184 -2.129938 14 1 0 -0.655306 1.607522 -0.296706 15 1 0 -2.560963 -0.133387 0.331791 16 1 0 -3.538581 -1.443969 -0.742301 17 1 0 -4.087131 0.714437 -1.886930 18 1 0 -2.187871 2.378900 -2.071426 19 1 0 0.130787 1.589809 -2.165185 20 1 0 0.646121 -0.896347 -1.782420 21 1 0 -0.299489 -0.609683 -3.227766 22 1 0 -1.150974 -2.147132 -0.714770 23 1 0 -1.580693 -2.264279 -2.414935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393891 0.000000 3 C 2.330756 1.519039 0.000000 4 O 2.337264 2.360706 1.400880 0.000000 5 C 1.501387 2.349683 2.293324 1.399127 0.000000 6 O 3.501012 2.463116 1.198432 2.280952 3.430885 7 O 2.419845 3.484129 3.413433 2.290666 1.197521 8 C 2.994664 2.639600 4.022379 4.809493 4.405033 9 C 2.433946 2.802587 4.234888 4.631964 3.831849 10 C 1.823298 2.672865 3.781054 3.785791 2.837344 11 C 2.776313 1.904627 2.946147 3.931565 3.926800 12 C 2.619834 2.120714 2.602450 3.208201 3.290811 13 C 2.169252 2.588612 3.233409 3.228284 2.708833 14 H 1.090541 2.195033 3.294170 3.257477 2.193289 15 H 2.204880 1.051934 2.237200 3.310184 3.334834 16 H 3.610994 2.442580 3.176748 4.400577 4.662806 17 H 3.894499 3.425359 4.811261 5.721378 5.352165 18 H 3.059432 3.575424 5.046492 5.379786 4.434704 19 H 2.271741 3.454488 4.451607 4.161978 2.949625 20 H 2.387455 2.974783 3.161190 2.721847 2.246638 21 H 3.169842 3.611270 4.293706 4.268997 3.702830 22 H 2.772190 2.035876 1.835026 2.538219 3.064812 23 H 3.661530 3.202949 3.541374 4.094976 4.237075 6 7 8 9 10 6 O 0.000000 7 O 4.491317 0.000000 8 C 4.705913 5.356540 0.000000 9 C 5.186154 4.545735 1.437077 0.000000 10 C 4.858003 3.449735 2.471883 1.440986 0.000000 11 C 3.442558 5.046641 1.427779 2.451080 2.835834 12 C 3.195470 4.381956 2.531833 2.967373 2.570300 13 C 4.169259 3.521319 2.882635 2.516169 1.446650 14 H 4.435669 2.695145 3.148114 2.241100 1.939824 15 H 2.835271 4.412453 2.333009 2.852193 3.223056 16 H 3.301327 5.829825 2.188169 3.418994 3.914194 17 H 5.371123 6.288614 1.087583 2.177423 3.452616 18 H 6.026162 4.967166 2.212150 1.087402 2.190901 19 H 5.603347 3.170054 3.433357 2.151404 1.089315 20 H 4.106524 2.899976 3.913935 3.455254 2.170659 21 H 5.155546 4.355960 3.214514 2.814414 1.874987 22 H 2.236460 4.207520 3.360878 3.805226 3.308907 23 H 3.928551 5.262769 3.052588 3.613717 3.248968 11 12 13 14 15 11 C 0.000000 12 C 1.524244 0.000000 13 C 2.582274 1.566202 0.000000 14 H 3.376635 3.512630 2.876970 0.000000 15 H 1.736934 2.639743 3.341984 2.656559 0.000000 16 H 1.089440 2.262884 3.583921 4.221781 1.956281 17 H 2.175201 3.506806 3.967986 3.886366 2.823246 18 H 3.403767 4.044817 3.492283 2.468483 3.496604 19 H 3.902818 3.573374 2.230048 2.027183 4.055837 20 H 3.441492 2.200733 1.096312 3.189110 3.916298 21 H 3.173215 2.219648 1.099063 3.692387 4.244005 22 H 2.110150 1.082984 2.253774 3.810235 2.671803 23 H 2.171648 1.096283 2.100635 4.509332 3.611943 16 17 18 19 20 16 H 0.000000 17 H 2.503957 0.000000 18 H 4.266770 2.532127 0.000000 19 H 4.969172 4.316774 2.451047 0.000000 20 H 4.346663 5.000922 4.340770 2.567693 0.000000 21 H 4.167168 4.230528 3.719508 2.480319 1.750823 22 H 2.489149 4.264218 4.837421 4.208485 2.435958 23 H 2.702580 3.928583 4.695293 4.224397 2.688868 21 22 23 21 H 0.000000 22 H 3.066583 0.000000 23 H 2.244965 1.757539 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146535 -0.753118 -0.626285 2 6 0 0.054729 0.633051 -0.740468 3 6 0 1.382541 1.187456 -0.253612 4 8 0 2.174743 0.106650 0.154724 5 6 0 1.514028 -1.097656 -0.111095 6 8 0 1.751608 2.324503 -0.169040 7 8 0 2.069746 -2.155483 -0.190068 8 6 0 -2.571767 0.498454 -0.514872 9 6 0 -2.282347 -0.906892 -0.595055 10 6 0 -1.274134 -1.449564 0.279848 11 6 0 -1.548698 1.357862 -0.011580 12 6 0 -0.753896 0.892210 1.202825 13 6 0 -0.718353 -0.665562 1.361164 14 1 0 -0.249378 -1.448507 -1.367207 15 1 0 -0.532368 1.192582 -1.410400 16 1 0 -1.546901 2.416206 -0.270004 17 1 0 -3.331618 0.910854 -1.174714 18 1 0 -2.716246 -1.537810 -1.367141 19 1 0 -1.061203 -2.510736 0.156631 20 1 0 0.256560 -0.985492 1.747285 21 1 0 -1.459311 -1.014281 2.094184 22 1 0 0.213823 1.375357 1.148569 23 1 0 -1.233964 1.219014 2.132649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3106087 0.9106914 0.6511501 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 837.2766924778 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.62D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.006847 -0.002308 -0.012706 Ang= 1.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.520668528 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011616662 0.079354187 0.014807418 2 6 -0.019744493 0.000513693 0.063861655 3 6 -0.011691746 0.022170597 -0.002339945 4 8 0.005543756 -0.004976348 -0.003021661 5 6 -0.024292575 0.019593765 0.025700433 6 8 0.001861655 -0.001517155 0.004437474 7 8 0.009822098 -0.010344603 -0.009023296 8 6 0.023343552 0.033248594 0.009519990 9 6 -0.024111567 -0.045350560 -0.033255767 10 6 -0.023375575 0.035427895 0.073721951 11 6 0.035370794 0.002789629 -0.025890161 12 6 -0.003203766 -0.033311574 -0.061484890 13 6 0.006176188 -0.046354288 -0.081014541 14 1 0.008410754 -0.007206191 0.040922411 15 1 -0.002342819 0.023934206 0.048211101 16 1 0.002100149 -0.003327470 -0.005411870 17 1 0.000253195 0.000709626 0.002339780 18 1 -0.002414002 -0.001879911 -0.009263977 19 1 0.003724591 -0.007229399 -0.009393792 20 1 -0.001541018 0.005397515 -0.004514278 21 1 0.001533862 -0.036777082 -0.009304844 22 1 0.006135356 -0.016975930 -0.026121799 23 1 -0.003175054 -0.007889195 -0.003481393 ------------------------------------------------------------------- Cartesian Forces: Max 0.081014541 RMS 0.026824846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068866207 RMS 0.013565847 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00681 0.00011 0.00258 0.00500 0.00773 Eigenvalues --- 0.01047 0.01237 0.01259 0.01394 0.01519 Eigenvalues --- 0.01715 0.01796 0.01906 0.01958 0.02567 Eigenvalues --- 0.02892 0.03043 0.03444 0.03669 0.03928 Eigenvalues --- 0.03946 0.04287 0.04703 0.05043 0.05260 Eigenvalues --- 0.05971 0.06058 0.07436 0.08189 0.09379 Eigenvalues --- 0.09899 0.10536 0.10636 0.11268 0.12184 Eigenvalues --- 0.12941 0.13825 0.15591 0.16706 0.18446 Eigenvalues --- 0.19169 0.20981 0.22989 0.23414 0.26253 Eigenvalues --- 0.27424 0.28996 0.30335 0.31243 0.32346 Eigenvalues --- 0.33184 0.33357 0.34331 0.34472 0.35034 Eigenvalues --- 0.35301 0.35628 0.36228 0.36577 0.38788 Eigenvalues --- 0.41545 0.92646 0.937791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R10 R21 D9 D97 1 0.45196 0.24025 0.22505 -0.22432 -0.19488 D99 D8 D100 A6 D98 1 -0.16699 -0.16536 -0.16094 -0.15302 -0.15004 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05105 0.05105 0.08792 0.00500 2 R2 0.00877 0.00877 0.00456 0.00011 3 R3 -0.16235 -0.16235 -0.00148 0.00258 4 R4 0.00375 0.00375 0.00254 -0.00681 5 R5 0.00756 0.00756 0.00503 0.00773 6 R6 -0.14233 -0.14233 -0.00397 0.01047 7 R7 -0.00055 -0.00055 -0.00279 0.01237 8 R8 -0.00086 -0.00086 -0.00765 0.01259 9 R9 0.00007 0.00007 -0.00136 0.01394 10 R10 0.35547 0.35547 0.00140 0.01519 11 R11 -0.00070 -0.00070 0.00796 0.01715 12 R12 -0.00007 -0.00007 -0.00512 0.01796 13 R13 -0.05527 -0.05527 0.00671 0.01906 14 R14 0.04975 0.04975 -0.00064 0.01958 15 R15 -0.00026 -0.00026 0.00236 0.02567 16 R16 0.04765 0.04765 0.00578 0.02892 17 R17 -0.00029 -0.00029 0.00363 0.03043 18 R18 0.06154 0.06154 0.00761 0.03444 19 R19 0.00118 0.00118 -0.00029 0.03669 20 R20 0.00896 0.00896 -0.00251 0.03928 21 R21 0.21175 0.21175 0.00395 0.03946 22 R22 0.00120 0.00120 -0.00959 0.04287 23 R23 0.00819 0.00819 0.00699 0.04703 24 R24 -0.00210 -0.00210 0.00639 0.05043 25 R25 -0.00047 -0.00047 0.00868 0.05260 26 R26 -0.00005 -0.00005 -0.00104 0.05971 27 R27 -0.00264 -0.00264 0.00048 0.06058 28 A1 -0.00866 -0.00866 -0.00973 0.07436 29 A2 0.02695 0.02695 0.00016 0.08189 30 A3 -0.06523 -0.06523 0.01106 0.09379 31 A4 -0.02712 -0.02712 -0.00949 0.09899 32 A5 -0.04447 -0.04447 0.02303 0.10536 33 A6 0.15954 0.15954 0.00695 0.10636 34 A7 -0.00907 -0.00907 0.00822 0.11268 35 A8 -0.02460 -0.02460 0.02172 0.12184 36 A9 -0.02981 -0.02981 -0.00455 0.12941 37 A10 -0.00629 -0.00629 0.01693 0.13825 38 A11 -0.02930 -0.02930 -0.00207 0.15591 39 A12 0.16804 0.16804 -0.00412 0.16706 40 A13 0.00625 0.00625 -0.00663 0.18446 41 A14 -0.00250 -0.00250 0.02284 0.19169 42 A15 0.03518 0.03518 -0.02142 0.20981 43 A16 -0.00391 -0.00391 -0.00263 0.22989 44 A17 -0.04286 -0.04286 -0.00501 0.23414 45 A18 -0.00052 -0.00052 -0.01800 0.26253 46 A19 0.00589 0.00589 -0.01644 0.27424 47 A20 0.00490 0.00490 0.00367 0.28996 48 A21 -0.00724 -0.00724 -0.01188 0.30335 49 A22 -0.00343 -0.00343 0.00310 0.31243 50 A23 0.00190 0.00190 0.00361 0.32346 51 A24 0.02176 0.02176 -0.00396 0.33184 52 A25 0.00166 0.00166 0.00737 0.33357 53 A26 -0.00559 -0.00559 -0.00590 0.34331 54 A27 0.00212 0.00212 -0.01426 0.34472 55 A28 -0.00285 -0.00285 -0.00016 0.35034 56 A29 0.03293 0.03293 0.00080 0.35301 57 A30 0.10557 0.10557 0.00839 0.35628 58 A31 -0.00341 -0.00341 0.00094 0.36228 59 A32 -0.01813 -0.01813 -0.01822 0.36577 60 A33 -0.01079 -0.01079 0.03836 0.38788 61 A34 0.00978 0.00978 0.01815 0.41545 62 A35 -0.00138 -0.00138 -0.00025 0.92646 63 A36 0.12987 0.12987 0.00170 0.93779 64 A37 0.00847 0.00847 0.000001000.00000 65 A38 -0.02077 -0.02077 0.000001000.00000 66 A39 -0.01727 -0.01727 0.000001000.00000 67 A40 -0.01354 -0.01354 0.000001000.00000 68 A41 0.14166 0.14166 0.000001000.00000 69 A42 -0.00922 -0.00922 0.000001000.00000 70 A43 0.00651 0.00651 0.000001000.00000 71 A44 -0.00611 -0.00611 0.000001000.00000 72 A45 -0.02222 -0.02222 0.000001000.00000 73 A46 0.02319 0.02319 0.000001000.00000 74 A47 -0.00383 -0.00383 0.000001000.00000 75 A48 0.01488 0.01488 0.000001000.00000 76 A49 -0.00211 -0.00211 0.000001000.00000 77 A50 -0.03165 -0.03165 0.000001000.00000 78 A51 -0.03195 -0.03195 0.000001000.00000 79 A52 0.07342 0.07342 0.000001000.00000 80 A53 0.00074 0.00074 0.000001000.00000 81 A54 0.00417 0.00417 0.000001000.00000 82 A55 0.00188 0.00188 0.000001000.00000 83 A56 -0.17779 -0.17779 0.000001000.00000 84 A57 -0.10953 -0.10953 0.000001000.00000 85 D1 -0.00161 -0.00161 0.000001000.00000 86 D2 0.03387 0.03387 0.000001000.00000 87 D3 -0.15932 -0.15932 0.000001000.00000 88 D4 -0.02366 -0.02366 0.000001000.00000 89 D5 0.01182 0.01182 0.000001000.00000 90 D6 -0.18137 -0.18137 0.000001000.00000 91 D7 0.17034 0.17034 0.000001000.00000 92 D8 0.20582 0.20582 0.000001000.00000 93 D9 0.01263 0.01263 0.000001000.00000 94 D10 0.00561 0.00561 0.000001000.00000 95 D11 0.02813 0.02813 0.000001000.00000 96 D12 -0.00207 -0.00207 0.000001000.00000 97 D13 0.02045 0.02045 0.000001000.00000 98 D14 -0.16036 -0.16036 0.000001000.00000 99 D15 -0.13783 -0.13783 0.000001000.00000 100 D16 -0.00869 -0.00869 0.000001000.00000 101 D17 0.00915 0.00915 0.000001000.00000 102 D18 -0.01265 -0.01265 0.000001000.00000 103 D19 -0.01951 -0.01951 0.000001000.00000 104 D20 -0.00168 -0.00168 0.000001000.00000 105 D21 -0.02348 -0.02348 0.000001000.00000 106 D22 0.00533 0.00533 0.000001000.00000 107 D23 0.02317 0.02317 0.000001000.00000 108 D24 0.00136 0.00136 0.000001000.00000 109 D25 -0.00277 -0.00277 0.000001000.00000 110 D26 0.00319 0.00319 0.000001000.00000 111 D27 0.03498 0.03498 0.000001000.00000 112 D28 -0.05077 -0.05077 0.000001000.00000 113 D29 -0.04481 -0.04481 0.000001000.00000 114 D30 0.13994 0.13994 0.000001000.00000 115 D31 0.14590 0.14590 0.000001000.00000 116 D32 0.17769 0.17769 0.000001000.00000 117 D33 -0.03512 -0.03512 0.000001000.00000 118 D34 -0.03730 -0.03730 0.000001000.00000 119 D35 -0.02305 -0.02305 0.000001000.00000 120 D36 0.00811 0.00811 0.000001000.00000 121 D37 0.00594 0.00594 0.000001000.00000 122 D38 0.02019 0.02019 0.000001000.00000 123 D39 -0.02506 -0.02506 0.000001000.00000 124 D40 -0.02723 -0.02723 0.000001000.00000 125 D41 -0.01298 -0.01298 0.000001000.00000 126 D42 0.09632 0.09632 0.000001000.00000 127 D43 -0.07545 -0.07545 0.000001000.00000 128 D44 0.00690 0.00690 0.000001000.00000 129 D45 0.00148 0.00148 0.000001000.00000 130 D46 0.03324 0.03324 0.000001000.00000 131 D47 -0.01348 -0.01348 0.000001000.00000 132 D48 -0.03548 -0.03548 0.000001000.00000 133 D49 -0.02248 -0.02248 0.000001000.00000 134 D50 -0.00811 -0.00811 0.000001000.00000 135 D51 -0.03049 -0.03049 0.000001000.00000 136 D52 -0.10496 -0.10496 0.000001000.00000 137 D53 -0.04606 -0.04606 0.000001000.00000 138 D54 -0.04249 -0.04249 0.000001000.00000 139 D55 0.01641 0.01641 0.000001000.00000 140 D56 0.06786 0.06786 0.000001000.00000 141 D57 -0.07677 -0.07677 0.000001000.00000 142 D58 0.07269 0.07269 0.000001000.00000 143 D59 0.06975 0.06975 0.000001000.00000 144 D60 -0.00004 -0.00004 0.000001000.00000 145 D61 -0.14467 -0.14467 0.000001000.00000 146 D62 0.00479 0.00479 0.000001000.00000 147 D63 0.00185 0.00185 0.000001000.00000 148 D64 0.07392 0.07392 0.000001000.00000 149 D65 0.21646 0.21646 0.000001000.00000 150 D66 0.06299 0.06299 0.000001000.00000 151 D67 0.01680 0.01680 0.000001000.00000 152 D68 0.15934 0.15934 0.000001000.00000 153 D69 0.00587 0.00587 0.000001000.00000 154 D70 -0.04115 -0.04115 0.000001000.00000 155 D71 0.03254 0.03254 0.000001000.00000 156 D72 -0.00233 -0.00233 0.000001000.00000 157 D73 -0.14549 -0.14549 0.000001000.00000 158 D74 -0.07181 -0.07181 0.000001000.00000 159 D75 -0.10667 -0.10667 0.000001000.00000 160 D76 0.02025 0.02025 0.000001000.00000 161 D77 0.09393 0.09393 0.000001000.00000 162 D78 0.05906 0.05906 0.000001000.00000 163 D79 0.06048 0.06048 0.000001000.00000 164 D80 0.03355 0.03355 0.000001000.00000 165 D81 0.03047 0.03047 0.000001000.00000 166 D82 0.12789 0.12789 0.000001000.00000 167 D83 0.10096 0.10096 0.000001000.00000 168 D84 0.09788 0.09788 0.000001000.00000 169 D85 0.06820 0.06820 0.000001000.00000 170 D86 0.04127 0.04127 0.000001000.00000 171 D87 0.03819 0.03819 0.000001000.00000 172 D88 -0.01772 -0.01772 0.000001000.00000 173 D89 -0.04465 -0.04465 0.000001000.00000 174 D90 -0.04773 -0.04773 0.000001000.00000 175 D91 -0.02062 -0.02062 0.000001000.00000 176 D92 -0.00965 -0.00965 0.000001000.00000 177 D93 -0.00844 -0.00844 0.000001000.00000 178 D94 -0.03091 -0.03091 0.000001000.00000 179 D95 -0.11341 -0.11341 0.000001000.00000 180 D96 -0.10803 -0.10803 0.000001000.00000 181 D97 0.00830 0.00830 0.000001000.00000 182 D98 -0.07419 -0.07419 0.000001000.00000 183 D99 -0.06881 -0.06881 0.000001000.00000 184 D100 0.00315 0.00315 0.000001000.00000 185 D101 -0.07934 -0.07934 0.000001000.00000 186 D102 -0.07396 -0.07396 0.000001000.00000 187 D103 0.09612 0.09612 0.000001000.00000 188 D104 0.06692 0.06692 0.000001000.00000 189 D105 0.08182 0.08182 0.000001000.00000 RFO step: Lambda0=9.045143480D-02 Lambda=-3.56831902D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.02087978 RMS(Int)= 0.00075904 Iteration 2 RMS(Cart)= 0.00065650 RMS(Int)= 0.00040975 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00040975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 0.01538 0.00000 -0.03034 -0.02971 2.60437 R2 2.83721 -0.00886 0.00000 -0.01434 -0.01414 2.82307 R3 3.44553 0.05059 0.00000 0.20042 0.20019 3.64572 R4 2.06082 -0.00874 0.00000 -0.01092 -0.01092 2.04991 R5 2.87057 -0.01775 0.00000 -0.01315 -0.01341 2.85716 R6 3.59922 0.02561 0.00000 0.13806 0.13789 3.73712 R7 1.98787 -0.00518 0.00000 0.00401 0.00429 1.99216 R8 2.64728 0.00596 0.00000 -0.00057 -0.00093 2.64635 R9 2.26471 0.00254 0.00000 0.00083 0.00083 2.26553 R10 3.46770 0.05874 0.00000 -0.02821 -0.02812 3.43958 R11 2.64397 0.00587 0.00000 0.00233 0.00203 2.64600 R12 2.26299 0.00188 0.00000 0.00099 0.00099 2.26398 R13 2.71568 -0.04310 0.00000 0.02145 0.02134 2.73702 R14 2.69811 -0.00250 0.00000 -0.03838 -0.03824 2.65987 R15 2.05523 0.00001 0.00000 0.00032 0.00032 2.05555 R16 2.72307 -0.00538 0.00000 -0.04690 -0.04711 2.67596 R17 2.05489 -0.00138 0.00000 -0.00013 -0.00013 2.05477 R18 2.73377 0.06887 0.00000 -0.00900 -0.00886 2.72491 R19 2.05851 -0.00162 0.00000 -0.00127 -0.00127 2.05724 R20 2.88040 0.01819 0.00000 -0.00418 -0.00423 2.87617 R21 3.28233 0.04007 0.00000 0.02950 0.02978 3.31211 R22 2.05874 -0.00219 0.00000 -0.00100 -0.00100 2.05775 R23 2.95969 -0.01331 0.00000 -0.00541 -0.00555 2.95414 R24 2.04654 0.01044 0.00000 0.00268 0.00295 2.04949 R25 2.07168 0.00808 0.00000 0.00056 0.00056 2.07223 R26 2.07173 -0.00434 0.00000 -0.00197 -0.00197 2.06976 R27 2.07693 0.01008 0.00000 0.00249 0.00249 2.07942 A1 1.89263 -0.00048 0.00000 0.00397 0.00345 1.89608 A2 1.94899 -0.01896 0.00000 -0.02633 -0.02590 1.92309 A3 2.15863 -0.00070 0.00000 0.03894 0.03576 2.19438 A4 2.03924 0.00319 0.00000 0.00248 0.00224 2.04148 A5 2.00146 -0.00556 0.00000 0.02934 0.02720 2.02866 A6 1.38087 0.02763 0.00000 -0.07107 -0.06961 1.31125 A7 1.85368 0.00330 0.00000 0.00657 0.00665 1.86032 A8 1.98509 -0.00154 0.00000 0.00026 0.00027 1.98536 A9 2.23685 -0.00369 0.00000 0.00653 0.00580 2.24265 A10 2.06500 -0.01120 0.00000 -0.00714 -0.00722 2.05778 A11 2.09190 0.00128 0.00000 0.01205 0.01114 2.10304 A12 1.12791 0.00982 0.00000 -0.04397 -0.04385 1.08406 A13 1.88195 -0.00238 0.00000 -0.00217 -0.00197 1.87998 A14 2.26280 0.00370 0.00000 0.00194 0.00185 2.26465 A15 1.29279 0.01840 0.00000 -0.00158 -0.00193 1.29086 A16 2.13801 -0.00109 0.00000 0.00022 0.00011 2.13812 A17 1.78896 0.00490 0.00000 0.00559 0.00571 1.79467 A18 1.61587 -0.01270 0.00000 -0.00297 -0.00290 1.61298 A19 1.91948 0.00385 0.00000 -0.00753 -0.00762 1.91186 A20 1.87317 -0.00426 0.00000 -0.00043 -0.00012 1.87306 A21 2.21774 0.01186 0.00000 0.01105 0.01073 2.22847 A22 2.15763 -0.00390 0.00000 -0.00297 -0.00342 2.15422 A23 2.05329 0.00429 0.00000 0.00587 0.00561 2.05890 A24 2.06880 -0.00139 0.00000 -0.00794 -0.00785 2.06095 A25 2.07858 -0.00117 0.00000 0.00267 0.00279 2.08138 A26 2.06612 0.00743 0.00000 0.00845 0.00798 2.07410 A27 2.12545 -0.00589 0.00000 -0.01088 -0.01070 2.11475 A28 2.08493 -0.00151 0.00000 0.00377 0.00398 2.08890 A29 1.67054 -0.00470 0.00000 -0.00625 -0.00632 1.66422 A30 1.43550 0.03329 0.00000 -0.03581 -0.03595 1.39955 A31 1.73511 -0.00910 0.00000 -0.01597 -0.01595 1.71917 A32 2.11593 -0.00437 0.00000 0.00635 0.00566 2.12159 A33 2.02079 0.00782 0.00000 0.01178 0.01149 2.03228 A34 2.13814 -0.00648 0.00000 -0.01007 -0.01104 2.12710 A35 1.81241 -0.00566 0.00000 0.00392 0.00408 1.81649 A36 1.31777 0.02937 0.00000 -0.03067 -0.03062 1.28715 A37 1.85201 -0.01079 0.00000 -0.01474 -0.01489 1.83713 A38 2.06076 -0.00021 0.00000 0.00861 0.00840 2.06916 A39 1.64899 -0.00473 0.00000 0.01144 0.01159 1.66058 A40 2.09706 0.00466 0.00000 0.00840 0.00827 2.10533 A41 1.88331 0.02253 0.00000 -0.04917 -0.04938 1.83394 A42 2.07705 -0.00847 0.00000 -0.00391 -0.00448 2.07257 A43 1.47107 -0.00514 0.00000 -0.00142 -0.00145 1.46962 A44 1.97821 0.00312 0.00000 0.00318 0.00253 1.98073 A45 1.86475 -0.01549 0.00000 0.01764 0.01794 1.88269 A46 1.93515 0.00818 0.00000 -0.01960 -0.01946 1.91569 A47 2.01364 0.00337 0.00000 -0.00166 -0.00164 2.01200 A48 1.79332 -0.00477 0.00000 0.00050 0.00062 1.79394 A49 1.87633 0.00741 0.00000 -0.00302 -0.00309 1.87323 A50 2.04288 -0.02192 0.00000 0.00758 0.00734 2.05021 A51 2.03392 -0.00127 0.00000 0.00645 0.00633 2.04025 A52 1.63841 0.03515 0.00000 -0.01036 -0.01032 1.62809 A53 1.92414 0.01102 0.00000 0.00830 0.00814 1.93228 A54 1.94734 -0.01292 0.00000 -0.01389 -0.01379 1.93355 A55 1.84629 -0.00760 0.00000 -0.00511 -0.00507 1.84122 A56 1.43467 -0.00318 0.00000 0.06216 0.06235 1.49702 A57 2.16725 -0.00622 0.00000 0.02786 0.02825 2.19549 D1 -0.02480 -0.00691 0.00000 0.00528 0.00538 -0.01942 D2 -2.32636 0.00656 0.00000 0.00910 0.00923 -2.31713 D3 2.63854 -0.00418 0.00000 0.06428 0.06452 2.70306 D4 2.24650 -0.01769 0.00000 -0.00855 -0.00854 2.23797 D5 -0.05506 -0.00422 0.00000 -0.00474 -0.00469 -0.05975 D6 -1.37334 -0.01495 0.00000 0.05044 0.05060 -1.32274 D7 -2.44522 0.00433 0.00000 -0.10058 -0.10164 -2.54686 D8 1.53640 0.01780 0.00000 -0.09676 -0.09779 1.43861 D9 0.21812 0.00707 0.00000 -0.04158 -0.04250 0.17562 D10 0.06820 0.00411 0.00000 -0.00622 -0.00626 0.06194 D11 -2.79896 -0.00904 0.00000 -0.03493 -0.03499 -2.83395 D12 -2.15229 0.02811 0.00000 0.02456 0.02447 -2.12782 D13 1.26373 0.01496 0.00000 -0.00416 -0.00426 1.25948 D14 2.56047 -0.00401 0.00000 0.09466 0.09442 2.65490 D15 -0.30669 -0.01716 0.00000 0.06594 0.06570 -0.24099 D16 0.99037 0.00363 0.00000 0.00311 0.00350 0.99386 D17 -1.11830 0.00640 0.00000 -0.00265 -0.00228 -1.12057 D18 3.03881 0.00877 0.00000 0.01062 0.01084 3.04965 D19 -3.10022 -0.01153 0.00000 -0.01307 -0.01290 -3.11312 D20 1.07430 -0.00875 0.00000 -0.01883 -0.01867 1.05563 D21 -1.05177 -0.00638 0.00000 -0.00556 -0.00556 -1.05733 D22 -1.14053 -0.00483 0.00000 -0.01345 -0.01411 -1.15464 D23 3.03399 -0.00205 0.00000 -0.01921 -0.01988 3.01411 D24 0.90791 0.00032 0.00000 -0.00594 -0.00677 0.90115 D25 -0.02656 0.00721 0.00000 -0.00281 -0.00290 -0.02946 D26 -3.13674 -0.00126 0.00000 -0.00257 -0.00247 -3.13921 D27 -1.74252 -0.00386 0.00000 -0.00891 -0.00899 -1.75151 D28 2.22940 -0.00100 0.00000 -0.00214 -0.00224 2.22716 D29 -0.88078 -0.00947 0.00000 -0.00190 -0.00181 -0.88259 D30 -2.73775 0.00646 0.00000 -0.05424 -0.05468 -2.79243 D31 0.43526 -0.00201 0.00000 -0.05400 -0.05425 0.38101 D32 1.82948 -0.00461 0.00000 -0.06034 -0.06077 1.76871 D33 -0.80064 -0.00238 0.00000 0.00681 0.00675 -0.79389 D34 1.22230 0.00270 0.00000 0.01059 0.01043 1.23273 D35 -3.02708 0.00105 0.00000 0.00267 0.00278 -3.02430 D36 -2.99422 0.00469 0.00000 0.00355 0.00345 -2.99077 D37 -0.97128 0.00977 0.00000 0.00733 0.00713 -0.96415 D38 1.06252 0.00812 0.00000 -0.00059 -0.00052 1.06200 D39 1.33880 -0.00397 0.00000 0.00449 0.00440 1.34320 D40 -2.92144 0.00112 0.00000 0.00827 0.00807 -2.91337 D41 -0.88764 -0.00053 0.00000 0.00035 0.00043 -0.88721 D42 1.76593 0.00614 0.00000 -0.03290 -0.03304 1.73290 D43 -1.91035 0.00940 0.00000 0.03153 0.03194 -1.87841 D44 0.07119 -0.00453 0.00000 -0.00166 -0.00159 0.06960 D45 -3.09909 0.00331 0.00000 -0.00183 -0.00194 -3.10103 D46 1.41608 0.01601 0.00000 -0.00211 -0.00236 1.41371 D47 0.23508 0.00256 0.00000 -0.00768 -0.00766 0.22741 D48 -1.60168 0.00341 0.00000 -0.00384 -0.00394 -1.60562 D49 2.51525 0.00733 0.00000 -0.00433 -0.00436 2.51089 D50 -0.08583 0.00039 0.00000 0.00492 0.00487 -0.08096 D51 2.79306 0.01605 0.00000 0.03513 0.03481 2.82787 D52 0.42753 -0.00525 0.00000 0.00779 0.00771 0.43524 D53 -2.58931 -0.00555 0.00000 -0.00501 -0.00485 -2.59416 D54 3.14060 -0.00130 0.00000 0.00994 0.00979 -3.13279 D55 0.12376 -0.00160 0.00000 -0.00285 -0.00277 0.12099 D56 0.67020 0.01765 0.00000 0.01424 0.01428 0.68449 D57 -0.73912 -0.01311 0.00000 0.04599 0.04603 -0.69309 D58 1.23373 0.01040 0.00000 -0.00211 -0.00238 1.23135 D59 2.73449 0.00191 0.00000 0.00317 0.00305 2.73754 D60 -2.04040 0.01372 0.00000 0.01473 0.01485 -2.02556 D61 2.83346 -0.01704 0.00000 0.04649 0.04659 2.88005 D62 -1.47688 0.00647 0.00000 -0.00161 -0.00182 -1.47870 D63 0.02389 -0.00202 0.00000 0.00366 0.00361 0.02750 D64 -1.29759 -0.01228 0.00000 -0.01238 -0.01213 -1.30971 D65 0.17520 0.02368 0.00000 -0.05777 -0.05793 0.11727 D66 -3.10140 -0.00123 0.00000 0.00639 0.00684 -3.09455 D67 1.72223 -0.01233 0.00000 -0.00098 -0.00084 1.72139 D68 -3.08817 0.02363 0.00000 -0.04637 -0.04664 -3.13481 D69 -0.08158 -0.00128 0.00000 0.01779 0.01813 -0.06345 D70 1.16157 -0.00612 0.00000 0.02880 0.02838 1.18996 D71 -1.16967 0.00323 0.00000 -0.00121 -0.00163 -1.17130 D72 -3.08586 -0.00725 0.00000 0.00878 0.00838 -3.07748 D73 -0.44421 -0.02114 0.00000 0.05843 0.05848 -0.38573 D74 -2.77545 -0.01179 0.00000 0.02843 0.02847 -2.74698 D75 1.59155 -0.02227 0.00000 0.03841 0.03848 1.63002 D76 2.84160 0.00434 0.00000 -0.01192 -0.01167 2.82993 D77 0.51036 0.01369 0.00000 -0.04193 -0.04168 0.46868 D78 -1.40583 0.00321 0.00000 -0.03194 -0.03168 -1.43751 D79 -1.27428 -0.00241 0.00000 -0.02889 -0.02893 -1.30322 D80 0.96305 -0.00793 0.00000 -0.01488 -0.01479 0.94826 D81 3.00264 -0.00372 0.00000 -0.01868 -0.01866 2.98398 D82 0.43918 0.00586 0.00000 -0.04136 -0.04143 0.39775 D83 2.67651 0.00034 0.00000 -0.02735 -0.02729 2.64923 D84 -1.56708 0.00455 0.00000 -0.03116 -0.03116 -1.59824 D85 -1.40019 -0.00268 0.00000 -0.02803 -0.02791 -1.42811 D86 0.83714 -0.00820 0.00000 -0.01402 -0.01377 0.82337 D87 2.87673 -0.00399 0.00000 -0.01782 -0.01764 2.85909 D88 -3.03054 -0.00645 0.00000 0.00332 0.00316 -3.02738 D89 -0.79321 -0.01197 0.00000 0.01733 0.01730 -0.77591 D90 1.24638 -0.00775 0.00000 0.01353 0.01343 1.25981 D91 -1.89521 0.00026 0.00000 0.00294 0.00296 -1.89225 D92 0.22406 0.00453 0.00000 0.00299 0.00284 0.22689 D93 2.29529 -0.00459 0.00000 -0.00465 -0.00452 2.29077 D94 0.13329 0.00465 0.00000 -0.00587 -0.00588 0.12740 D95 2.51216 -0.00835 0.00000 0.02156 0.02160 2.53376 D96 -1.72491 -0.01877 0.00000 0.01189 0.01192 -1.71299 D97 -2.02458 0.02063 0.00000 -0.03165 -0.03171 -2.05629 D98 0.35429 0.00763 0.00000 -0.00422 -0.00423 0.35007 D99 2.40040 -0.00279 0.00000 -0.01388 -0.01391 2.38650 D100 2.22257 0.01307 0.00000 -0.02750 -0.02757 2.19500 D101 -1.68174 0.00008 0.00000 -0.00006 -0.00008 -1.68182 D102 0.36437 -0.01035 0.00000 -0.00973 -0.00976 0.35461 D103 -1.02926 0.01853 0.00000 -0.02134 -0.02113 -1.05039 D104 1.18723 0.01243 0.00000 -0.00384 -0.00397 1.18326 D105 -3.10742 0.01328 0.00000 -0.00614 -0.00614 -3.11356 Item Value Threshold Converged? Maximum Force 0.068866 0.000015 NO RMS Force 0.013566 0.000010 NO Maximum Displacement 0.106439 0.000060 NO RMS Displacement 0.021094 0.000040 NO Predicted change in Energy= 1.852897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533763 0.523071 -0.221024 2 6 0 -1.523689 -0.345201 0.185799 3 6 0 -0.838960 -1.447407 0.961851 4 8 0 0.537713 -1.191657 0.940576 5 6 0 0.777700 0.027329 0.294784 6 8 0 -1.306620 -2.413201 1.496475 7 8 0 1.801820 0.639923 0.400716 8 6 0 -3.071151 0.346646 -1.905339 9 6 0 -2.000658 1.305659 -2.084524 10 6 0 -0.664238 0.838808 -2.119768 11 6 0 -2.769010 -0.866776 -1.259202 12 6 0 -1.444211 -1.547501 -1.572286 13 6 0 -0.356891 -0.570007 -2.125486 14 1 0 -0.635209 1.598714 -0.318052 15 1 0 -2.550337 -0.150748 0.325544 16 1 0 -3.551401 -1.443945 -0.768823 17 1 0 -4.093532 0.717662 -1.888467 18 1 0 -2.197770 2.374976 -2.087572 19 1 0 0.111812 1.596865 -2.210556 20 1 0 0.639512 -0.861207 -1.776204 21 1 0 -0.309565 -0.619717 -3.223723 22 1 0 -1.150520 -2.121217 -0.700030 23 1 0 -1.577408 -2.255366 -2.399129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378171 0.000000 3 C 2.318431 1.511942 0.000000 4 O 2.331881 2.352776 1.400388 0.000000 5 C 1.493905 2.333891 2.287665 1.400203 0.000000 6 O 3.488381 2.457969 1.198869 2.280955 3.427045 7 O 2.419745 3.475006 3.412555 2.290000 1.198046 8 C 3.050636 2.691867 4.052417 4.846597 4.444790 9 C 2.497370 2.847316 4.267237 4.672381 3.874856 10 C 1.929234 2.730600 3.841052 3.864348 2.927071 11 C 2.829455 1.977598 2.999217 3.984844 3.974097 12 C 2.634786 2.131363 2.607336 3.220113 3.301958 13 C 2.202971 2.598845 3.245592 3.253844 2.738943 14 H 1.084764 2.195920 3.310365 3.278118 2.200257 15 H 2.195299 1.054204 2.239424 3.316294 3.332940 16 H 3.643539 2.496028 3.217543 4.439205 4.694360 17 H 3.935757 3.469344 4.837776 5.753035 5.382569 18 H 3.111667 3.608595 5.075032 5.419725 4.476660 19 H 2.351178 3.491275 4.498413 4.229288 3.030442 20 H 2.389851 2.965663 3.166457 2.738696 2.257783 21 H 3.220626 3.629642 4.299344 4.287935 3.739078 22 H 2.757190 2.019451 1.820147 2.530968 3.053512 23 H 3.681447 3.214572 3.534726 4.093757 4.244337 6 7 8 9 10 6 O 0.000000 7 O 4.492733 0.000000 8 C 4.722569 5.399051 0.000000 9 C 5.209142 4.591129 1.448367 0.000000 10 C 4.905653 3.531833 2.466056 1.416055 0.000000 11 C 3.481920 5.090968 1.407542 2.447651 2.842473 12 C 3.191499 4.383410 2.519057 2.951702 2.569546 13 C 4.173481 3.536334 2.873312 2.494348 1.441962 14 H 4.454072 2.715699 3.165591 2.251833 1.955628 15 H 2.834890 4.424035 2.344246 2.869093 3.242860 16 H 3.333177 5.862363 2.174517 3.419970 3.920679 17 H 5.387672 6.324680 1.087751 2.182728 3.439220 18 H 6.046997 5.019831 2.215880 1.087336 2.170845 19 H 5.642220 3.254322 3.433286 2.136168 1.088644 20 H 4.111756 2.888483 3.904433 3.429412 2.169759 21 H 5.146938 4.379635 3.209104 2.804397 1.863278 22 H 2.221318 4.189492 3.351409 3.792498 3.318716 23 H 3.908193 5.257472 3.040652 3.599864 3.238184 11 12 13 14 15 11 C 0.000000 12 C 1.522005 0.000000 13 C 2.580085 1.563262 0.000000 14 H 3.393745 3.482277 2.836834 0.000000 15 H 1.752693 2.603112 3.315800 2.672554 0.000000 16 H 1.088913 2.257549 3.578994 4.238530 1.967771 17 H 2.158884 3.499977 3.959389 3.899032 2.835036 18 H 3.394328 4.027306 3.473211 2.485031 3.510942 19 H 3.908162 3.565899 2.218615 2.034604 4.070994 20 H 3.447512 2.203289 1.095269 3.130868 3.885515 21 H 3.157412 2.208042 1.100380 3.670205 4.223539 22 H 2.122688 1.084544 2.251227 3.774829 2.625649 23 H 2.155814 1.096578 2.098804 4.480240 3.577688 16 17 18 19 20 16 H 0.000000 17 H 2.494004 0.000000 18 H 4.260935 2.525915 0.000000 19 H 4.974359 4.308324 2.440236 0.000000 20 H 4.349500 4.990705 4.315090 2.551323 0.000000 21 H 4.149143 4.229645 3.718110 2.473318 1.747677 22 H 2.495528 4.258278 4.820555 4.207054 2.439260 23 H 2.685694 3.928175 4.682092 4.210547 2.691922 21 22 23 21 H 0.000000 22 H 3.054625 0.000000 23 H 2.227718 1.757034 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186990 -0.746766 -0.657876 2 6 0 0.091259 0.624682 -0.754412 3 6 0 1.400077 1.185593 -0.246137 4 8 0 2.194655 0.108036 0.164476 5 6 0 1.538143 -1.094628 -0.123899 6 8 0 1.758451 2.325257 -0.146029 7 8 0 2.093938 -2.154857 -0.172082 8 6 0 -2.587356 0.513426 -0.511938 9 6 0 -2.304334 -0.905065 -0.586439 10 6 0 -1.337082 -1.455444 0.289185 11 6 0 -1.584299 1.360918 -0.005175 12 6 0 -0.760249 0.883863 1.182201 13 6 0 -0.737537 -0.671221 1.340278 14 1 0 -0.257328 -1.462442 -1.341325 15 1 0 -0.524368 1.196268 -1.391309 16 1 0 -1.571440 2.419480 -0.260151 17 1 0 -3.338489 0.921734 -1.184460 18 1 0 -2.741437 -1.525976 -1.364713 19 1 0 -1.122234 -2.515913 0.169221 20 1 0 0.234094 -1.008112 1.717174 21 1 0 -1.473246 -0.998245 2.090360 22 1 0 0.213546 1.357671 1.123340 23 1 0 -1.229108 1.215904 2.116226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3144464 0.8941827 0.6416897 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.4594462174 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.97D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000951 0.001915 0.000510 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.518948210 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010136542 0.064534169 0.028659465 2 6 -0.007136184 0.009897506 0.071863067 3 6 -0.007454241 0.020656716 0.000138245 4 8 0.004911747 -0.005605807 -0.003152947 5 6 -0.020957766 0.016507309 0.023275764 6 8 0.001380609 -0.001066170 0.004583872 7 8 0.008206680 -0.008894601 -0.008151253 8 6 0.018635085 0.026384403 0.011782146 9 6 -0.017037920 -0.039190665 -0.034632372 10 6 -0.027692190 0.045336422 0.053486346 11 6 0.020110144 0.003063519 -0.034706889 12 6 -0.001737074 -0.030686288 -0.055684242 13 6 0.007678016 -0.048033575 -0.073176624 14 1 0.007839765 -0.005946143 0.035745753 15 1 -0.002109557 0.018304631 0.041311507 16 1 0.001529963 -0.003389614 -0.005061511 17 1 0.000180142 0.000465889 0.002285397 18 1 -0.002475338 -0.001764075 -0.008285007 19 1 0.003624577 -0.006095021 -0.006576716 20 1 -0.001367275 0.004509659 -0.004640737 21 1 0.002474364 -0.034651124 -0.008257435 22 1 0.004957613 -0.016621336 -0.027968907 23 1 -0.003697703 -0.007715803 -0.002836922 ------------------------------------------------------------------- Cartesian Forces: Max 0.073176624 RMS 0.024623538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066631242 RMS 0.012964803 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01007 -0.00010 0.00261 0.00706 0.00775 Eigenvalues --- 0.01046 0.01224 0.01271 0.01389 0.01507 Eigenvalues --- 0.01692 0.01806 0.01909 0.01959 0.02564 Eigenvalues --- 0.02901 0.03035 0.03451 0.03653 0.03913 Eigenvalues --- 0.03928 0.04275 0.04698 0.05039 0.05261 Eigenvalues --- 0.05963 0.06048 0.07438 0.08185 0.09380 Eigenvalues --- 0.09888 0.10501 0.10636 0.11259 0.12143 Eigenvalues --- 0.12922 0.13786 0.15575 0.16689 0.18426 Eigenvalues --- 0.19150 0.20989 0.22956 0.23413 0.26252 Eigenvalues --- 0.27408 0.28987 0.30324 0.31220 0.32331 Eigenvalues --- 0.33183 0.33348 0.34299 0.34433 0.35031 Eigenvalues --- 0.35289 0.35590 0.36226 0.36562 0.38729 Eigenvalues --- 0.41540 0.92646 0.937781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R10 R21 D9 D97 1 0.46071 0.25221 0.23680 -0.20821 -0.18710 R6 D99 D8 D100 A6 1 0.18373 -0.16242 -0.16222 -0.15141 -0.14897 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04586 0.04586 0.07807 0.00706 2 R2 0.00684 0.00684 0.00688 -0.00010 3 R3 -0.14631 -0.14631 -0.00109 0.00261 4 R4 0.00270 0.00270 0.00817 -0.01007 5 R5 0.00713 0.00713 0.00453 0.00775 6 R6 -0.12700 -0.12700 -0.00471 0.01046 7 R7 -0.00323 -0.00323 -0.00259 0.01224 8 R8 0.00023 0.00023 -0.00743 0.01271 9 R9 0.00025 0.00025 -0.00183 0.01389 10 R10 0.36333 0.36333 0.00172 0.01507 11 R11 0.00087 0.00087 0.00784 0.01692 12 R12 0.00004 0.00004 -0.00428 0.01806 13 R13 -0.05568 -0.05568 0.00697 0.01909 14 R14 0.04700 0.04700 -0.00156 0.01959 15 R15 -0.00020 -0.00020 0.00337 0.02564 16 R16 0.04574 0.04574 0.00491 0.02901 17 R17 -0.00031 -0.00031 0.00320 0.03035 18 R18 0.06314 0.06314 0.00844 0.03451 19 R19 0.00100 0.00100 0.00042 0.03653 20 R20 0.00879 0.00879 0.00595 0.03913 21 R21 0.22355 0.22355 0.00063 0.03928 22 R22 0.00107 0.00107 -0.00965 0.04275 23 R23 0.00921 0.00921 0.00654 0.04698 24 R24 -0.00349 -0.00349 0.00610 0.05039 25 R25 -0.00034 -0.00034 0.00894 0.05261 26 R26 -0.00031 -0.00031 -0.00135 0.05963 27 R27 -0.00245 -0.00245 0.00014 0.06048 28 A1 -0.00620 -0.00620 -0.00857 0.07438 29 A2 0.02797 0.02797 0.00075 0.08185 30 A3 -0.05595 -0.05595 0.01092 0.09380 31 A4 -0.02973 -0.02973 -0.00976 0.09888 32 A5 -0.03867 -0.03867 0.02328 0.10501 33 A6 0.15696 0.15696 0.00746 0.10636 34 A7 -0.00893 -0.00893 0.00805 0.11259 35 A8 -0.02598 -0.02598 0.02142 0.12143 36 A9 -0.02500 -0.02500 -0.00493 0.12922 37 A10 -0.00638 -0.00638 0.01728 0.13786 38 A11 -0.02464 -0.02464 -0.00222 0.15575 39 A12 0.16678 0.16678 -0.00413 0.16689 40 A13 0.00545 0.00545 -0.00683 0.18426 41 A14 -0.00214 -0.00214 0.02123 0.19150 42 A15 0.03887 0.03887 -0.01895 0.20989 43 A16 -0.00350 -0.00350 -0.00127 0.22956 44 A17 -0.04600 -0.04600 -0.00402 0.23413 45 A18 -0.00202 -0.00202 -0.01587 0.26252 46 A19 0.00540 0.00540 -0.01452 0.27408 47 A20 0.00330 0.00330 0.00286 0.28987 48 A21 -0.00792 -0.00792 -0.01152 0.30324 49 A22 -0.00266 -0.00266 0.00310 0.31220 50 A23 0.00384 0.00384 0.00381 0.32331 51 A24 0.02025 0.02025 -0.00357 0.33183 52 A25 -0.00004 -0.00004 0.00742 0.33348 53 A26 -0.00208 -0.00208 -0.00297 0.34299 54 A27 -0.00047 -0.00047 -0.01423 0.34433 55 A28 -0.00439 -0.00439 0.00017 0.35031 56 A29 0.03243 0.03243 0.00175 0.35289 57 A30 0.10473 0.10473 0.00836 0.35590 58 A31 -0.01057 -0.01057 0.00085 0.36226 59 A32 -0.01312 -0.01312 -0.01693 0.36562 60 A33 -0.01202 -0.01202 0.03790 0.38729 61 A34 0.01592 0.01592 0.01785 0.41540 62 A35 -0.00279 -0.00279 -0.00022 0.92646 63 A36 0.12952 0.12952 0.00156 0.93778 64 A37 0.00648 0.00648 0.000001000.00000 65 A38 -0.01870 -0.01870 0.000001000.00000 66 A39 -0.01797 -0.01797 0.000001000.00000 67 A40 -0.01095 -0.01095 0.000001000.00000 68 A41 0.14318 0.14318 0.000001000.00000 69 A42 -0.00699 -0.00699 0.000001000.00000 70 A43 0.00299 0.00299 0.000001000.00000 71 A44 -0.00264 -0.00264 0.000001000.00000 72 A45 -0.02504 -0.02504 0.000001000.00000 73 A46 0.02518 0.02518 0.000001000.00000 74 A47 -0.00414 -0.00414 0.000001000.00000 75 A48 0.01318 0.01318 0.000001000.00000 76 A49 -0.00193 -0.00193 0.000001000.00000 77 A50 -0.03220 -0.03220 0.000001000.00000 78 A51 -0.03184 -0.03184 0.000001000.00000 79 A52 0.07647 0.07647 0.000001000.00000 80 A53 0.00180 0.00180 0.000001000.00000 81 A54 0.00413 0.00413 0.000001000.00000 82 A55 0.00085 0.00085 0.000001000.00000 83 A56 -0.17880 -0.17880 0.000001000.00000 84 A57 -0.11111 -0.11111 0.000001000.00000 85 D1 -0.00259 -0.00259 0.000001000.00000 86 D2 0.03416 0.03416 0.000001000.00000 87 D3 -0.15849 -0.15849 0.000001000.00000 88 D4 -0.02516 -0.02516 0.000001000.00000 89 D5 0.01159 0.01159 0.000001000.00000 90 D6 -0.18106 -0.18106 0.000001000.00000 91 D7 0.17619 0.17619 0.000001000.00000 92 D8 0.21295 0.21295 0.000001000.00000 93 D9 0.02029 0.02029 0.000001000.00000 94 D10 0.00852 0.00852 0.000001000.00000 95 D11 0.04057 0.04057 0.000001000.00000 96 D12 -0.00118 -0.00118 0.000001000.00000 97 D13 0.03087 0.03087 0.000001000.00000 98 D14 -0.15941 -0.15941 0.000001000.00000 99 D15 -0.12736 -0.12736 0.000001000.00000 100 D16 -0.01105 -0.01105 0.000001000.00000 101 D17 0.00646 0.00646 0.000001000.00000 102 D18 -0.01828 -0.01828 0.000001000.00000 103 D19 -0.01894 -0.01894 0.000001000.00000 104 D20 -0.00143 -0.00143 0.000001000.00000 105 D21 -0.02617 -0.02617 0.000001000.00000 106 D22 0.00917 0.00917 0.000001000.00000 107 D23 0.02668 0.02668 0.000001000.00000 108 D24 0.00194 0.00194 0.000001000.00000 109 D25 -0.00413 -0.00413 0.000001000.00000 110 D26 0.00275 0.00275 0.000001000.00000 111 D27 0.03589 0.03589 0.000001000.00000 112 D28 -0.05392 -0.05392 0.000001000.00000 113 D29 -0.04703 -0.04703 0.000001000.00000 114 D30 0.13721 0.13721 0.000001000.00000 115 D31 0.14410 0.14410 0.000001000.00000 116 D32 0.17723 0.17723 0.000001000.00000 117 D33 -0.03459 -0.03459 0.000001000.00000 118 D34 -0.03601 -0.03601 0.000001000.00000 119 D35 -0.02376 -0.02376 0.000001000.00000 120 D36 0.00962 0.00962 0.000001000.00000 121 D37 0.00820 0.00820 0.000001000.00000 122 D38 0.02044 0.02044 0.000001000.00000 123 D39 -0.02337 -0.02337 0.000001000.00000 124 D40 -0.02479 -0.02479 0.000001000.00000 125 D41 -0.01254 -0.01254 0.000001000.00000 126 D42 0.09529 0.09529 0.000001000.00000 127 D43 -0.07632 -0.07632 0.000001000.00000 128 D44 0.01007 0.01007 0.000001000.00000 129 D45 0.00381 0.00381 0.000001000.00000 130 D46 0.03955 0.03955 0.000001000.00000 131 D47 -0.01247 -0.01247 0.000001000.00000 132 D48 -0.03525 -0.03525 0.000001000.00000 133 D49 -0.02153 -0.02153 0.000001000.00000 134 D50 -0.01172 -0.01172 0.000001000.00000 135 D51 -0.04305 -0.04305 0.000001000.00000 136 D52 -0.10795 -0.10795 0.000001000.00000 137 D53 -0.03623 -0.03623 0.000001000.00000 138 D54 -0.04885 -0.04885 0.000001000.00000 139 D55 0.02288 0.02288 0.000001000.00000 140 D56 0.06986 0.06986 0.000001000.00000 141 D57 -0.07465 -0.07465 0.000001000.00000 142 D58 0.07723 0.07723 0.000001000.00000 143 D59 0.06959 0.06959 0.000001000.00000 144 D60 0.00496 0.00496 0.000001000.00000 145 D61 -0.13955 -0.13955 0.000001000.00000 146 D62 0.01234 0.01234 0.000001000.00000 147 D63 0.00469 0.00469 0.000001000.00000 148 D64 0.07625 0.07625 0.000001000.00000 149 D65 0.21877 0.21877 0.000001000.00000 150 D66 0.07355 0.07355 0.000001000.00000 151 D67 0.00586 0.00586 0.000001000.00000 152 D68 0.14838 0.14838 0.000001000.00000 153 D69 0.00316 0.00316 0.000001000.00000 154 D70 -0.04072 -0.04072 0.000001000.00000 155 D71 0.03622 0.03622 0.000001000.00000 156 D72 0.00021 0.00021 0.000001000.00000 157 D73 -0.14564 -0.14564 0.000001000.00000 158 D74 -0.06870 -0.06870 0.000001000.00000 159 D75 -0.10471 -0.10471 0.000001000.00000 160 D76 0.00870 0.00870 0.000001000.00000 161 D77 0.08564 0.08564 0.000001000.00000 162 D78 0.04963 0.04963 0.000001000.00000 163 D79 0.06031 0.06031 0.000001000.00000 164 D80 0.03222 0.03222 0.000001000.00000 165 D81 0.02942 0.02942 0.000001000.00000 166 D82 0.12737 0.12737 0.000001000.00000 167 D83 0.09928 0.09928 0.000001000.00000 168 D84 0.09648 0.09648 0.000001000.00000 169 D85 0.06646 0.06646 0.000001000.00000 170 D86 0.03837 0.03837 0.000001000.00000 171 D87 0.03557 0.03557 0.000001000.00000 172 D88 -0.01474 -0.01474 0.000001000.00000 173 D89 -0.04283 -0.04283 0.000001000.00000 174 D90 -0.04563 -0.04563 0.000001000.00000 175 D91 -0.01901 -0.01901 0.000001000.00000 176 D92 -0.00702 -0.00702 0.000001000.00000 177 D93 -0.00929 -0.00929 0.000001000.00000 178 D94 -0.03187 -0.03187 0.000001000.00000 179 D95 -0.11739 -0.11739 0.000001000.00000 180 D96 -0.11270 -0.11270 0.000001000.00000 181 D97 0.00918 0.00918 0.000001000.00000 182 D98 -0.07634 -0.07634 0.000001000.00000 183 D99 -0.07166 -0.07166 0.000001000.00000 184 D100 0.00510 0.00510 0.000001000.00000 185 D101 -0.08042 -0.08042 0.000001000.00000 186 D102 -0.07574 -0.07574 0.000001000.00000 187 D103 0.09485 0.09485 0.000001000.00000 188 D104 0.06675 0.06675 0.000001000.00000 189 D105 0.07948 0.07948 0.000001000.00000 RFO step: Lambda0=8.167637974D-02 Lambda=-3.69032136D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.02139896 RMS(Int)= 0.00063677 Iteration 2 RMS(Cart)= 0.00047496 RMS(Int)= 0.00036148 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00036148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60437 0.01134 0.00000 -0.03026 -0.02976 2.57461 R2 2.82307 -0.00752 0.00000 -0.00292 -0.00289 2.82018 R3 3.64572 0.05913 0.00000 0.14090 0.14125 3.78698 R4 2.04991 -0.00982 0.00000 -0.00608 -0.00608 2.04383 R5 2.85716 -0.01486 0.00000 -0.02142 -0.02154 2.83562 R6 3.73712 0.03208 0.00000 0.18353 0.18241 3.91953 R7 1.99216 -0.00469 0.00000 0.00676 0.00788 2.00004 R8 2.64635 0.00501 0.00000 0.00404 0.00386 2.65021 R9 2.26553 0.00236 0.00000 0.00098 0.00098 2.26651 R10 3.43958 0.05889 0.00000 0.01212 0.01208 3.45166 R11 2.64600 0.00546 0.00000 -0.00351 -0.00376 2.64224 R12 2.26398 0.00175 0.00000 0.00072 0.00072 2.26469 R13 2.73702 -0.03438 0.00000 0.02644 0.02635 2.76337 R14 2.65987 -0.00355 0.00000 -0.04252 -0.04259 2.61728 R15 2.05555 0.00003 0.00000 0.00011 0.00011 2.05566 R16 2.67596 -0.00715 0.00000 -0.04028 -0.04037 2.63559 R17 2.05477 -0.00126 0.00000 -0.00008 -0.00008 2.05469 R18 2.72491 0.06663 0.00000 -0.00703 -0.00714 2.71777 R19 2.05724 -0.00111 0.00000 -0.00093 -0.00093 2.05631 R20 2.87617 0.01761 0.00000 -0.00787 -0.00763 2.86855 R21 3.31211 0.04107 0.00000 0.00624 0.00664 3.31875 R22 2.05775 -0.00158 0.00000 -0.00059 -0.00059 2.05716 R23 2.95414 -0.01209 0.00000 -0.00325 -0.00337 2.95077 R24 2.04949 0.01030 0.00000 0.00238 0.00257 2.05206 R25 2.07223 0.00757 0.00000 0.00143 0.00143 2.07367 R26 2.06976 -0.00392 0.00000 -0.00131 -0.00131 2.06845 R27 2.07942 0.00991 0.00000 0.00029 0.00029 2.07971 A1 1.89608 -0.00008 0.00000 -0.00292 -0.00292 1.89316 A2 1.92309 -0.01768 0.00000 -0.01287 -0.01278 1.91032 A3 2.19438 0.00000 0.00000 0.02175 0.02072 2.21511 A4 2.04148 0.00257 0.00000 0.00870 0.00859 2.05008 A5 2.02866 -0.00423 0.00000 0.01368 0.01313 2.04180 A6 1.31125 0.02417 0.00000 -0.04332 -0.04288 1.26837 A7 1.86032 0.00301 0.00000 0.01268 0.01239 1.87271 A8 1.98536 -0.00076 0.00000 -0.00936 -0.00916 1.97619 A9 2.24265 -0.00288 0.00000 0.01181 0.00918 2.25182 A10 2.05778 -0.01055 0.00000 0.00136 0.00122 2.05901 A11 2.10304 0.00123 0.00000 0.01182 0.01033 2.11337 A12 1.08406 0.00717 0.00000 -0.07535 -0.07481 1.00924 A13 1.87998 -0.00195 0.00000 -0.00265 -0.00233 1.87765 A14 2.26465 0.00317 0.00000 0.00484 0.00462 2.26927 A15 1.29086 0.01735 0.00000 -0.00887 -0.00918 1.28168 A16 2.13812 -0.00100 0.00000 -0.00235 -0.00246 2.13566 A17 1.79467 0.00525 0.00000 0.01554 0.01583 1.81050 A18 1.61298 -0.01253 0.00000 -0.00754 -0.00746 1.60552 A19 1.91186 0.00277 0.00000 -0.00739 -0.00748 1.90438 A20 1.87306 -0.00367 0.00000 0.00084 0.00087 1.87392 A21 2.22847 0.00995 0.00000 0.00488 0.00474 2.23321 A22 2.15422 -0.00335 0.00000 -0.00008 -0.00026 2.15396 A23 2.05890 0.00416 0.00000 0.00649 0.00605 2.06496 A24 2.06095 -0.00106 0.00000 -0.00690 -0.00683 2.05412 A25 2.08138 -0.00145 0.00000 0.00438 0.00462 2.08600 A26 2.07410 0.00631 0.00000 0.00963 0.00944 2.08354 A27 2.11475 -0.00539 0.00000 -0.01210 -0.01201 2.10274 A28 2.08890 -0.00096 0.00000 0.00285 0.00293 2.09184 A29 1.66422 -0.00429 0.00000 0.00643 0.00626 1.67048 A30 1.39955 0.02971 0.00000 -0.02635 -0.02634 1.37321 A31 1.71917 -0.00817 0.00000 -0.00602 -0.00609 1.71308 A32 2.12159 -0.00230 0.00000 -0.00064 -0.00082 2.12077 A33 2.03228 0.00650 0.00000 0.01166 0.01165 2.04393 A34 2.12710 -0.00558 0.00000 -0.00922 -0.00940 2.11770 A35 1.81649 -0.00488 0.00000 -0.00221 -0.00219 1.81430 A36 1.28715 0.02660 0.00000 -0.04201 -0.04161 1.24554 A37 1.83713 -0.01017 0.00000 -0.01227 -0.01251 1.82462 A38 2.06916 0.00041 0.00000 0.00970 0.00920 2.07836 A39 1.66058 -0.00373 0.00000 0.01155 0.01169 1.67226 A40 2.10533 0.00415 0.00000 0.00699 0.00675 2.11208 A41 1.83394 0.01950 0.00000 -0.06712 -0.06782 1.76611 A42 2.07257 -0.00766 0.00000 -0.00089 -0.00190 2.07067 A43 1.46962 -0.00461 0.00000 0.00027 0.00076 1.47038 A44 1.98073 0.00358 0.00000 0.00662 0.00618 1.98692 A45 1.88269 -0.01406 0.00000 0.02909 0.02927 1.91196 A46 1.91569 0.00696 0.00000 -0.02699 -0.02680 1.88888 A47 2.01200 0.00247 0.00000 -0.00583 -0.00623 2.00577 A48 1.79394 -0.00415 0.00000 -0.00279 -0.00272 1.79122 A49 1.87323 0.00690 0.00000 -0.00516 -0.00510 1.86813 A50 2.05021 -0.02110 0.00000 0.00314 0.00278 2.05299 A51 2.04025 -0.00013 0.00000 0.00331 0.00343 2.04368 A52 1.62809 0.03268 0.00000 -0.00740 -0.00734 1.62074 A53 1.93228 0.01027 0.00000 0.00353 0.00357 1.93585 A54 1.93355 -0.01158 0.00000 -0.00539 -0.00528 1.92827 A55 1.84122 -0.00748 0.00000 -0.00074 -0.00076 1.84046 A56 1.49702 -0.00029 0.00000 0.09943 0.10003 1.59705 A57 2.19549 -0.00547 0.00000 0.01966 0.02014 2.21564 D1 -0.01942 -0.00613 0.00000 -0.00048 -0.00050 -0.01991 D2 -2.31713 0.00613 0.00000 -0.00574 -0.00544 -2.32257 D3 2.70306 -0.00202 0.00000 0.09585 0.09617 2.79922 D4 2.23797 -0.01589 0.00000 -0.00090 -0.00090 2.23707 D5 -0.05975 -0.00363 0.00000 -0.00616 -0.00584 -0.06559 D6 -1.32274 -0.01178 0.00000 0.09543 0.09576 -1.22698 D7 -2.54686 0.00257 0.00000 -0.05806 -0.05856 -2.60541 D8 1.43861 0.01483 0.00000 -0.06332 -0.06350 1.37511 D9 0.17562 0.00667 0.00000 0.03827 0.03810 0.21372 D10 0.06194 0.00352 0.00000 -0.00342 -0.00338 0.05856 D11 -2.83395 -0.00846 0.00000 -0.02805 -0.02807 -2.86201 D12 -2.12782 0.02571 0.00000 0.00992 0.00993 -2.11789 D13 1.25948 0.01374 0.00000 -0.01472 -0.01475 1.24473 D14 2.65490 -0.00275 0.00000 0.05193 0.05187 2.70677 D15 -0.24099 -0.01472 0.00000 0.02730 0.02719 -0.21380 D16 0.99386 0.00350 0.00000 0.00126 0.00146 0.99532 D17 -1.12057 0.00506 0.00000 0.00298 0.00330 -1.11727 D18 3.04965 0.00773 0.00000 0.01354 0.01365 3.06330 D19 -3.11312 -0.00999 0.00000 -0.00705 -0.00690 -3.12002 D20 1.05563 -0.00843 0.00000 -0.00533 -0.00505 1.05058 D21 -1.05733 -0.00576 0.00000 0.00523 0.00530 -1.05203 D22 -1.15464 -0.00429 0.00000 -0.01146 -0.01173 -1.16637 D23 3.01411 -0.00274 0.00000 -0.00974 -0.00988 3.00423 D24 0.90115 -0.00006 0.00000 0.00082 0.00047 0.90162 D25 -0.02946 0.00655 0.00000 0.00434 0.00432 -0.02514 D26 -3.13921 -0.00139 0.00000 0.00996 0.01001 -3.12919 D27 -1.75151 -0.00443 0.00000 -0.01056 -0.01078 -1.76228 D28 2.22716 -0.00035 0.00000 0.00415 0.00406 2.23122 D29 -0.88259 -0.00829 0.00000 0.00976 0.00975 -0.87284 D30 -2.79243 0.00408 0.00000 -0.08264 -0.08269 -2.87512 D31 0.38101 -0.00386 0.00000 -0.07703 -0.07700 0.30401 D32 1.76871 -0.00690 0.00000 -0.09754 -0.09779 1.67092 D33 -0.79389 -0.00174 0.00000 0.00871 0.00817 -0.78572 D34 1.23273 0.00330 0.00000 0.01362 0.01325 1.24598 D35 -3.02430 0.00145 0.00000 0.00826 0.00804 -3.01627 D36 -2.99077 0.00438 0.00000 -0.00199 -0.00215 -2.99292 D37 -0.96415 0.00941 0.00000 0.00292 0.00293 -0.96122 D38 1.06200 0.00756 0.00000 -0.00244 -0.00228 1.05972 D39 1.34320 -0.00345 0.00000 0.01156 0.01163 1.35484 D40 -2.91337 0.00159 0.00000 0.01647 0.01672 -2.89665 D41 -0.88721 -0.00026 0.00000 0.01111 0.01150 -0.87571 D42 1.73290 0.00531 0.00000 -0.07154 -0.07207 1.66083 D43 -1.87841 0.01008 0.00000 0.03659 0.03654 -1.84187 D44 0.06960 -0.00427 0.00000 -0.00698 -0.00688 0.06272 D45 -3.10103 0.00306 0.00000 -0.01193 -0.01188 -3.11291 D46 1.41371 0.01529 0.00000 -0.01255 -0.01273 1.40099 D47 0.22741 0.00244 0.00000 -0.00727 -0.00718 0.22023 D48 -1.60562 0.00298 0.00000 0.00061 0.00061 -1.60502 D49 2.51089 0.00675 0.00000 0.00216 0.00224 2.51314 D50 -0.08096 0.00064 0.00000 0.00667 0.00658 -0.07438 D51 2.82787 0.01431 0.00000 0.03086 0.03074 2.85861 D52 0.43524 -0.00518 0.00000 -0.00756 -0.00769 0.42755 D53 -2.59416 -0.00471 0.00000 -0.01166 -0.01162 -2.60578 D54 -3.13279 -0.00148 0.00000 0.00330 0.00302 -3.12977 D55 0.12099 -0.00100 0.00000 -0.00080 -0.00090 0.12009 D56 0.68449 0.01675 0.00000 0.01011 0.01040 0.69488 D57 -0.69309 -0.01139 0.00000 0.05802 0.05810 -0.63500 D58 1.23135 0.00938 0.00000 -0.01098 -0.01191 1.21943 D59 2.73754 0.00204 0.00000 -0.00351 -0.00370 2.73384 D60 -2.02556 0.01288 0.00000 0.00194 0.00233 -2.02323 D61 2.88005 -0.01525 0.00000 0.04984 0.05003 2.93008 D62 -1.47870 0.00552 0.00000 -0.01916 -0.01998 -1.49867 D63 0.02750 -0.00183 0.00000 -0.01169 -0.01177 0.01573 D64 -1.30971 -0.01015 0.00000 -0.00807 -0.00796 -1.31768 D65 0.11727 0.02210 0.00000 -0.03510 -0.03507 0.08220 D66 -3.09455 0.00007 0.00000 -0.00702 -0.00682 -3.10138 D67 1.72139 -0.01092 0.00000 -0.00503 -0.00505 1.71634 D68 -3.13481 0.02133 0.00000 -0.03205 -0.03216 3.11622 D69 -0.06345 -0.00070 0.00000 -0.00397 -0.00391 -0.06736 D70 1.18996 -0.00631 0.00000 0.02494 0.02470 1.21465 D71 -1.17130 0.00289 0.00000 0.01095 0.01078 -1.16051 D72 -3.07748 -0.00671 0.00000 0.01514 0.01496 -3.06253 D73 -0.38573 -0.01983 0.00000 0.03336 0.03327 -0.35246 D74 -2.74698 -0.01064 0.00000 0.01938 0.01935 -2.72762 D75 1.63002 -0.02024 0.00000 0.02357 0.02352 1.65355 D76 2.82993 0.00290 0.00000 0.00289 0.00296 2.83289 D77 0.46868 0.01210 0.00000 -0.01109 -0.01095 0.45773 D78 -1.43751 0.00250 0.00000 -0.00690 -0.00678 -1.44429 D79 -1.30322 -0.00254 0.00000 -0.02887 -0.02878 -1.33200 D80 0.94826 -0.00802 0.00000 -0.00771 -0.00741 0.94085 D81 2.98398 -0.00396 0.00000 -0.01207 -0.01203 2.97195 D82 0.39775 0.00530 0.00000 -0.05505 -0.05518 0.34258 D83 2.64923 -0.00019 0.00000 -0.03389 -0.03380 2.61543 D84 -1.59824 0.00387 0.00000 -0.03824 -0.03843 -1.63666 D85 -1.42811 -0.00268 0.00000 -0.03069 -0.03032 -1.45843 D86 0.82337 -0.00817 0.00000 -0.00952 -0.00895 0.81442 D87 2.85909 -0.00410 0.00000 -0.01388 -0.01357 2.84552 D88 -3.02738 -0.00592 0.00000 0.00660 0.00655 -3.02084 D89 -0.77591 -0.01141 0.00000 0.02776 0.02792 -0.74799 D90 1.25981 -0.00735 0.00000 0.02340 0.02330 1.28311 D91 -1.89225 0.00027 0.00000 0.01282 0.01318 -1.87908 D92 0.22689 0.00458 0.00000 0.00936 0.00954 0.23644 D93 2.29077 -0.00394 0.00000 0.00653 0.00705 2.29782 D94 0.12740 0.00442 0.00000 0.01518 0.01509 0.14249 D95 2.53376 -0.00756 0.00000 0.02826 0.02816 2.56192 D96 -1.71299 -0.01758 0.00000 0.02621 0.02616 -1.68684 D97 -2.05629 0.01884 0.00000 -0.02644 -0.02645 -2.08274 D98 0.35007 0.00687 0.00000 -0.01336 -0.01338 0.33669 D99 2.38650 -0.00316 0.00000 -0.01541 -0.01538 2.37112 D100 2.19500 0.01195 0.00000 -0.01558 -0.01559 2.17941 D101 -1.68182 -0.00002 0.00000 -0.00249 -0.00252 -1.68435 D102 0.35461 -0.01005 0.00000 -0.00455 -0.00452 0.35008 D103 -1.05039 0.01672 0.00000 -0.03514 -0.03487 -1.08526 D104 1.18326 0.01152 0.00000 -0.00598 -0.00587 1.17738 D105 -3.11356 0.01227 0.00000 -0.01600 -0.01588 -3.12944 Item Value Threshold Converged? Maximum Force 0.066631 0.000015 NO RMS Force 0.012965 0.000010 NO Maximum Displacement 0.081508 0.000060 NO RMS Displacement 0.021537 0.000040 NO Predicted change in Energy=-4.031340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516890 0.520486 -0.177891 2 6 0 -1.490202 -0.344833 0.222212 3 6 0 -0.818970 -1.450922 0.982247 4 8 0 0.560445 -1.198291 0.968015 5 6 0 0.795698 0.022660 0.328535 6 8 0 -1.287880 -2.425449 1.500847 7 8 0 1.828919 0.623861 0.413578 8 6 0 -3.086383 0.339466 -1.920073 9 6 0 -2.001079 1.302419 -2.102254 10 6 0 -0.683402 0.847660 -2.147961 11 6 0 -2.798442 -0.865436 -1.300771 12 6 0 -1.458738 -1.528778 -1.564215 13 6 0 -0.371241 -0.555963 -2.120272 14 1 0 -0.615152 1.588152 -0.319946 15 1 0 -2.533869 -0.185591 0.296748 16 1 0 -3.578018 -1.442265 -0.806217 17 1 0 -4.104216 0.722785 -1.899712 18 1 0 -2.205334 2.370355 -2.100852 19 1 0 0.097393 1.599192 -2.246106 20 1 0 0.624511 -0.838293 -1.764096 21 1 0 -0.319882 -0.622486 -3.217592 22 1 0 -1.158226 -2.100076 -0.691002 23 1 0 -1.585420 -2.242948 -2.387661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362423 0.000000 3 C 2.307297 1.500546 0.000000 4 O 2.329795 2.343024 1.402430 0.000000 5 C 1.492375 2.317691 2.281652 1.398213 0.000000 6 O 3.477229 2.450470 1.199385 2.281695 3.421819 7 O 2.421434 3.462882 3.411660 2.288376 1.198425 8 C 3.109705 2.757797 4.095133 4.899500 4.497461 9 C 2.552922 2.894404 4.300280 4.716090 3.920265 10 C 2.003981 2.773208 3.885879 3.929678 3.000232 11 C 2.896052 2.074125 3.077868 4.066977 4.044897 12 C 2.647349 2.143370 2.626753 3.255535 3.327453 13 C 2.225489 2.604588 3.259913 3.289094 2.773663 14 H 1.081548 2.189995 3.312585 3.287116 2.204947 15 H 2.189072 1.058375 2.238716 3.324295 3.336225 16 H 3.690216 2.573130 3.288012 4.509356 4.750059 17 H 3.984282 3.532059 4.880935 5.802883 5.428113 18 H 3.157632 3.644213 5.101927 5.459185 4.518825 19 H 2.412148 3.520267 4.534884 4.286128 3.098686 20 H 2.380152 2.942946 3.162491 2.756471 2.269284 21 H 3.253456 3.644035 4.309761 4.315765 3.773029 22 H 2.746259 2.006251 1.826542 2.553308 3.059948 23 H 3.696133 3.228519 3.545564 4.117839 4.263850 6 7 8 9 10 6 O 0.000000 7 O 4.493872 0.000000 8 C 4.752059 5.448578 0.000000 9 C 5.233353 4.632358 1.462310 0.000000 10 C 4.938869 3.594902 2.466681 1.394693 0.000000 11 C 3.544644 5.154558 1.385003 2.444945 2.850583 12 C 3.198096 4.399342 2.503238 2.932455 2.566976 13 C 4.177045 3.557118 2.865985 2.471898 1.438183 14 H 4.458345 2.727893 3.197907 2.275755 1.973481 15 H 2.831838 4.438782 2.344196 2.872847 3.235497 16 H 3.396163 5.915382 2.157996 3.420488 3.927192 17 H 5.422815 6.368924 1.087810 2.190932 3.432083 18 H 6.067429 5.064365 2.221134 1.087295 2.153392 19 H 5.670658 3.320146 3.439424 2.124230 1.088151 20 H 4.103188 2.886305 3.896432 3.404515 2.168047 21 H 5.143088 4.399559 3.203504 2.788487 1.854074 22 H 2.219657 4.190820 3.343617 3.778757 3.322249 23 H 3.904142 5.265286 3.023308 3.581040 3.228459 11 12 13 14 15 11 C 0.000000 12 C 1.517970 0.000000 13 C 2.580438 1.561479 0.000000 14 H 3.427662 3.460506 2.810320 0.000000 15 H 1.756205 2.534412 3.264372 2.684763 0.000000 16 H 1.088602 2.252419 3.577107 4.265966 1.971297 17 H 2.141546 3.490078 3.952081 3.926587 2.848785 18 H 3.385594 4.006073 3.453638 2.512399 3.519841 19 H 3.918406 3.559595 2.209105 2.053762 4.071253 20 H 3.454275 2.203781 1.094574 3.083825 3.827332 21 H 3.142688 2.202728 1.100534 3.656564 4.176507 22 H 2.141603 1.085906 2.246429 3.746417 2.556032 23 H 2.133141 1.097337 2.095625 4.460291 3.512596 16 17 18 19 20 16 H 0.000000 17 H 2.481946 0.000000 18 H 4.253988 2.522042 0.000000 19 H 4.983211 4.305996 2.432765 0.000000 20 H 4.352421 4.981587 4.291486 2.539984 0.000000 21 H 4.135483 4.227026 3.709331 2.460439 1.746740 22 H 2.510255 4.255394 4.803006 4.204701 2.433471 23 H 2.666928 3.921479 4.663594 4.196895 2.691780 21 22 23 21 H 0.000000 22 H 3.044627 0.000000 23 H 2.217265 1.755437 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228922 -0.741501 -0.674606 2 6 0 0.129443 0.614380 -0.763416 3 6 0 1.413729 1.190967 -0.244000 4 8 0 2.221742 0.121663 0.168934 5 6 0 1.575176 -1.082005 -0.127942 6 8 0 1.754381 2.335119 -0.128249 7 8 0 2.132448 -2.142774 -0.148901 8 6 0 -2.614819 0.506383 -0.512802 9 6 0 -2.315739 -0.923450 -0.579733 10 6 0 -1.370759 -1.466259 0.290633 11 6 0 -1.649833 1.355936 0.002265 12 6 0 -0.786692 0.878749 1.156178 13 6 0 -0.754709 -0.673725 1.320557 14 1 0 -0.235948 -1.470901 -1.323928 15 1 0 -0.535214 1.197042 -1.345560 16 1 0 -1.638500 2.413583 -0.255240 17 1 0 -3.364407 0.898619 -1.196616 18 1 0 -2.747051 -1.540972 -1.363855 19 1 0 -1.148736 -2.526085 0.183169 20 1 0 0.219840 -1.007495 1.690618 21 1 0 -1.482798 -0.995588 2.080467 22 1 0 0.188501 1.353231 1.100895 23 1 0 -1.252580 1.209658 2.092979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3198757 0.8753559 0.6306627 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.4690285106 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.47D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000271 0.002389 -0.003373 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.522702804 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010644956 0.054118859 0.042780289 2 6 0.002154317 0.016361248 0.078391455 3 6 -0.002293978 0.017169858 0.002079549 4 8 0.004329054 -0.006237208 -0.002981248 5 6 -0.017914109 0.014291714 0.020956520 6 8 0.000987171 -0.000346958 0.004575761 7 8 0.006931047 -0.007757338 -0.007204266 8 6 0.014520100 0.023275443 0.012752510 9 6 -0.012503217 -0.032261617 -0.034315859 10 6 -0.030952162 0.051575804 0.033989219 11 6 0.006177669 0.001394888 -0.039955103 12 6 0.000042155 -0.028066891 -0.051963247 13 6 0.008632174 -0.048776188 -0.065300221 14 1 0.007211679 -0.005793252 0.029185012 15 1 -0.000888291 0.013646653 0.033965177 16 1 0.000939122 -0.003834626 -0.005081894 17 1 0.000096069 0.000220287 0.001902129 18 1 -0.002517681 -0.001605317 -0.007457911 19 1 0.003393509 -0.004928839 -0.004106753 20 1 -0.001149186 0.003661491 -0.004820547 21 1 0.003339034 -0.032816965 -0.007663784 22 1 0.002606518 -0.015444501 -0.027913982 23 1 -0.003785952 -0.007846545 -0.001812804 ------------------------------------------------------------------- Cartesian Forces: Max 0.078391455 RMS 0.023294452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066539062 RMS 0.012485014 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01093 0.00045 0.00262 0.00787 0.01053 Eigenvalues --- 0.01216 0.01218 0.01291 0.01387 0.01498 Eigenvalues --- 0.01673 0.01812 0.01918 0.01972 0.02560 Eigenvalues --- 0.02916 0.03020 0.03465 0.03642 0.03873 Eigenvalues --- 0.03921 0.04281 0.04693 0.05032 0.05287 Eigenvalues --- 0.05951 0.06036 0.07422 0.08180 0.09365 Eigenvalues --- 0.09871 0.10477 0.10635 0.11251 0.12114 Eigenvalues --- 0.12892 0.13740 0.15566 0.16666 0.18405 Eigenvalues --- 0.19156 0.20973 0.22924 0.23418 0.26241 Eigenvalues --- 0.27369 0.28984 0.30307 0.31160 0.32332 Eigenvalues --- 0.33182 0.33334 0.34129 0.34446 0.35029 Eigenvalues --- 0.35267 0.35585 0.36224 0.36636 0.38655 Eigenvalues --- 0.41551 0.92646 0.937781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R10 R21 R6 D9 1 0.46212 0.25993 0.23194 0.20813 -0.19010 D97 D99 D8 D98 A6 1 -0.18366 -0.16342 -0.16162 -0.15013 -0.14990 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03873 0.03873 0.07126 0.01218 2 R2 0.00583 0.00583 0.00539 0.00045 3 R3 -0.12583 -0.12583 -0.00105 0.00262 4 R4 0.00151 0.00151 0.00368 0.00787 5 R5 0.00362 0.00362 -0.00463 0.01053 6 R6 -0.09051 -0.09051 -0.00154 0.01216 7 R7 -0.00720 -0.00720 0.01229 -0.01093 8 R8 0.00196 0.00196 -0.00727 0.01291 9 R9 0.00054 0.00054 -0.00256 0.01387 10 R10 0.38571 0.38571 -0.00159 0.01498 11 R11 0.00139 0.00139 0.00790 0.01673 12 R12 0.00021 0.00021 0.00230 0.01812 13 R13 -0.05434 -0.05434 0.00601 0.01918 14 R14 0.04100 0.04100 -0.00419 0.01972 15 R15 -0.00015 -0.00015 0.00388 0.02560 16 R16 0.04143 0.04143 -0.00416 0.02916 17 R17 -0.00033 -0.00033 0.00278 0.03020 18 R18 0.06670 0.06670 0.00882 0.03465 19 R19 0.00078 0.00078 0.00131 0.03642 20 R20 0.00681 0.00681 0.00644 0.03873 21 R21 0.23930 0.23930 -0.00134 0.03921 22 R22 0.00094 0.00094 0.00933 0.04281 23 R23 0.01051 0.01051 0.00603 0.04693 24 R24 -0.00410 -0.00410 0.00533 0.05032 25 R25 0.00001 0.00001 0.00965 0.05287 26 R26 -0.00066 -0.00066 -0.00167 0.05951 27 R27 -0.00248 -0.00248 -0.00024 0.06036 28 A1 -0.00528 -0.00528 -0.00774 0.07422 29 A2 0.02975 0.02975 0.00123 0.08180 30 A3 -0.05109 -0.05109 0.01101 0.09365 31 A4 -0.03152 -0.03152 -0.01061 0.09871 32 A5 -0.03704 -0.03704 0.02260 0.10477 33 A6 0.15797 0.15797 0.00795 0.10635 34 A7 -0.00678 -0.00678 0.00781 0.11251 35 A8 -0.02984 -0.02984 0.02092 0.12114 36 A9 -0.01583 -0.01583 -0.00539 0.12892 37 A10 -0.00528 -0.00528 0.01756 0.13740 38 A11 -0.01858 -0.01858 -0.00230 0.15566 39 A12 0.15853 0.15853 -0.00420 0.16666 40 A13 0.00436 0.00436 -0.00635 0.18405 41 A14 -0.00093 -0.00093 0.01993 0.19156 42 A15 0.04155 0.04155 -0.01685 0.20973 43 A16 -0.00373 -0.00373 -0.00028 0.22924 44 A17 -0.04853 -0.04853 -0.00318 0.23418 45 A18 -0.00421 -0.00421 -0.01415 0.26241 46 A19 0.00428 0.00428 -0.01300 0.27369 47 A20 0.00229 0.00229 0.00237 0.28984 48 A21 -0.00876 -0.00876 -0.01085 0.30307 49 A22 -0.00168 -0.00168 0.00355 0.31160 50 A23 0.00629 0.00629 0.00444 0.32332 51 A24 0.01856 0.01856 -0.00315 0.33182 52 A25 -0.00113 -0.00113 0.00758 0.33334 53 A26 0.00166 0.00166 0.00042 0.34129 54 A27 -0.00416 -0.00416 -0.01175 0.34446 55 A28 -0.00560 -0.00560 0.00070 0.35029 56 A29 0.03525 0.03525 0.00317 0.35267 57 A30 0.10469 0.10469 0.00805 0.35585 58 A31 -0.01764 -0.01764 0.00038 0.36224 59 A32 -0.01115 -0.01115 -0.01655 0.36636 60 A33 -0.01309 -0.01309 0.03809 0.38655 61 A34 0.01898 0.01898 0.01704 0.41551 62 A35 -0.00468 -0.00468 -0.00027 0.92646 63 A36 0.12624 0.12624 0.00137 0.93778 64 A37 0.00403 0.00403 0.000001000.00000 65 A38 -0.01517 -0.01517 0.000001000.00000 66 A39 -0.01828 -0.01828 0.000001000.00000 67 A40 -0.00776 -0.00776 0.000001000.00000 68 A41 0.14165 0.14165 0.000001000.00000 69 A42 -0.00417 -0.00417 0.000001000.00000 70 A43 -0.00155 -0.00155 0.000001000.00000 71 A44 0.00111 0.00111 0.000001000.00000 72 A45 -0.02445 -0.02445 0.000001000.00000 73 A46 0.02437 0.02437 0.000001000.00000 74 A47 -0.00457 -0.00457 0.000001000.00000 75 A48 0.01148 0.01148 0.000001000.00000 76 A49 -0.00280 -0.00280 0.000001000.00000 77 A50 -0.03328 -0.03328 0.000001000.00000 78 A51 -0.03332 -0.03332 0.000001000.00000 79 A52 0.08106 0.08106 0.000001000.00000 80 A53 0.00217 0.00217 0.000001000.00000 81 A54 0.00432 0.00432 0.000001000.00000 82 A55 0.00033 0.00033 0.000001000.00000 83 A56 -0.17278 -0.17278 0.000001000.00000 84 A57 -0.11411 -0.11411 0.000001000.00000 85 D1 -0.00395 -0.00395 0.000001000.00000 86 D2 0.03299 0.03299 0.000001000.00000 87 D3 -0.14926 -0.14926 0.000001000.00000 88 D4 -0.02678 -0.02678 0.000001000.00000 89 D5 0.01015 0.01015 0.000001000.00000 90 D6 -0.17209 -0.17209 0.000001000.00000 91 D7 0.18294 0.18294 0.000001000.00000 92 D8 0.21988 0.21988 0.000001000.00000 93 D9 0.03764 0.03764 0.000001000.00000 94 D10 0.01130 0.01130 0.000001000.00000 95 D11 0.05142 0.05142 0.000001000.00000 96 D12 -0.00053 -0.00053 0.000001000.00000 97 D13 0.03959 0.03959 0.000001000.00000 98 D14 -0.16090 -0.16090 0.000001000.00000 99 D15 -0.12078 -0.12078 0.000001000.00000 100 D16 -0.01316 -0.01316 0.000001000.00000 101 D17 0.00472 0.00472 0.000001000.00000 102 D18 -0.02234 -0.02234 0.000001000.00000 103 D19 -0.01917 -0.01917 0.000001000.00000 104 D20 -0.00128 -0.00128 0.000001000.00000 105 D21 -0.02834 -0.02834 0.000001000.00000 106 D22 0.01149 0.01149 0.000001000.00000 107 D23 0.02937 0.02937 0.000001000.00000 108 D24 0.00231 0.00231 0.000001000.00000 109 D25 -0.00463 -0.00463 0.000001000.00000 110 D26 0.00472 0.00472 0.000001000.00000 111 D27 0.03750 0.03750 0.000001000.00000 112 D28 -0.05742 -0.05742 0.000001000.00000 113 D29 -0.04807 -0.04807 0.000001000.00000 114 D30 0.12640 0.12640 0.000001000.00000 115 D31 0.13575 0.13575 0.000001000.00000 116 D32 0.16853 0.16853 0.000001000.00000 117 D33 -0.03259 -0.03259 0.000001000.00000 118 D34 -0.03363 -0.03363 0.000001000.00000 119 D35 -0.02326 -0.02326 0.000001000.00000 120 D36 0.01138 0.01138 0.000001000.00000 121 D37 0.01034 0.01034 0.000001000.00000 122 D38 0.02070 0.02070 0.000001000.00000 123 D39 -0.02037 -0.02037 0.000001000.00000 124 D40 -0.02141 -0.02141 0.000001000.00000 125 D41 -0.01105 -0.01105 0.000001000.00000 126 D42 0.08697 0.08697 0.000001000.00000 127 D43 -0.07384 -0.07384 0.000001000.00000 128 D44 0.01218 0.01218 0.000001000.00000 129 D45 0.00376 0.00376 0.000001000.00000 130 D46 0.04415 0.04415 0.000001000.00000 131 D47 -0.01246 -0.01246 0.000001000.00000 132 D48 -0.03618 -0.03618 0.000001000.00000 133 D49 -0.02087 -0.02087 0.000001000.00000 134 D50 -0.01460 -0.01460 0.000001000.00000 135 D51 -0.05360 -0.05360 0.000001000.00000 136 D52 -0.11617 -0.11617 0.000001000.00000 137 D53 -0.02973 -0.02973 0.000001000.00000 138 D54 -0.05664 -0.05664 0.000001000.00000 139 D55 0.02980 0.02980 0.000001000.00000 140 D56 0.07339 0.07339 0.000001000.00000 141 D57 -0.06764 -0.06764 0.000001000.00000 142 D58 0.08363 0.08363 0.000001000.00000 143 D59 0.07038 0.07038 0.000001000.00000 144 D60 0.00792 0.00792 0.000001000.00000 145 D61 -0.13311 -0.13311 0.000001000.00000 146 D62 0.01816 0.01816 0.000001000.00000 147 D63 0.00492 0.00492 0.000001000.00000 148 D64 0.08040 0.08040 0.000001000.00000 149 D65 0.22458 0.22458 0.000001000.00000 150 D66 0.08413 0.08413 0.000001000.00000 151 D67 -0.00541 -0.00541 0.000001000.00000 152 D68 0.13877 0.13877 0.000001000.00000 153 D69 -0.00168 -0.00168 0.000001000.00000 154 D70 -0.03929 -0.03929 0.000001000.00000 155 D71 0.04250 0.04250 0.000001000.00000 156 D72 0.00449 0.00449 0.000001000.00000 157 D73 -0.14778 -0.14778 0.000001000.00000 158 D74 -0.06599 -0.06599 0.000001000.00000 159 D75 -0.10399 -0.10399 0.000001000.00000 160 D76 -0.00060 -0.00060 0.000001000.00000 161 D77 0.08119 0.08119 0.000001000.00000 162 D78 0.04319 0.04319 0.000001000.00000 163 D79 0.05842 0.05842 0.000001000.00000 164 D80 0.03156 0.03156 0.000001000.00000 165 D81 0.02856 0.02856 0.000001000.00000 166 D82 0.12333 0.12333 0.000001000.00000 167 D83 0.09646 0.09646 0.000001000.00000 168 D84 0.09346 0.09346 0.000001000.00000 169 D85 0.06269 0.06269 0.000001000.00000 170 D86 0.03583 0.03583 0.000001000.00000 171 D87 0.03283 0.03283 0.000001000.00000 172 D88 -0.01183 -0.01183 0.000001000.00000 173 D89 -0.03870 -0.03870 0.000001000.00000 174 D90 -0.04170 -0.04170 0.000001000.00000 175 D91 -0.01623 -0.01623 0.000001000.00000 176 D92 -0.00363 -0.00363 0.000001000.00000 177 D93 -0.00936 -0.00936 0.000001000.00000 178 D94 -0.03003 -0.03003 0.000001000.00000 179 D95 -0.12061 -0.12061 0.000001000.00000 180 D96 -0.11622 -0.11622 0.000001000.00000 181 D97 0.00814 0.00814 0.000001000.00000 182 D98 -0.08244 -0.08244 0.000001000.00000 183 D99 -0.07806 -0.07806 0.000001000.00000 184 D100 0.00650 0.00650 0.000001000.00000 185 D101 -0.08408 -0.08408 0.000001000.00000 186 D102 -0.07969 -0.07969 0.000001000.00000 187 D103 0.09110 0.09110 0.000001000.00000 188 D104 0.06683 0.06683 0.000001000.00000 189 D105 0.07667 0.07667 0.000001000.00000 RFO step: Lambda0=7.760793795D-02 Lambda=-3.76015073D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.02359301 RMS(Int)= 0.00070349 Iteration 2 RMS(Cart)= 0.00061414 RMS(Int)= 0.00038968 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00038968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57461 0.00908 0.00000 -0.03055 -0.03021 2.54439 R2 2.82018 -0.00599 0.00000 -0.00858 -0.00843 2.81175 R3 3.78698 0.06654 0.00000 0.19288 0.19264 3.97961 R4 2.04383 -0.01020 0.00000 -0.00933 -0.00933 2.03450 R5 2.83562 -0.01162 0.00000 -0.00491 -0.00534 2.83028 R6 3.91953 0.03737 0.00000 0.13736 0.13689 4.05642 R7 2.00004 -0.00384 0.00000 0.00737 0.00791 2.00794 R8 2.65021 0.00425 0.00000 -0.00320 -0.00347 2.64674 R9 2.26651 0.00187 0.00000 0.00014 0.00014 2.26665 R10 3.45166 0.05816 0.00000 -0.03760 -0.03745 3.41421 R11 2.64224 0.00545 0.00000 0.00153 0.00131 2.64354 R12 2.26469 0.00158 0.00000 0.00065 0.00065 2.26534 R13 2.76337 -0.02720 0.00000 0.03157 0.03147 2.79484 R14 2.61728 -0.00151 0.00000 -0.03428 -0.03408 2.58319 R15 2.05566 0.00002 0.00000 0.00021 0.00021 2.05587 R16 2.63559 -0.00673 0.00000 -0.04438 -0.04461 2.59097 R17 2.05469 -0.00112 0.00000 -0.00016 -0.00016 2.05453 R18 2.71777 0.06567 0.00000 -0.01024 -0.00996 2.70781 R19 2.05631 -0.00060 0.00000 -0.00045 -0.00045 2.05586 R20 2.86855 0.01683 0.00000 -0.00591 -0.00583 2.86271 R21 3.31875 0.04121 0.00000 0.01323 0.01352 3.33227 R22 2.05716 -0.00095 0.00000 -0.00006 -0.00006 2.05710 R23 2.95077 -0.01075 0.00000 -0.00287 -0.00285 2.94792 R24 2.05206 0.01067 0.00000 0.00481 0.00523 2.05729 R25 2.07367 0.00690 0.00000 -0.00067 -0.00067 2.07300 R26 2.06845 -0.00356 0.00000 -0.00106 -0.00106 2.06738 R27 2.07971 0.00978 0.00000 0.00191 0.00191 2.08162 A1 1.89316 0.00019 0.00000 0.00320 0.00286 1.89602 A2 1.91032 -0.01676 0.00000 -0.02332 -0.02296 1.88736 A3 2.21511 0.00031 0.00000 0.02566 0.02232 2.23742 A4 2.05008 0.00286 0.00000 0.01053 0.01033 2.06041 A5 2.04180 -0.00323 0.00000 0.02283 0.02134 2.06314 A6 1.26837 0.02065 0.00000 -0.07314 -0.07198 1.19639 A7 1.87271 0.00248 0.00000 0.00503 0.00507 1.87778 A8 1.97619 0.00011 0.00000 0.00298 0.00294 1.97914 A9 2.25182 -0.00191 0.00000 0.00454 0.00375 2.25557 A10 2.05901 -0.00970 0.00000 -0.00262 -0.00276 2.05624 A11 2.11337 0.00085 0.00000 0.00793 0.00700 2.12038 A12 1.00924 0.00449 0.00000 -0.05238 -0.05222 0.95702 A13 1.87765 -0.00154 0.00000 -0.00108 -0.00085 1.87680 A14 2.26927 0.00259 0.00000 0.00038 0.00025 2.26952 A15 1.28168 0.01587 0.00000 -0.01300 -0.01347 1.26821 A16 2.13566 -0.00081 0.00000 0.00074 0.00063 2.13628 A17 1.81050 0.00567 0.00000 0.01320 0.01334 1.82384 A18 1.60552 -0.01199 0.00000 0.00164 0.00179 1.60731 A19 1.90438 0.00207 0.00000 -0.00737 -0.00749 1.89689 A20 1.87392 -0.00313 0.00000 0.00064 0.00080 1.87473 A21 2.23321 0.00842 0.00000 0.00822 0.00797 2.24119 A22 2.15396 -0.00291 0.00000 -0.00297 -0.00329 2.15066 A23 2.06496 0.00396 0.00000 0.00565 0.00544 2.07039 A24 2.05412 -0.00093 0.00000 -0.00701 -0.00692 2.04720 A25 2.08600 -0.00146 0.00000 0.00280 0.00288 2.08888 A26 2.08354 0.00506 0.00000 0.00309 0.00256 2.08609 A27 2.10274 -0.00484 0.00000 -0.00773 -0.00757 2.09517 A28 2.09184 -0.00030 0.00000 0.00648 0.00667 2.09851 A29 1.67048 -0.00345 0.00000 -0.00240 -0.00259 1.66789 A30 1.37321 0.02604 0.00000 -0.04296 -0.04292 1.33029 A31 1.71308 -0.00736 0.00000 -0.00773 -0.00781 1.70527 A32 2.12077 -0.00089 0.00000 0.00401 0.00325 2.12401 A33 2.04393 0.00524 0.00000 0.01028 0.01014 2.05407 A34 2.11770 -0.00506 0.00000 -0.01205 -0.01275 2.10495 A35 1.81430 -0.00414 0.00000 0.00520 0.00535 1.81965 A36 1.24554 0.02382 0.00000 -0.03787 -0.03777 1.20777 A37 1.82462 -0.00949 0.00000 -0.00752 -0.00766 1.81696 A38 2.07836 0.00107 0.00000 0.00737 0.00710 2.08546 A39 1.67226 -0.00300 0.00000 0.01287 0.01306 1.68532 A40 2.11208 0.00361 0.00000 0.00290 0.00272 2.11480 A41 1.76611 0.01678 0.00000 -0.05761 -0.05797 1.70814 A42 2.07067 -0.00684 0.00000 -0.00156 -0.00198 2.06870 A43 1.47038 -0.00412 0.00000 0.00516 0.00533 1.47571 A44 1.98692 0.00387 0.00000 0.00035 -0.00040 1.98652 A45 1.91196 -0.01288 0.00000 0.01789 0.01836 1.93033 A46 1.88888 0.00615 0.00000 -0.01889 -0.01878 1.87010 A47 2.00577 0.00199 0.00000 -0.00058 -0.00058 2.00519 A48 1.79122 -0.00372 0.00000 0.00183 0.00198 1.79320 A49 1.86813 0.00626 0.00000 -0.00421 -0.00432 1.86381 A50 2.05299 -0.01996 0.00000 0.00992 0.00981 2.06280 A51 2.04368 0.00058 0.00000 0.00712 0.00694 2.05062 A52 1.62074 0.03050 0.00000 -0.01604 -0.01601 1.60473 A53 1.93585 0.00938 0.00000 0.00482 0.00460 1.94045 A54 1.92827 -0.01050 0.00000 -0.01034 -0.01028 1.91800 A55 1.84046 -0.00738 0.00000 -0.00351 -0.00345 1.83700 A56 1.59705 0.00234 0.00000 0.07210 0.07245 1.66950 A57 2.21564 -0.00433 0.00000 0.03836 0.03886 2.25450 D1 -0.01991 -0.00557 0.00000 0.00452 0.00452 -0.01540 D2 -2.32257 0.00534 0.00000 0.00136 0.00150 -2.32107 D3 2.79922 -0.00032 0.00000 0.06645 0.06660 2.86582 D4 2.23707 -0.01386 0.00000 0.00354 0.00337 2.24044 D5 -0.06559 -0.00295 0.00000 0.00038 0.00036 -0.06523 D6 -1.22698 -0.00860 0.00000 0.06547 0.06545 -1.16152 D7 -2.60541 0.00067 0.00000 -0.09984 -0.10061 -2.70603 D8 1.37511 0.01158 0.00000 -0.10300 -0.10362 1.27149 D9 0.21372 0.00592 0.00000 -0.03791 -0.03853 0.17520 D10 0.05856 0.00309 0.00000 -0.00620 -0.00616 0.05240 D11 -2.86201 -0.00795 0.00000 -0.03461 -0.03463 -2.89664 D12 -2.11789 0.02358 0.00000 0.01475 0.01480 -2.10309 D13 1.24473 0.01255 0.00000 -0.01365 -0.01367 1.23106 D14 2.70677 -0.00130 0.00000 0.08820 0.08801 2.79478 D15 -0.21380 -0.01233 0.00000 0.05980 0.05954 -0.15426 D16 0.99532 0.00353 0.00000 0.00108 0.00159 0.99691 D17 -1.11727 0.00394 0.00000 -0.00358 -0.00309 -1.12036 D18 3.06330 0.00676 0.00000 0.00965 0.00998 3.07328 D19 -3.12002 -0.00854 0.00000 -0.00657 -0.00644 -3.12646 D20 1.05058 -0.00813 0.00000 -0.01124 -0.01112 1.03946 D21 -1.05203 -0.00532 0.00000 0.00200 0.00194 -1.05009 D22 -1.16637 -0.00359 0.00000 -0.01380 -0.01449 -1.18086 D23 3.00423 -0.00318 0.00000 -0.01847 -0.01916 2.98507 D24 0.90162 -0.00036 0.00000 -0.00523 -0.00610 0.89551 D25 -0.02514 0.00604 0.00000 -0.00144 -0.00147 -0.02661 D26 -3.12919 -0.00142 0.00000 -0.00255 -0.00241 -3.13160 D27 -1.76228 -0.00475 0.00000 -0.01241 -0.01247 -1.77475 D28 2.23122 0.00042 0.00000 0.00530 0.00515 2.23637 D29 -0.87284 -0.00704 0.00000 0.00418 0.00421 -0.86863 D30 -2.87512 0.00194 0.00000 -0.05674 -0.05705 -2.93218 D31 0.30401 -0.00552 0.00000 -0.05786 -0.05800 0.24601 D32 1.67092 -0.00885 0.00000 -0.06772 -0.06806 1.60286 D33 -0.78572 -0.00122 0.00000 0.00650 0.00626 -0.77946 D34 1.24598 0.00359 0.00000 0.00884 0.00850 1.25448 D35 -3.01627 0.00167 0.00000 0.00432 0.00430 -3.01196 D36 -2.99292 0.00402 0.00000 -0.00134 -0.00149 -2.99441 D37 -0.96122 0.00883 0.00000 0.00100 0.00076 -0.96047 D38 1.05972 0.00691 0.00000 -0.00352 -0.00345 1.05627 D39 1.35484 -0.00306 0.00000 0.00490 0.00480 1.35964 D40 -2.89665 0.00174 0.00000 0.00724 0.00704 -2.88961 D41 -0.87571 -0.00018 0.00000 0.00272 0.00284 -0.87287 D42 1.66083 0.00462 0.00000 -0.03801 -0.03821 1.62261 D43 -1.84187 0.01066 0.00000 0.03078 0.03098 -1.81089 D44 0.06272 -0.00401 0.00000 -0.00296 -0.00289 0.05983 D45 -3.11291 0.00285 0.00000 -0.00196 -0.00204 -3.11495 D46 1.40099 0.01411 0.00000 -0.01345 -0.01385 1.38713 D47 0.22023 0.00259 0.00000 -0.00543 -0.00542 0.21481 D48 -1.60502 0.00282 0.00000 0.00121 0.00126 -1.60376 D49 2.51314 0.00632 0.00000 -0.00281 -0.00284 2.51029 D50 -0.07438 0.00075 0.00000 0.00567 0.00557 -0.06881 D51 2.85861 0.01294 0.00000 0.03420 0.03394 2.89255 D52 0.42755 -0.00518 0.00000 0.01181 0.01178 0.43933 D53 -2.60578 -0.00425 0.00000 -0.00817 -0.00794 -2.61372 D54 -3.12977 -0.00158 0.00000 0.01611 0.01598 -3.11379 D55 0.12009 -0.00065 0.00000 -0.00387 -0.00374 0.11635 D56 0.69488 0.01558 0.00000 0.00628 0.00640 0.70128 D57 -0.63500 -0.00983 0.00000 0.04630 0.04637 -0.58863 D58 1.21943 0.00836 0.00000 -0.01158 -0.01199 1.20745 D59 2.73384 0.00200 0.00000 0.00232 0.00228 2.73612 D60 -2.02323 0.01175 0.00000 0.00426 0.00445 -2.01878 D61 2.93008 -0.01366 0.00000 0.04429 0.04442 2.97450 D62 -1.49867 0.00453 0.00000 -0.01360 -0.01393 -1.51261 D63 0.01573 -0.00183 0.00000 0.00030 0.00033 0.01607 D64 -1.31768 -0.00832 0.00000 -0.01048 -0.01030 -1.32797 D65 0.08220 0.02015 0.00000 -0.06233 -0.06235 0.01985 D66 -3.10138 0.00086 0.00000 -0.00252 -0.00205 -3.10343 D67 1.71634 -0.00954 0.00000 0.00848 0.00856 1.72490 D68 3.11622 0.01893 0.00000 -0.04338 -0.04349 3.07272 D69 -0.06736 -0.00035 0.00000 0.01643 0.01681 -0.05056 D70 1.21465 -0.00616 0.00000 0.02710 0.02676 1.24142 D71 -1.16051 0.00264 0.00000 -0.00300 -0.00343 -1.16395 D72 -3.06253 -0.00606 0.00000 0.00835 0.00796 -3.05457 D73 -0.35246 -0.01822 0.00000 0.05713 0.05723 -0.29523 D74 -2.72762 -0.00942 0.00000 0.02703 0.02703 -2.70059 D75 1.65355 -0.01812 0.00000 0.03839 0.03842 1.69197 D76 2.83289 0.00162 0.00000 -0.00576 -0.00537 2.82752 D77 0.45773 0.01043 0.00000 -0.03585 -0.03557 0.42216 D78 -1.44429 0.00173 0.00000 -0.02450 -0.02418 -1.46846 D79 -1.33200 -0.00294 0.00000 -0.03076 -0.03080 -1.36279 D80 0.94085 -0.00827 0.00000 -0.01555 -0.01549 0.92536 D81 2.97195 -0.00436 0.00000 -0.02141 -0.02141 2.95054 D82 0.34258 0.00437 0.00000 -0.04655 -0.04659 0.29598 D83 2.61543 -0.00096 0.00000 -0.03134 -0.03129 2.58414 D84 -1.63666 0.00295 0.00000 -0.03720 -0.03720 -1.67387 D85 -1.45843 -0.00278 0.00000 -0.02877 -0.02867 -1.48710 D86 0.81442 -0.00811 0.00000 -0.01356 -0.01336 0.80106 D87 2.84552 -0.00420 0.00000 -0.01942 -0.01928 2.82624 D88 -3.02084 -0.00584 0.00000 -0.00306 -0.00309 -3.02393 D89 -0.74799 -0.01117 0.00000 0.01215 0.01221 -0.73578 D90 1.28311 -0.00726 0.00000 0.00629 0.00629 1.28940 D91 -1.87908 0.00016 0.00000 0.00343 0.00351 -1.87556 D92 0.23644 0.00442 0.00000 0.00116 0.00108 0.23752 D93 2.29782 -0.00340 0.00000 0.00094 0.00106 2.29888 D94 0.14249 0.00415 0.00000 -0.00040 -0.00039 0.14211 D95 2.56192 -0.00680 0.00000 0.02872 0.02881 2.59073 D96 -1.68684 -0.01662 0.00000 0.02098 0.02105 -1.66579 D97 -2.08274 0.01719 0.00000 -0.02581 -0.02594 -2.10867 D98 0.33669 0.00624 0.00000 0.00332 0.00326 0.33995 D99 2.37112 -0.00358 0.00000 -0.00443 -0.00450 2.36662 D100 2.17941 0.01105 0.00000 -0.02162 -0.02171 2.15770 D101 -1.68435 0.00010 0.00000 0.00750 0.00749 -1.67686 D102 0.35008 -0.00972 0.00000 -0.00024 -0.00028 0.34981 D103 -1.08526 0.01506 0.00000 -0.02807 -0.02790 -1.11316 D104 1.17738 0.01056 0.00000 -0.01202 -0.01217 1.16521 D105 -3.12944 0.01106 0.00000 -0.01277 -0.01280 3.14094 Item Value Threshold Converged? Maximum Force 0.066539 0.000015 NO RMS Force 0.012485 0.000010 NO Maximum Displacement 0.095000 0.000060 NO RMS Displacement 0.023844 0.000040 NO Predicted change in Energy=-4.637680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499380 0.513370 -0.127620 2 6 0 -1.462952 -0.347089 0.251889 3 6 0 -0.802852 -1.465362 0.998150 4 8 0 0.575948 -1.219287 0.994089 5 6 0 0.810018 0.009531 0.367872 6 8 0 -1.279510 -2.444353 1.501210 7 8 0 1.855050 0.592897 0.435953 8 6 0 -3.099733 0.331737 -1.934863 9 6 0 -2.003734 1.306768 -2.123124 10 6 0 -0.708650 0.862220 -2.193876 11 6 0 -2.817802 -0.862003 -1.331457 12 6 0 -1.464646 -1.506940 -1.550306 13 6 0 -0.385626 -0.531524 -2.114033 14 1 0 -0.592117 1.564320 -0.342090 15 1 0 -2.516032 -0.207914 0.278058 16 1 0 -3.595820 -1.441006 -0.837056 17 1 0 -4.115250 0.721216 -1.910367 18 1 0 -2.217345 2.372788 -2.121858 19 1 0 0.076906 1.607864 -2.296199 20 1 0 0.613583 -0.798736 -1.757602 21 1 0 -0.335664 -0.621199 -3.210786 22 1 0 -1.159900 -2.066736 -0.667717 23 1 0 -1.580867 -2.234858 -2.362708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346435 0.000000 3 C 2.296700 1.497722 0.000000 4 O 2.327373 2.338527 1.400592 0.000000 5 C 1.487915 2.303698 2.274622 1.398904 0.000000 6 O 3.465518 2.448055 1.199457 2.280500 3.416450 7 O 2.422247 3.453490 3.408362 2.287276 1.198767 8 C 3.171901 2.814558 4.136156 4.949249 4.548907 9 C 2.621946 2.944210 4.343866 4.769983 3.975562 10 C 2.105921 2.830753 3.951650 4.018207 3.097739 11 C 2.952280 2.146565 3.138652 4.129571 4.099802 12 C 2.652815 2.143167 2.633311 3.274250 3.339639 13 C 2.247350 2.606191 3.275944 3.325367 2.807518 14 H 1.076612 2.182808 3.319582 3.301246 2.210747 15 H 2.179842 1.062558 2.243811 3.331053 3.334360 16 H 3.729722 2.632790 3.342043 4.561349 4.792424 17 H 4.036819 3.584872 4.920627 5.848826 5.473129 18 H 3.222704 3.688023 5.144573 5.514945 4.576971 19 H 2.496549 3.561707 4.590362 4.366672 3.192084 20 H 2.370053 2.924728 3.169360 2.783897 2.282438 21 H 3.289371 3.651853 4.318103 4.343929 3.810145 22 H 2.717524 1.973500 1.806723 2.548124 3.043667 23 H 3.703781 3.227026 3.534515 4.117199 4.267281 6 7 8 9 10 6 O 0.000000 7 O 4.492786 0.000000 8 C 4.777708 5.498986 0.000000 9 C 5.266043 4.684944 1.478966 0.000000 10 C 4.991289 3.682539 2.462879 1.371084 0.000000 11 C 3.590847 5.203462 1.366967 2.448062 2.857487 12 C 3.197620 4.401695 2.490407 2.921590 2.568779 13 C 4.186636 3.575945 2.853716 2.449015 1.432914 14 H 4.465393 2.745477 3.216259 2.287155 1.983843 15 H 2.833151 4.446637 2.351372 2.884855 3.243805 16 H 3.440857 5.955611 2.143338 3.426218 3.934661 17 H 5.449873 6.416087 1.087920 2.201508 3.421284 18 H 6.100083 5.127846 2.231471 1.087212 2.136156 19 H 5.716699 3.414178 3.442397 2.109426 1.087913 20 H 4.112385 2.879160 3.885628 3.378920 2.167351 21 H 5.139810 4.424021 3.190006 2.771736 1.836778 22 H 2.204801 4.169131 3.334858 3.769720 3.333401 23 H 3.881310 5.256827 3.012875 3.574819 3.221980 11 12 13 14 15 11 C 0.000000 12 C 1.514883 0.000000 13 C 2.576261 1.559970 0.000000 14 H 3.437959 3.413756 2.752269 0.000000 15 H 1.763359 2.477054 3.219541 2.688279 0.000000 16 H 1.088572 2.248328 3.572558 4.277757 1.982407 17 H 2.127226 3.481383 3.939661 3.947504 2.865308 18 H 3.383660 3.993184 3.433698 2.542156 3.536783 19 H 3.925596 3.554538 2.196384 2.065921 4.080095 20 H 3.458324 2.205348 1.094013 3.006896 3.779877 21 H 3.122639 2.194613 1.101547 3.615477 4.134832 22 H 2.154199 1.088671 2.246820 3.689577 2.487730 23 H 2.116181 1.096982 2.095659 4.415233 3.457844 16 17 18 19 20 16 H 0.000000 17 H 2.469211 0.000000 18 H 4.253931 2.524770 0.000000 19 H 4.991355 4.302230 2.424683 0.000000 20 H 4.356488 4.969452 4.266778 2.523853 0.000000 21 H 4.115251 4.216448 3.700059 2.444464 1.744802 22 H 2.520699 4.248640 4.789789 4.205274 2.437399 23 H 2.649123 3.919960 4.657630 4.185588 2.691507 21 22 23 21 H 0.000000 22 H 3.039102 0.000000 23 H 2.207637 1.754558 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267603 -0.735515 -0.695202 2 6 0 0.165133 0.604985 -0.769013 3 6 0 1.438132 1.186273 -0.235395 4 8 0 2.249050 0.120660 0.175140 5 6 0 1.603351 -1.080236 -0.137676 6 8 0 1.769533 2.332046 -0.108609 7 8 0 2.155926 -2.144034 -0.131650 8 6 0 -2.636108 0.527004 -0.506897 9 6 0 -2.344953 -0.921446 -0.574450 10 6 0 -1.438981 -1.469846 0.296378 11 6 0 -1.685911 1.362550 0.010390 12 6 0 -0.791370 0.871942 1.130199 13 6 0 -0.778926 -0.679479 1.292816 14 1 0 -0.243427 -1.475807 -1.286735 15 1 0 -0.530732 1.196961 -1.311569 16 1 0 -1.667514 2.420831 -0.243952 17 1 0 -3.380224 0.919027 -1.196955 18 1 0 -2.783911 -1.528742 -1.362192 19 1 0 -1.220339 -2.530887 0.196665 20 1 0 0.191604 -1.031158 1.655110 21 1 0 -1.503443 -0.981155 2.065779 22 1 0 0.192361 1.333683 1.064825 23 1 0 -1.238270 1.210486 2.073086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3265949 0.8566729 0.6194672 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.7036698526 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.96D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000975 0.001745 0.001335 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.526352453 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014511283 0.044041104 0.052455632 2 6 0.005987685 0.020026526 0.082876389 3 6 0.001697964 0.014477050 0.006005102 4 8 0.003297837 -0.006430022 -0.002737811 5 6 -0.014371844 0.012601846 0.019243414 6 8 0.000461030 0.000048968 0.004747243 7 8 0.005689821 -0.006741803 -0.006342928 8 6 0.011316978 0.023878197 0.013939148 9 6 -0.014414330 -0.026260780 -0.033886971 10 6 -0.029551035 0.058312837 0.019789764 11 6 -0.003709974 -0.001928821 -0.042802731 12 6 0.000563484 -0.025270582 -0.049339050 13 6 0.009510863 -0.051589322 -0.058976842 14 1 0.006138849 -0.004378535 0.022939247 15 1 0.000902378 0.010124757 0.028402590 16 1 0.000491432 -0.004342406 -0.005293679 17 1 -0.000040441 -0.000142716 0.001218325 18 1 -0.002786779 -0.001557779 -0.007194592 19 1 0.003341605 -0.003730629 -0.002379538 20 1 -0.000964911 0.003200897 -0.004769585 21 1 0.004730930 -0.031787208 -0.006941706 22 1 0.000906543 -0.014289997 -0.029909524 23 1 -0.003709366 -0.008261581 -0.001041897 ------------------------------------------------------------------- Cartesian Forces: Max 0.082876389 RMS 0.022867143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071429754 RMS 0.012230148 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02871 -0.00204 0.00261 0.00774 0.00928 Eigenvalues --- 0.01168 0.01237 0.01383 0.01456 0.01638 Eigenvalues --- 0.01794 0.01831 0.01940 0.02054 0.02714 Eigenvalues --- 0.02947 0.03013 0.03539 0.03705 0.03911 Eigenvalues --- 0.04055 0.04509 0.04761 0.05135 0.05367 Eigenvalues --- 0.05950 0.06012 0.07421 0.08176 0.09365 Eigenvalues --- 0.09894 0.10620 0.10775 0.11273 0.12359 Eigenvalues --- 0.12937 0.14131 0.15555 0.16637 0.18414 Eigenvalues --- 0.19244 0.20927 0.22920 0.23421 0.26224 Eigenvalues --- 0.27332 0.28981 0.30350 0.31143 0.32330 Eigenvalues --- 0.33180 0.33340 0.33889 0.34491 0.35027 Eigenvalues --- 0.35271 0.35643 0.36221 0.36754 0.39073 Eigenvalues --- 0.41778 0.92646 0.937771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D8 D6 A6 1 0.44113 0.33857 -0.24196 0.20780 -0.19433 A56 D7 D14 A41 D15 1 0.19372 -0.18994 0.15944 -0.15361 0.14460 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02942 -0.08122 0.00461 -0.02871 2 R2 0.00295 -0.00759 -0.00304 -0.00204 3 R3 -0.07833 0.44113 -0.00212 0.00261 4 R4 -0.00120 -0.01707 0.00382 0.00774 5 R5 0.00293 0.00126 -0.00066 0.00928 6 R6 -0.04710 0.33857 -0.00163 0.01168 7 R7 -0.00916 0.02264 -0.00387 0.01237 8 R8 0.00267 -0.00961 -0.00497 0.01383 9 R9 0.00078 -0.00043 0.00566 0.01456 10 R10 0.41091 0.03684 0.01198 0.01638 11 R11 0.00284 0.00509 0.00904 0.01794 12 R12 0.00045 0.00057 0.00619 0.01831 13 R13 -0.05055 0.10641 0.00610 0.01940 14 R14 0.03297 -0.05875 -0.01841 0.02054 15 R15 -0.00007 0.00010 0.01099 0.02714 16 R16 0.03295 -0.07069 -0.00437 0.02947 17 R17 -0.00040 -0.00097 0.00535 0.03013 18 R18 0.07016 -0.00841 -0.01110 0.03539 19 R19 0.00059 0.00252 0.00235 0.03705 20 R20 0.00512 -0.01294 -0.00037 0.03911 21 R21 0.26719 0.00867 -0.00812 0.04055 22 R22 0.00090 0.00217 -0.01688 0.04509 23 R23 0.01157 0.01608 0.01842 0.04761 24 R24 -0.00520 0.01659 -0.01353 0.05135 25 R25 0.00002 -0.00119 0.02987 0.05367 26 R26 -0.00114 -0.00087 0.00388 0.05950 27 R27 -0.00215 0.00472 -0.00261 0.06012 28 A1 -0.00266 0.01591 -0.01614 0.07421 29 A2 0.02853 -0.03323 0.00214 0.08176 30 A3 -0.03902 0.01724 0.01652 0.09365 31 A4 -0.03312 0.07075 -0.01692 0.09894 32 A5 -0.03112 0.04134 0.01166 0.10620 33 A6 0.15099 -0.19433 0.03897 0.10775 34 A7 -0.00589 0.00520 0.01890 0.11273 35 A8 -0.03266 0.00540 -0.04393 0.12359 36 A9 -0.01130 0.01100 -0.01655 0.12937 37 A10 -0.00499 0.03162 0.05927 0.14131 38 A11 -0.01392 0.01274 -0.01034 0.15555 39 A12 0.15377 -0.14200 -0.01074 0.16637 40 A13 0.00348 0.00013 -0.01284 0.18414 41 A14 -0.00036 -0.00404 0.04661 0.19244 42 A15 0.04461 -0.07715 -0.03093 0.20927 43 A16 -0.00346 0.00371 0.00333 0.22920 44 A17 -0.05098 0.04433 -0.00447 0.23421 45 A18 -0.00600 0.02562 -0.02692 0.26224 46 A19 0.00254 -0.01500 -0.02600 0.27332 47 A20 0.00122 -0.00585 0.00467 0.28981 48 A21 -0.00840 0.00512 -0.02074 0.30350 49 A22 -0.00108 0.00331 0.00996 0.31143 50 A23 0.00988 0.02265 0.01088 0.32330 51 A24 0.01656 -0.01331 -0.00517 0.33180 52 A25 -0.00221 0.00029 0.01722 0.33340 53 A26 0.00649 -0.00580 0.00102 0.33889 54 A27 -0.00844 -0.01093 -0.01859 0.34491 55 A28 -0.00585 0.01898 0.00094 0.35027 56 A29 0.03774 0.01375 0.00514 0.35271 57 A30 0.10086 -0.13029 0.01284 0.35643 58 A31 -0.02693 -0.01649 0.00071 0.36221 59 A32 -0.00624 0.00466 -0.02993 0.36754 60 A33 -0.01363 -0.00178 0.08716 0.39073 61 A34 0.02194 -0.00539 0.04344 0.41778 62 A35 -0.00543 0.01507 -0.00047 0.92646 63 A36 0.12438 -0.10424 0.00264 0.93777 64 A37 0.00080 0.00025 0.000001000.00000 65 A38 -0.01251 0.00908 0.000001000.00000 66 A39 -0.01728 0.03047 0.000001000.00000 67 A40 -0.00510 -0.00629 0.000001000.00000 68 A41 0.13851 -0.15361 0.000001000.00000 69 A42 -0.00321 0.01312 0.000001000.00000 70 A43 -0.00453 0.03350 0.000001000.00000 71 A44 0.00502 0.00768 0.000001000.00000 72 A45 -0.02506 0.04750 0.000001000.00000 73 A46 0.02386 -0.04098 0.000001000.00000 74 A47 -0.00525 -0.00230 0.000001000.00000 75 A48 0.01071 -0.00631 0.000001000.00000 76 A49 -0.00390 -0.01684 0.000001000.00000 77 A50 -0.03407 0.02355 0.000001000.00000 78 A51 -0.03363 0.02007 0.000001000.00000 79 A52 0.08567 -0.04129 0.000001000.00000 80 A53 0.00431 -0.00008 0.000001000.00000 81 A54 0.00296 -0.00945 0.000001000.00000 82 A55 -0.00130 -0.00984 0.000001000.00000 83 A56 -0.16713 0.19372 0.000001000.00000 84 A57 -0.11485 0.08157 0.000001000.00000 85 D1 -0.00426 0.00344 0.000001000.00000 86 D2 0.03439 -0.04858 0.000001000.00000 87 D3 -0.14093 0.13051 0.000001000.00000 88 D4 -0.02798 0.08073 0.000001000.00000 89 D5 0.01067 0.02871 0.000001000.00000 90 D6 -0.16465 0.20780 0.000001000.00000 91 D7 0.18048 -0.18994 0.000001000.00000 92 D8 0.21913 -0.24196 0.000001000.00000 93 D9 0.04381 -0.06287 0.000001000.00000 94 D10 0.01364 -0.00539 0.000001000.00000 95 D11 0.06086 -0.02024 0.000001000.00000 96 D12 0.00213 -0.02739 0.000001000.00000 97 D13 0.04935 -0.04224 0.000001000.00000 98 D14 -0.15322 0.15944 0.000001000.00000 99 D15 -0.10599 0.14460 0.000001000.00000 100 D16 -0.01687 -0.02354 0.000001000.00000 101 D17 0.00170 -0.02979 0.000001000.00000 102 D18 -0.02800 -0.02557 0.000001000.00000 103 D19 -0.02080 0.02257 0.000001000.00000 104 D20 -0.00222 0.01632 0.000001000.00000 105 D21 -0.03193 0.02054 0.000001000.00000 106 D22 0.01348 -0.02605 0.000001000.00000 107 D23 0.03206 -0.03230 0.000001000.00000 108 D24 0.00235 -0.02809 0.000001000.00000 109 D25 -0.00651 -0.00065 0.000001000.00000 110 D26 0.00450 0.00559 0.000001000.00000 111 D27 0.03766 -0.02808 0.000001000.00000 112 D28 -0.06251 0.03876 0.000001000.00000 113 D29 -0.05150 0.04500 0.000001000.00000 114 D30 0.11704 -0.11564 0.000001000.00000 115 D31 0.12804 -0.10940 0.000001000.00000 116 D32 0.16121 -0.14307 0.000001000.00000 117 D33 -0.03233 0.00234 0.000001000.00000 118 D34 -0.03241 -0.00223 0.000001000.00000 119 D35 -0.02405 0.00168 0.000001000.00000 120 D36 0.01316 -0.04024 0.000001000.00000 121 D37 0.01308 -0.04481 0.000001000.00000 122 D38 0.02144 -0.04090 0.000001000.00000 123 D39 -0.01814 0.00378 0.000001000.00000 124 D40 -0.01822 -0.00079 0.000001000.00000 125 D41 -0.00986 0.00312 0.000001000.00000 126 D42 0.08021 -0.11038 0.000001000.00000 127 D43 -0.07193 0.03109 0.000001000.00000 128 D44 0.01535 -0.00356 0.000001000.00000 129 D45 0.00543 -0.00941 0.000001000.00000 130 D46 0.05021 -0.07414 0.000001000.00000 131 D47 -0.01308 -0.02567 0.000001000.00000 132 D48 -0.03823 0.00006 0.000001000.00000 133 D49 -0.02131 -0.02230 0.000001000.00000 134 D50 -0.01785 0.00602 0.000001000.00000 135 D51 -0.06307 0.02024 0.000001000.00000 136 D52 -0.12480 0.01958 0.000001000.00000 137 D53 -0.02368 -0.01042 0.000001000.00000 138 D54 -0.06367 0.04403 0.000001000.00000 139 D55 0.03745 0.01403 0.000001000.00000 140 D56 0.08058 0.00223 0.000001000.00000 141 D57 -0.05880 0.11376 0.000001000.00000 142 D58 0.09041 -0.04603 0.000001000.00000 143 D59 0.07427 0.01098 0.000001000.00000 144 D60 0.01338 -0.01974 0.000001000.00000 145 D61 -0.12600 0.09180 0.000001000.00000 146 D62 0.02321 -0.06799 0.000001000.00000 147 D63 0.00707 -0.01099 0.000001000.00000 148 D64 0.08589 0.00580 0.000001000.00000 149 D65 0.22782 -0.13920 0.000001000.00000 150 D66 0.09866 0.01746 0.000001000.00000 151 D67 -0.01557 0.03431 0.000001000.00000 152 D68 0.12637 -0.11069 0.000001000.00000 153 D69 -0.00279 0.04597 0.000001000.00000 154 D70 -0.03599 0.06820 0.000001000.00000 155 D71 0.04906 0.00860 0.000001000.00000 156 D72 0.00963 0.03881 0.000001000.00000 157 D73 -0.14631 0.13446 0.000001000.00000 158 D74 -0.06125 0.07486 0.000001000.00000 159 D75 -0.10069 0.10507 0.000001000.00000 160 D76 -0.01380 -0.02667 0.000001000.00000 161 D77 0.07125 -0.08626 0.000001000.00000 162 D78 0.03181 -0.05606 0.000001000.00000 163 D79 0.05506 -0.06995 0.000001000.00000 164 D80 0.02921 -0.02300 0.000001000.00000 165 D81 0.02494 -0.04135 0.000001000.00000 166 D82 0.11916 -0.11063 0.000001000.00000 167 D83 0.09331 -0.06367 0.000001000.00000 168 D84 0.08903 -0.08202 0.000001000.00000 169 D85 0.05856 -0.05550 0.000001000.00000 170 D86 0.03272 -0.00854 0.000001000.00000 171 D87 0.02844 -0.02689 0.000001000.00000 172 D88 -0.01056 -0.01259 0.000001000.00000 173 D89 -0.03641 0.03437 0.000001000.00000 174 D90 -0.04068 0.01602 0.000001000.00000 175 D91 -0.01429 0.00155 0.000001000.00000 176 D92 -0.00106 -0.01547 0.000001000.00000 177 D93 -0.00953 0.00659 0.000001000.00000 178 D94 -0.03175 -0.00331 0.000001000.00000 179 D95 -0.12559 0.05999 0.000001000.00000 180 D96 -0.12283 0.04213 0.000001000.00000 181 D97 0.00477 -0.07736 0.000001000.00000 182 D98 -0.08907 -0.01406 0.000001000.00000 183 D99 -0.08631 -0.03192 0.000001000.00000 184 D100 0.00527 -0.05216 0.000001000.00000 185 D101 -0.08858 0.01115 0.000001000.00000 186 D102 -0.08582 -0.00671 0.000001000.00000 187 D103 0.08855 -0.07504 0.000001000.00000 188 D104 0.06763 -0.02194 0.000001000.00000 189 D105 0.07548 -0.04154 0.000001000.00000 RFO step: Lambda0=7.221026163D-04 Lambda=-9.95520482D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.02805107 RMS(Int)= 0.00066824 Iteration 2 RMS(Cart)= 0.00054110 RMS(Int)= 0.00045600 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00045600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54439 0.00979 0.00000 0.00969 0.01041 2.55480 R2 2.81175 -0.00432 0.00000 -0.01853 -0.01831 2.79344 R3 3.97961 0.07143 0.00000 0.16462 0.16500 4.14462 R4 2.03450 -0.00937 0.00000 -0.01300 -0.01300 2.02150 R5 2.83028 -0.00895 0.00000 0.00928 0.00941 2.83969 R6 4.05642 0.04128 0.00000 -0.02552 -0.02667 4.02975 R7 2.00794 -0.00304 0.00000 -0.00510 -0.00379 2.00415 R8 2.64674 0.00379 0.00000 -0.00986 -0.01022 2.63651 R9 2.26665 0.00177 0.00000 0.00057 0.00057 2.26722 R10 3.41421 0.05878 0.00000 0.07635 0.07607 3.49029 R11 2.64354 0.00593 0.00000 0.01246 0.01227 2.65582 R12 2.26534 0.00132 0.00000 0.00072 0.00072 2.26607 R13 2.79484 -0.02266 0.00000 -0.02687 -0.02692 2.76792 R14 2.58319 0.00236 0.00000 0.00823 0.00832 2.59151 R15 2.05587 0.00001 0.00000 0.00060 0.00060 2.05647 R16 2.59097 -0.00199 0.00000 -0.01628 -0.01634 2.57463 R17 2.05453 -0.00099 0.00000 -0.00041 -0.00041 2.05412 R18 2.70781 0.06599 0.00000 0.03505 0.03453 2.74234 R19 2.05586 0.00008 0.00000 -0.00025 -0.00025 2.05561 R20 2.86271 0.01653 0.00000 0.00712 0.00752 2.87023 R21 3.33227 0.04118 0.00000 0.14302 0.14364 3.47590 R22 2.05710 -0.00045 0.00000 -0.00037 -0.00037 2.05673 R23 2.94792 -0.00946 0.00000 -0.00553 -0.00593 2.94198 R24 2.05729 0.01078 0.00000 0.00420 0.00394 2.06123 R25 2.07300 0.00665 0.00000 -0.00066 -0.00066 2.07233 R26 2.06738 -0.00322 0.00000 -0.00210 -0.00210 2.06529 R27 2.08162 0.00971 0.00000 0.00468 0.00468 2.08630 A1 1.89602 0.00008 0.00000 0.00351 0.00292 1.89894 A2 1.88736 -0.01569 0.00000 -0.03066 -0.03093 1.85643 A3 2.23742 0.00040 0.00000 0.01066 0.00982 2.24724 A4 2.06041 0.00348 0.00000 -0.01766 -0.01805 2.04235 A5 2.06314 -0.00195 0.00000 0.01288 0.01224 2.07538 A6 1.19639 0.01725 0.00000 -0.00549 -0.00516 1.19123 A7 1.87778 0.00203 0.00000 -0.00551 -0.00547 1.87232 A8 1.97914 0.00063 0.00000 0.00885 0.00915 1.98829 A9 2.25557 -0.00113 0.00000 -0.00908 -0.01231 2.24326 A10 2.05624 -0.00869 0.00000 -0.02563 -0.02637 2.02987 A11 2.12038 0.00044 0.00000 -0.00371 -0.00347 2.11691 A12 0.95702 0.00248 0.00000 0.08244 0.08320 1.04022 A13 1.87680 -0.00136 0.00000 0.00069 0.00082 1.87762 A14 2.26952 0.00205 0.00000 -0.00288 -0.00297 2.26655 A15 1.26821 0.01451 0.00000 0.02939 0.02949 1.29770 A16 2.13628 -0.00047 0.00000 0.00258 0.00248 2.13876 A17 1.82384 0.00594 0.00000 -0.02223 -0.02180 1.80204 A18 1.60731 -0.01132 0.00000 -0.00012 -0.00024 1.60706 A19 1.89689 0.00231 0.00000 -0.00065 -0.00073 1.89617 A20 1.87473 -0.00297 0.00000 0.00173 0.00215 1.87687 A21 2.24119 0.00723 0.00000 0.01490 0.01460 2.25579 A22 2.15066 -0.00240 0.00000 -0.01244 -0.01283 2.13784 A23 2.07039 0.00417 0.00000 0.00395 0.00384 2.07423 A24 2.04720 -0.00099 0.00000 0.00237 0.00240 2.04960 A25 2.08888 -0.00156 0.00000 -0.00140 -0.00144 2.08744 A26 2.08609 0.00357 0.00000 -0.00106 -0.00112 2.08497 A27 2.09517 -0.00429 0.00000 -0.00329 -0.00328 2.09189 A28 2.09851 0.00062 0.00000 0.00449 0.00453 2.10304 A29 1.66789 -0.00288 0.00000 -0.01180 -0.01211 1.65578 A30 1.33029 0.02319 0.00000 0.01785 0.01802 1.34830 A31 1.70527 -0.00663 0.00000 -0.02232 -0.02217 1.68310 A32 2.12401 0.00035 0.00000 0.00643 0.00641 2.13042 A33 2.05407 0.00428 0.00000 0.00542 0.00518 2.05925 A34 2.10495 -0.00436 0.00000 -0.01214 -0.01199 2.09296 A35 1.81965 -0.00368 0.00000 0.00890 0.00860 1.82825 A36 1.20777 0.02181 0.00000 0.05726 0.05813 1.26591 A37 1.81696 -0.00881 0.00000 -0.01059 -0.01075 1.80622 A38 2.08546 0.00164 0.00000 -0.00157 -0.00251 2.08295 A39 1.68532 -0.00259 0.00000 -0.00372 -0.00347 1.68185 A40 2.11480 0.00299 0.00000 0.00232 0.00211 2.11691 A41 1.70814 0.01476 0.00000 0.06595 0.06504 1.77319 A42 2.06870 -0.00621 0.00000 -0.01080 -0.01144 2.05726 A43 1.47571 -0.00358 0.00000 -0.00657 -0.00563 1.47008 A44 1.98652 0.00463 0.00000 -0.00785 -0.00764 1.97888 A45 1.93033 -0.01222 0.00000 -0.02511 -0.02517 1.90516 A46 1.87010 0.00563 0.00000 0.01395 0.01392 1.88403 A47 2.00519 0.00123 0.00000 0.00799 0.00738 2.01257 A48 1.79320 -0.00343 0.00000 0.01307 0.01310 1.80630 A49 1.86381 0.00578 0.00000 0.00311 0.00314 1.86695 A50 2.06280 -0.01925 0.00000 -0.00627 -0.00667 2.05613 A51 2.05062 0.00114 0.00000 -0.00869 -0.00858 2.04204 A52 1.60473 0.02908 0.00000 0.03016 0.03037 1.63510 A53 1.94045 0.00904 0.00000 0.01521 0.01540 1.95585 A54 1.91800 -0.00980 0.00000 -0.02237 -0.02229 1.89571 A55 1.83700 -0.00749 0.00000 -0.01037 -0.01034 1.82666 A56 1.66950 0.00438 0.00000 -0.08958 -0.08863 1.58087 A57 2.25450 -0.00371 0.00000 -0.01024 -0.01010 2.24440 D1 -0.01540 -0.00519 0.00000 0.00879 0.00888 -0.00651 D2 -2.32107 0.00437 0.00000 0.04126 0.04194 -2.27913 D3 2.86582 0.00080 0.00000 -0.07087 -0.07026 2.79557 D4 2.24044 -0.01176 0.00000 -0.03267 -0.03251 2.20793 D5 -0.06523 -0.00220 0.00000 -0.00019 0.00055 -0.06468 D6 -1.16152 -0.00577 0.00000 -0.11232 -0.11164 -1.27317 D7 -2.70603 -0.00107 0.00000 -0.06051 -0.06089 -2.76692 D8 1.27149 0.00849 0.00000 -0.02804 -0.02783 1.24365 D9 0.17520 0.00492 0.00000 -0.14017 -0.14003 0.03517 D10 0.05240 0.00282 0.00000 -0.00438 -0.00444 0.04796 D11 -2.89664 -0.00730 0.00000 -0.02661 -0.02688 -2.92351 D12 -2.10309 0.02150 0.00000 0.04775 0.04773 -2.05536 D13 1.23106 0.01138 0.00000 0.02552 0.02529 1.25634 D14 2.79478 -0.00019 0.00000 0.05661 0.05698 2.85176 D15 -0.15426 -0.01031 0.00000 0.03439 0.03454 -0.11972 D16 0.99691 0.00330 0.00000 0.00743 0.00709 1.00399 D17 -1.12036 0.00310 0.00000 -0.00126 -0.00149 -1.12185 D18 3.07328 0.00586 0.00000 0.00638 0.00622 3.07950 D19 -3.12646 -0.00747 0.00000 -0.02741 -0.02711 3.12962 D20 1.03946 -0.00767 0.00000 -0.03610 -0.03569 1.00377 D21 -1.05009 -0.00491 0.00000 -0.02846 -0.02798 -1.07807 D22 -1.18086 -0.00324 0.00000 -0.01110 -0.01121 -1.19207 D23 2.98507 -0.00345 0.00000 -0.01979 -0.01979 2.96527 D24 0.89551 -0.00068 0.00000 -0.01215 -0.01208 0.88343 D25 -0.02661 0.00570 0.00000 -0.01066 -0.01078 -0.03739 D26 -3.13160 -0.00151 0.00000 -0.02279 -0.02309 3.12849 D27 -1.77475 -0.00492 0.00000 0.00575 0.00495 -1.76981 D28 2.23637 0.00113 0.00000 -0.02513 -0.02475 2.21161 D29 -0.86863 -0.00607 0.00000 -0.03726 -0.03707 -0.90570 D30 -2.93218 0.00058 0.00000 0.06248 0.06300 -2.86918 D31 0.24601 -0.00663 0.00000 0.05035 0.05068 0.29669 D32 1.60286 -0.01004 0.00000 0.07889 0.07872 1.68158 D33 -0.77946 -0.00147 0.00000 -0.00908 -0.00987 -0.78934 D34 1.25448 0.00344 0.00000 -0.00801 -0.00805 1.24643 D35 -3.01196 0.00154 0.00000 -0.01087 -0.01114 -3.02311 D36 -2.99441 0.00307 0.00000 0.01431 0.01352 -2.98089 D37 -0.96047 0.00799 0.00000 0.01538 0.01534 -0.94512 D38 1.05627 0.00608 0.00000 0.01252 0.01225 1.06853 D39 1.35964 -0.00305 0.00000 -0.01993 -0.01977 1.33986 D40 -2.88961 0.00187 0.00000 -0.01885 -0.01795 -2.90756 D41 -0.87287 -0.00004 0.00000 -0.02172 -0.02104 -0.89391 D42 1.62261 0.00360 0.00000 0.08326 0.08235 1.70496 D43 -1.81089 0.01046 0.00000 -0.00642 -0.00704 -1.81793 D44 0.05983 -0.00380 0.00000 0.00761 0.00773 0.06756 D45 -3.11495 0.00281 0.00000 0.01848 0.01881 -3.09614 D46 1.38713 0.01296 0.00000 0.03325 0.03344 1.42057 D47 0.21481 0.00267 0.00000 -0.00670 -0.00711 0.20770 D48 -1.60376 0.00291 0.00000 -0.01865 -0.01851 -1.62227 D49 2.51029 0.00592 0.00000 -0.01643 -0.01641 2.49388 D50 -0.06881 0.00078 0.00000 -0.00263 -0.00270 -0.07151 D51 2.89255 0.01157 0.00000 0.02178 0.02147 2.91402 D52 0.43933 -0.00540 0.00000 -0.01243 -0.01235 0.42698 D53 -2.61372 -0.00410 0.00000 -0.01453 -0.01434 -2.62805 D54 -3.11379 -0.00165 0.00000 -0.00025 -0.00024 -3.11403 D55 0.11635 -0.00035 0.00000 -0.00235 -0.00223 0.11412 D56 0.70128 0.01476 0.00000 0.04053 0.04127 0.74255 D57 -0.58863 -0.00866 0.00000 -0.02993 -0.03000 -0.61863 D58 1.20745 0.00752 0.00000 0.04493 0.04388 1.25133 D59 2.73612 0.00204 0.00000 0.03520 0.03536 2.77149 D60 -2.01878 0.01074 0.00000 0.02711 0.02794 -1.99084 D61 2.97450 -0.01268 0.00000 -0.04335 -0.04333 2.93117 D62 -1.51261 0.00350 0.00000 0.03151 0.03055 -1.48206 D63 0.01607 -0.00198 0.00000 0.02178 0.02203 0.03810 D64 -1.32797 -0.00673 0.00000 0.00963 0.00983 -1.31814 D65 0.01985 0.01877 0.00000 0.02316 0.02332 0.04317 D66 -3.10343 0.00159 0.00000 0.04070 0.04099 -3.06244 D67 1.72490 -0.00828 0.00000 0.01134 0.01143 1.73633 D68 3.07272 0.01722 0.00000 0.02486 0.02491 3.09764 D69 -0.05056 0.00004 0.00000 0.04240 0.04258 -0.00797 D70 1.24142 -0.00617 0.00000 0.00004 -0.00006 1.24135 D71 -1.16395 0.00252 0.00000 -0.00648 -0.00653 -1.17048 D72 -3.05457 -0.00540 0.00000 -0.00966 -0.00974 -3.06430 D73 -0.29523 -0.01713 0.00000 0.00480 0.00482 -0.29041 D74 -2.70059 -0.00845 0.00000 -0.00172 -0.00165 -2.70224 D75 1.69197 -0.01637 0.00000 -0.00490 -0.00485 1.68712 D76 2.82752 0.00064 0.00000 -0.01306 -0.01300 2.81452 D77 0.42216 0.00932 0.00000 -0.01958 -0.01946 0.40269 D78 -1.46846 0.00140 0.00000 -0.02276 -0.02267 -1.49113 D79 -1.36279 -0.00292 0.00000 0.00794 0.00812 -1.35467 D80 0.92536 -0.00826 0.00000 -0.01071 -0.01044 0.91493 D81 2.95054 -0.00461 0.00000 -0.01229 -0.01225 2.93829 D82 0.29598 0.00379 0.00000 0.04969 0.04981 0.34579 D83 2.58414 -0.00155 0.00000 0.03104 0.03125 2.61538 D84 -1.67387 0.00210 0.00000 0.02946 0.02943 -1.64444 D85 -1.48710 -0.00257 0.00000 0.01438 0.01442 -1.47268 D86 0.80106 -0.00791 0.00000 -0.00428 -0.00414 0.79692 D87 2.82624 -0.00425 0.00000 -0.00586 -0.00596 2.82028 D88 -3.02393 -0.00569 0.00000 -0.01237 -0.01195 -3.03588 D89 -0.73578 -0.01103 0.00000 -0.03102 -0.03051 -0.76629 D90 1.28940 -0.00737 0.00000 -0.03261 -0.03233 1.25708 D91 -1.87556 -0.00005 0.00000 -0.02213 -0.02163 -1.89719 D92 0.23752 0.00426 0.00000 -0.01026 -0.00973 0.22778 D93 2.29888 -0.00290 0.00000 -0.02412 -0.02351 2.27538 D94 0.14211 0.00386 0.00000 -0.04303 -0.04298 0.09913 D95 2.59073 -0.00651 0.00000 -0.04571 -0.04576 2.54497 D96 -1.66579 -0.01630 0.00000 -0.06301 -0.06302 -1.72881 D97 -2.10867 0.01600 0.00000 -0.00665 -0.00646 -2.11513 D98 0.33995 0.00563 0.00000 -0.00933 -0.00924 0.33071 D99 2.36662 -0.00416 0.00000 -0.02663 -0.02651 2.34011 D100 2.15770 0.01062 0.00000 -0.02230 -0.02216 2.13554 D101 -1.67686 0.00025 0.00000 -0.02497 -0.02494 -1.70180 D102 0.34981 -0.00954 0.00000 -0.04228 -0.04221 0.30760 D103 -1.11316 0.01368 0.00000 0.04947 0.04955 -1.06361 D104 1.16521 0.00996 0.00000 0.02206 0.02229 1.18750 D105 3.14094 0.01008 0.00000 0.04422 0.04438 -3.09786 Item Value Threshold Converged? Maximum Force 0.071430 0.000015 NO RMS Force 0.012230 0.000010 NO Maximum Displacement 0.169808 0.000060 NO RMS Displacement 0.028155 0.000040 NO Predicted change in Energy=-3.501881D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503859 0.539914 -0.069354 2 6 0 -1.476378 -0.330168 0.284085 3 6 0 -0.814409 -1.471004 1.004084 4 8 0 0.560285 -1.232887 0.996971 5 6 0 0.796407 0.018455 0.402386 6 8 0 -1.296881 -2.452215 1.497914 7 8 0 1.857165 0.573644 0.469607 8 6 0 -3.086610 0.335352 -1.925311 9 6 0 -2.010603 1.303922 -2.147775 10 6 0 -0.722276 0.867827 -2.226913 11 6 0 -2.789169 -0.854808 -1.312372 12 6 0 -1.450750 -1.518758 -1.585761 13 6 0 -0.379466 -0.540191 -2.150097 14 1 0 -0.589070 1.579746 -0.305601 15 1 0 -2.519315 -0.156892 0.367917 16 1 0 -3.560243 -1.446754 -0.822878 17 1 0 -4.105509 0.716294 -1.893890 18 1 0 -2.235206 2.367277 -2.167342 19 1 0 0.064441 1.613618 -2.317124 20 1 0 0.626527 -0.787657 -1.801990 21 1 0 -0.333601 -0.661958 -3.246425 22 1 0 -1.146285 -2.086324 -0.705469 23 1 0 -1.591571 -2.240728 -2.399105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351944 0.000000 3 C 2.300543 1.502701 0.000000 4 O 2.326430 2.339039 1.395182 0.000000 5 C 1.478225 2.302408 2.274919 1.405398 0.000000 6 O 3.469589 2.451262 1.199760 2.277449 3.418516 7 O 2.421993 3.458872 3.406399 2.285512 1.199150 8 C 3.187009 2.813751 4.123976 4.929397 4.538328 9 C 2.678399 2.978185 4.366384 4.788976 4.004379 10 C 2.193238 2.882528 3.989731 4.056031 3.152942 11 C 2.951777 2.132450 3.105695 4.085933 4.069317 12 C 2.726578 2.215791 2.667304 3.285801 3.371271 13 C 2.347678 2.678164 3.317295 3.356635 2.865298 14 H 1.069731 2.186964 3.327631 3.305846 2.204183 15 H 2.176880 1.060552 2.244617 3.322260 3.320534 16 H 3.722382 2.610484 3.298179 4.509583 4.756943 17 H 4.041278 3.570853 4.900395 5.824605 5.457897 18 H 3.276946 3.723107 5.177742 5.548769 4.616400 19 H 2.555049 3.594261 4.617108 4.396780 3.236673 20 H 2.458098 2.997201 3.227586 2.834925 2.353285 21 H 3.401068 3.725657 4.353453 4.373945 3.879910 22 H 2.777495 2.042612 1.846979 2.557154 3.071074 23 H 3.787193 3.295909 3.574654 4.144823 4.319109 6 7 8 9 10 6 O 0.000000 7 O 4.490128 0.000000 8 C 4.763626 5.498484 0.000000 9 C 5.282898 4.726904 1.464721 0.000000 10 C 5.022667 3.743164 2.442246 1.362435 0.000000 11 C 3.560385 5.177291 1.371367 2.442167 2.841813 12 C 3.225534 4.420972 2.495808 2.932034 2.576342 13 C 4.219653 3.620220 2.854073 2.461984 1.451184 14 H 4.473296 2.756312 3.226404 2.343169 2.053293 15 H 2.835445 4.438198 2.413094 2.953213 3.318514 16 H 3.394088 5.924596 2.148393 3.423880 3.922073 17 H 5.425143 6.415602 1.088236 2.190523 3.402959 18 H 6.127158 5.188268 2.216345 1.086993 2.130928 19 H 5.739226 3.472935 3.422952 2.104851 1.087780 20 H 4.166488 2.920234 3.881204 3.383597 2.177259 21 H 5.161558 4.487211 3.212324 2.807856 1.879020 22 H 2.238628 4.180544 3.334276 3.784318 3.349863 23 H 3.913863 5.295657 3.015926 3.578170 3.232405 11 12 13 14 15 11 C 0.000000 12 C 1.518860 0.000000 13 C 2.570493 1.556830 0.000000 14 H 3.432357 3.461507 2.817841 0.000000 15 H 1.839369 2.610243 3.326599 2.682421 0.000000 16 H 1.088374 2.244356 3.563805 4.272604 2.040899 17 H 2.130558 3.483984 3.940532 3.953929 2.897281 18 H 3.379302 4.006854 3.449266 2.606923 3.588828 19 H 3.904580 3.555626 2.205412 2.115289 4.125523 20 H 3.451263 2.212769 1.092904 3.053106 3.873329 21 H 3.131703 2.177139 1.104022 3.706608 4.253928 22 H 2.141035 1.090754 2.250664 3.729672 2.600015 23 H 2.129789 1.096631 2.103101 4.470323 3.586013 16 17 18 19 20 16 H 0.000000 17 H 2.474502 0.000000 18 H 4.255601 2.509692 0.000000 19 H 4.973628 4.286350 2.424627 0.000000 20 H 4.349955 4.966133 4.275115 2.519409 0.000000 21 H 4.111046 4.237478 3.735878 2.490036 1.738976 22 H 2.500005 4.245470 4.812212 4.213414 2.455964 23 H 2.643966 3.913963 4.658508 4.195841 2.718073 21 22 23 21 H 0.000000 22 H 3.024191 0.000000 23 H 2.189282 1.757988 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292295 -0.741364 -0.745870 2 6 0 0.189675 0.605542 -0.801243 3 6 0 1.455427 1.173641 -0.223968 4 8 0 2.243469 0.102797 0.198898 5 6 0 1.599650 -1.095619 -0.153860 6 8 0 1.793782 2.316765 -0.089030 7 8 0 2.152917 -2.158887 -0.117567 8 6 0 -2.610563 0.556307 -0.530249 9 6 0 -2.376791 -0.888837 -0.578377 10 6 0 -1.500058 -1.455320 0.297218 11 6 0 -1.636574 1.366969 -0.006016 12 6 0 -0.803049 0.869270 1.162089 13 6 0 -0.822407 -0.679474 1.319366 14 1 0 -0.232680 -1.477071 -1.318112 15 1 0 -0.453791 1.194837 -1.404113 16 1 0 -1.594884 2.427887 -0.245336 17 1 0 -3.336910 0.970171 -1.226952 18 1 0 -2.839250 -1.486082 -1.360031 19 1 0 -1.287618 -2.516945 0.191926 20 1 0 0.131768 -1.066894 1.685284 21 1 0 -1.551418 -0.944866 2.104844 22 1 0 0.188702 1.320576 1.112128 23 1 0 -1.270897 1.226300 2.087425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3142919 0.8460484 0.6178177 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0198568827 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.47D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.001044 0.003631 0.005859 Ang= -0.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.561326401 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008619132 0.029826487 0.038997554 2 6 0.006658107 0.018719283 0.070462869 3 6 0.000103497 0.013387586 0.004285924 4 8 0.002419397 -0.004180732 -0.002999557 5 6 -0.008987025 0.007128285 0.016967149 6 8 0.000087531 0.000004939 0.004117005 7 8 0.003949327 -0.005172643 -0.006042764 8 6 0.006189705 0.018467398 0.014934164 9 6 -0.015181375 -0.021264744 -0.029103291 10 6 -0.014589923 0.042758130 0.023056331 11 6 -0.000000395 -0.003604428 -0.042221423 12 6 -0.001763607 -0.020581327 -0.036444504 13 6 0.006511330 -0.037420307 -0.054847600 14 1 0.003539738 0.001567473 0.018403498 15 1 -0.000957042 0.008236280 0.025321713 16 1 0.000132040 -0.002888899 -0.004361888 17 1 -0.000056363 -0.000106051 0.001554623 18 1 -0.002325237 -0.001229579 -0.006509733 19 1 0.003080964 -0.003272987 -0.003322392 20 1 -0.000648237 0.003893490 -0.001717660 21 1 0.004521317 -0.025797683 -0.003180953 22 1 0.002950806 -0.011652579 -0.027467536 23 1 -0.004253688 -0.006817392 0.000118472 ------------------------------------------------------------------- Cartesian Forces: Max 0.070462869 RMS 0.018707542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055140114 RMS 0.009718953 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02944 0.00257 0.00625 0.00774 0.00942 Eigenvalues --- 0.01172 0.01268 0.01400 0.01456 0.01619 Eigenvalues --- 0.01794 0.01838 0.01941 0.02079 0.02726 Eigenvalues --- 0.02949 0.03018 0.03571 0.03712 0.03916 Eigenvalues --- 0.04115 0.04517 0.04750 0.05119 0.05374 Eigenvalues --- 0.05962 0.06003 0.07378 0.08183 0.09390 Eigenvalues --- 0.09863 0.10577 0.10790 0.11249 0.12208 Eigenvalues --- 0.12948 0.14110 0.15571 0.16610 0.18425 Eigenvalues --- 0.19058 0.20953 0.22975 0.23428 0.26170 Eigenvalues --- 0.27288 0.28983 0.30376 0.31232 0.32324 Eigenvalues --- 0.33179 0.33328 0.34179 0.34542 0.35031 Eigenvalues --- 0.35288 0.35690 0.36224 0.36775 0.38750 Eigenvalues --- 0.41697 0.92646 0.937771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D8 D6 A56 1 0.42585 0.34163 -0.24028 0.21656 0.19644 A6 D7 D14 A41 A12 1 -0.19150 -0.18253 0.15320 -0.15311 -0.15197 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03467 -0.07958 -0.00050 -0.02944 2 R2 -0.00023 -0.00909 -0.00096 0.00257 3 R3 -0.05162 0.42585 -0.00497 0.00625 4 R4 -0.00304 -0.01988 0.00462 0.00774 5 R5 0.00573 0.00326 0.00111 0.00942 6 R6 -0.06896 0.34163 -0.00074 0.01172 7 R7 -0.00521 0.01841 0.00230 0.01268 8 R8 0.00029 -0.00908 -0.00652 0.01400 9 R9 0.00073 -0.00064 0.00791 0.01456 10 R10 0.39888 0.03558 0.01448 0.01619 11 R11 0.00488 0.00594 0.01075 0.01794 12 R12 0.00050 0.00061 0.00314 0.01838 13 R13 -0.05443 0.10736 0.00535 0.01941 14 R14 0.03484 -0.05692 -0.01750 0.02079 15 R15 0.00002 0.00006 0.01179 0.02726 16 R16 0.02990 -0.07524 0.00432 0.02949 17 R17 -0.00045 -0.00108 0.00592 0.03018 18 R18 0.07032 -0.01001 -0.00913 0.03571 19 R19 0.00062 0.00245 0.00359 0.03712 20 R20 0.00903 -0.01848 -0.00021 0.03916 21 R21 0.27617 -0.00836 -0.00402 0.04115 22 R22 0.00085 0.00239 -0.01678 0.04517 23 R23 0.00844 0.01224 0.01775 0.04750 24 R24 -0.00432 0.01680 -0.01071 0.05119 25 R25 -0.00022 -0.00132 0.02923 0.05374 26 R26 -0.00134 -0.00106 0.00368 0.05962 27 R27 -0.00119 0.00534 -0.00217 0.06003 28 A1 -0.00225 0.01553 -0.01623 0.07378 29 A2 0.01822 -0.02897 0.00076 0.08183 30 A3 -0.02807 0.00922 0.01442 0.09390 31 A4 -0.03379 0.07430 -0.01843 0.09863 32 A5 -0.02227 0.03497 0.02381 0.10577 33 A6 0.13964 -0.19150 0.02982 0.10790 34 A7 -0.00814 0.00583 0.01644 0.11249 35 A8 -0.02697 0.00385 -0.03789 0.12208 36 A9 -0.02160 0.02142 -0.01186 0.12948 37 A10 -0.01239 0.03705 0.04489 0.14110 38 A11 -0.01569 0.01297 -0.00817 0.15571 39 A12 0.16763 -0.15197 -0.00806 0.16610 40 A13 0.00440 -0.00145 -0.01204 0.18425 41 A14 -0.00158 -0.00268 0.03510 0.19058 42 A15 0.04713 -0.07967 -0.02168 0.20953 43 A16 -0.00295 0.00396 0.00307 0.22975 44 A17 -0.05067 0.04610 -0.00293 0.23428 45 A18 -0.00505 0.02547 -0.02065 0.26170 46 A19 0.00275 -0.01415 -0.01931 0.27288 47 A20 0.00206 -0.00538 0.00368 0.28983 48 A21 -0.00363 0.00501 -0.01606 0.30376 49 A22 -0.00335 0.00248 0.00909 0.31232 50 A23 0.00825 0.02374 0.00824 0.32324 51 A24 0.01706 -0.01390 -0.00496 0.33179 52 A25 -0.00142 -0.00045 0.01347 0.33328 53 A26 0.00422 -0.00742 0.00377 0.34179 54 A27 -0.00678 -0.01069 -0.01337 0.34542 55 A28 -0.00390 0.02025 0.00053 0.35031 56 A29 0.03248 0.01835 0.00146 0.35288 57 A30 0.10101 -0.13389 0.00755 0.35690 58 A31 -0.02448 -0.01531 0.00223 0.36224 59 A32 -0.00527 0.00590 -0.02311 0.36775 60 A33 -0.00963 -0.00221 0.06333 0.38750 61 A34 0.01887 -0.00848 0.02783 0.41697 62 A35 -0.00354 0.01689 -0.00010 0.92646 63 A36 0.13345 -0.11052 0.00192 0.93777 64 A37 0.00035 0.00373 0.000001000.00000 65 A38 -0.01607 0.01152 0.000001000.00000 66 A39 -0.01694 0.03230 0.000001000.00000 67 A40 -0.00684 -0.00687 0.000001000.00000 68 A41 0.14398 -0.15311 0.000001000.00000 69 A42 -0.00753 0.01681 0.000001000.00000 70 A43 -0.00061 0.03059 0.000001000.00000 71 A44 0.00268 0.00665 0.000001000.00000 72 A45 -0.02751 0.04832 0.000001000.00000 73 A46 0.02399 -0.04088 0.000001000.00000 74 A47 -0.00545 0.00030 0.000001000.00000 75 A48 0.01399 -0.00669 0.000001000.00000 76 A49 -0.00256 -0.01758 0.000001000.00000 77 A50 -0.03437 0.02622 0.000001000.00000 78 A51 -0.03195 0.02097 0.000001000.00000 79 A52 0.08573 -0.04610 0.000001000.00000 80 A53 0.00731 -0.00161 0.000001000.00000 81 A54 -0.00126 -0.00842 0.000001000.00000 82 A55 -0.00271 -0.00927 0.000001000.00000 83 A56 -0.17697 0.19644 0.000001000.00000 84 A57 -0.11097 0.08001 0.000001000.00000 85 D1 -0.00164 0.00256 0.000001000.00000 86 D2 0.04299 -0.05520 0.000001000.00000 87 D3 -0.15107 0.13451 0.000001000.00000 88 D4 -0.03271 0.08462 0.000001000.00000 89 D5 0.01192 0.02686 0.000001000.00000 90 D6 -0.18214 0.21656 0.000001000.00000 91 D7 0.15801 -0.18253 0.000001000.00000 92 D8 0.20265 -0.24028 0.000001000.00000 93 D9 0.00858 -0.05058 0.000001000.00000 94 D10 0.01012 -0.00483 0.000001000.00000 95 D11 0.04305 -0.01891 0.000001000.00000 96 D12 0.01135 -0.03057 0.000001000.00000 97 D13 0.04428 -0.04465 0.000001000.00000 98 D14 -0.13340 0.15320 0.000001000.00000 99 D15 -0.10047 0.13912 0.000001000.00000 100 D16 -0.01468 -0.02238 0.000001000.00000 101 D17 0.00171 -0.02987 0.000001000.00000 102 D18 -0.02269 -0.02385 0.000001000.00000 103 D19 -0.02572 0.02436 0.000001000.00000 104 D20 -0.00934 0.01686 0.000001000.00000 105 D21 -0.03373 0.02288 0.000001000.00000 106 D22 0.01035 -0.02623 0.000001000.00000 107 D23 0.02673 -0.03372 0.000001000.00000 108 D24 0.00234 -0.02770 0.000001000.00000 109 D25 -0.00753 0.00027 0.000001000.00000 110 D26 -0.00133 0.00800 0.000001000.00000 111 D27 0.03496 -0.02766 0.000001000.00000 112 D28 -0.06161 0.04026 0.000001000.00000 113 D29 -0.05541 0.04799 0.000001000.00000 114 D30 0.13036 -0.12225 0.000001000.00000 115 D31 0.13656 -0.11452 0.000001000.00000 116 D32 0.17284 -0.15018 0.000001000.00000 117 D33 -0.03517 0.00730 0.000001000.00000 118 D34 -0.03314 0.00065 0.000001000.00000 119 D35 -0.02565 0.00466 0.000001000.00000 120 D36 0.01258 -0.03792 0.000001000.00000 121 D37 0.01461 -0.04456 0.000001000.00000 122 D38 0.02209 -0.04055 0.000001000.00000 123 D39 -0.02303 0.00698 0.000001000.00000 124 D40 -0.02099 0.00034 0.000001000.00000 125 D41 -0.01351 0.00435 0.000001000.00000 126 D42 0.09501 -0.11520 0.000001000.00000 127 D43 -0.07180 0.03215 0.000001000.00000 128 D44 0.01414 -0.00423 0.000001000.00000 129 D45 0.00851 -0.01137 0.000001000.00000 130 D46 0.05119 -0.07659 0.000001000.00000 131 D47 -0.01484 -0.02285 0.000001000.00000 132 D48 -0.03898 0.00265 0.000001000.00000 133 D49 -0.02400 -0.01877 0.000001000.00000 134 D50 -0.01511 0.00595 0.000001000.00000 135 D51 -0.04540 0.01924 0.000001000.00000 136 D52 -0.11838 0.02008 0.000001000.00000 137 D53 -0.03328 -0.00913 0.000001000.00000 138 D54 -0.05553 0.04467 0.000001000.00000 139 D55 0.02957 0.01547 0.000001000.00000 140 D56 0.08505 -0.00467 0.000001000.00000 141 D57 -0.06510 0.11270 0.000001000.00000 142 D58 0.09006 -0.04502 0.000001000.00000 143 D59 0.07858 0.00978 0.000001000.00000 144 D60 0.01646 -0.02686 0.000001000.00000 145 D61 -0.13369 0.09052 0.000001000.00000 146 D62 0.02148 -0.06720 0.000001000.00000 147 D63 0.01000 -0.01241 0.000001000.00000 148 D64 0.08118 0.00754 0.000001000.00000 149 D65 0.22091 -0.13942 0.000001000.00000 150 D66 0.09297 0.01531 0.000001000.00000 151 D67 -0.00462 0.03536 0.000001000.00000 152 D68 0.13512 -0.11161 0.000001000.00000 153 D69 0.00717 0.04313 0.000001000.00000 154 D70 -0.03396 0.06828 0.000001000.00000 155 D71 0.04314 0.00708 0.000001000.00000 156 D72 0.00596 0.03848 0.000001000.00000 157 D73 -0.13868 0.13274 0.000001000.00000 158 D74 -0.06157 0.07154 0.000001000.00000 159 D75 -0.09876 0.10294 0.000001000.00000 160 D76 -0.00891 -0.02478 0.000001000.00000 161 D77 0.06820 -0.08598 0.000001000.00000 162 D78 0.03101 -0.05458 0.000001000.00000 163 D79 0.05565 -0.06942 0.000001000.00000 164 D80 0.02685 -0.02217 0.000001000.00000 165 D81 0.02231 -0.03964 0.000001000.00000 166 D82 0.12560 -0.11054 0.000001000.00000 167 D83 0.09680 -0.06330 0.000001000.00000 168 D84 0.09226 -0.08077 0.000001000.00000 169 D85 0.06065 -0.05666 0.000001000.00000 170 D86 0.03186 -0.00942 0.000001000.00000 171 D87 0.02732 -0.02689 0.000001000.00000 172 D88 -0.01305 -0.01445 0.000001000.00000 173 D89 -0.04184 0.03279 0.000001000.00000 174 D90 -0.04639 0.01532 0.000001000.00000 175 D91 -0.01882 0.00235 0.000001000.00000 176 D92 -0.00383 -0.01502 0.000001000.00000 177 D93 -0.01275 0.00880 0.000001000.00000 178 D94 -0.03928 -0.00201 0.000001000.00000 179 D95 -0.12733 0.06459 0.000001000.00000 180 D96 -0.12728 0.04730 0.000001000.00000 181 D97 0.00229 -0.07714 0.000001000.00000 182 D98 -0.08576 -0.01054 0.000001000.00000 183 D99 -0.08571 -0.02782 0.000001000.00000 184 D100 -0.00091 -0.05159 0.000001000.00000 185 D101 -0.08896 0.01501 0.000001000.00000 186 D102 -0.08891 -0.00227 0.000001000.00000 187 D103 0.09609 -0.07973 0.000001000.00000 188 D104 0.07080 -0.02730 0.000001000.00000 189 D105 0.08340 -0.04698 0.000001000.00000 RFO step: Lambda0=8.380716593D-06 Lambda=-7.82034761D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.02935177 RMS(Int)= 0.00040765 Iteration 2 RMS(Cart)= 0.00035205 RMS(Int)= 0.00021070 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00021070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55480 0.00687 0.00000 0.00607 0.00699 2.56179 R2 2.79344 -0.00161 0.00000 0.00063 0.00077 2.79421 R3 4.14462 0.05514 0.00000 0.12999 0.13011 4.27473 R4 2.02150 -0.00282 0.00000 0.00248 0.00248 2.02398 R5 2.83969 -0.00815 0.00000 -0.01475 -0.01464 2.82505 R6 4.02975 0.03506 0.00000 0.11854 0.11877 4.14852 R7 2.00415 -0.00191 0.00000 0.00505 0.00481 2.00897 R8 2.63651 0.00288 0.00000 0.00052 0.00026 2.63677 R9 2.26722 0.00165 0.00000 0.00177 0.00177 2.26899 R10 3.49029 0.04800 0.00000 0.14648 0.14642 3.63670 R11 2.65582 0.00327 0.00000 0.00062 0.00040 2.65622 R12 2.26607 0.00076 0.00000 0.00029 0.00029 2.26636 R13 2.76792 -0.01683 0.00000 -0.02308 -0.02345 2.74447 R14 2.59151 0.00007 0.00000 -0.00761 -0.00786 2.58365 R15 2.05647 0.00006 0.00000 0.00053 0.00053 2.05700 R16 2.57463 0.00317 0.00000 0.00215 0.00201 2.57664 R17 2.05412 -0.00060 0.00000 0.00001 0.00001 2.05413 R18 2.74234 0.04854 0.00000 0.03976 0.03953 2.78187 R19 2.05561 0.00026 0.00000 0.00002 0.00002 2.05563 R20 2.87023 0.01390 0.00000 0.00516 0.00505 2.87528 R21 3.47590 0.03557 0.00000 0.14602 0.14636 3.62226 R22 2.05673 -0.00048 0.00000 -0.00032 -0.00032 2.05641 R23 2.94198 -0.00549 0.00000 -0.00145 -0.00168 2.94030 R24 2.06123 0.00694 0.00000 0.00220 0.00215 2.06338 R25 2.07233 0.00495 0.00000 0.00110 0.00110 2.07343 R26 2.06529 -0.00203 0.00000 -0.00068 -0.00068 2.06461 R27 2.08630 0.00619 0.00000 -0.00078 -0.00078 2.08552 A1 1.89894 -0.00027 0.00000 -0.00777 -0.00804 1.89090 A2 1.85643 -0.01122 0.00000 -0.01733 -0.01735 1.83908 A3 2.24724 0.00051 0.00000 0.00630 0.00638 2.25362 A4 2.04235 0.00054 0.00000 -0.01719 -0.01777 2.02458 A5 2.07538 -0.00114 0.00000 0.00659 0.00667 2.08206 A6 1.19123 0.01409 0.00000 0.02613 0.02613 1.21736 A7 1.87232 0.00173 0.00000 0.00684 0.00661 1.87893 A8 1.98829 0.00026 0.00000 -0.01169 -0.01139 1.97690 A9 2.24326 -0.00079 0.00000 -0.00074 -0.00075 2.24251 A10 2.02987 -0.00764 0.00000 -0.02414 -0.02449 2.00538 A11 2.11691 0.00062 0.00000 -0.00114 -0.00100 2.11591 A12 1.04022 0.00256 0.00000 0.02157 0.02138 1.06161 A13 1.87762 -0.00061 0.00000 0.00022 0.00045 1.87808 A14 2.26655 0.00127 0.00000 0.00254 0.00241 2.26896 A15 1.29770 0.01187 0.00000 0.02700 0.02711 1.32481 A16 2.13876 -0.00055 0.00000 -0.00262 -0.00275 2.13601 A17 1.80204 0.00447 0.00000 -0.00311 -0.00328 1.79876 A18 1.60706 -0.00923 0.00000 -0.01516 -0.01515 1.59191 A19 1.89617 0.00183 0.00000 -0.00092 -0.00092 1.89524 A20 1.87687 -0.00255 0.00000 0.00196 0.00221 1.87909 A21 2.25579 0.00512 0.00000 0.00870 0.00841 2.26419 A22 2.13784 -0.00129 0.00000 -0.00624 -0.00661 2.13123 A23 2.07423 0.00259 0.00000 0.00325 0.00274 2.07697 A24 2.04960 -0.00019 0.00000 0.00376 0.00381 2.05340 A25 2.08744 -0.00103 0.00000 0.00240 0.00252 2.08997 A26 2.08497 0.00309 0.00000 0.00718 0.00694 2.09191 A27 2.09189 -0.00346 0.00000 -0.00888 -0.00878 2.08311 A28 2.10304 0.00025 0.00000 0.00082 0.00090 2.10394 A29 1.65578 -0.00328 0.00000 0.00214 0.00222 1.65801 A30 1.34830 0.01939 0.00000 0.04483 0.04483 1.39314 A31 1.68310 -0.00453 0.00000 -0.01143 -0.01111 1.67199 A32 2.13042 -0.00043 0.00000 -0.00427 -0.00467 2.12575 A33 2.05925 0.00394 0.00000 0.01383 0.01357 2.07281 A34 2.09296 -0.00305 0.00000 -0.00816 -0.00838 2.08458 A35 1.82825 -0.00310 0.00000 -0.00685 -0.00708 1.82117 A36 1.26591 0.01731 0.00000 0.04231 0.04219 1.30809 A37 1.80622 -0.00677 0.00000 -0.01467 -0.01434 1.79188 A38 2.08295 0.00170 0.00000 0.00649 0.00655 2.08949 A39 1.68185 -0.00228 0.00000 -0.00404 -0.00434 1.67751 A40 2.11691 0.00185 0.00000 0.00193 0.00175 2.11866 A41 1.77319 0.01156 0.00000 0.02616 0.02640 1.79959 A42 2.05726 -0.00518 0.00000 -0.01288 -0.01295 2.04430 A43 1.47008 -0.00268 0.00000 -0.00452 -0.00447 1.46561 A44 1.97888 0.00420 0.00000 0.00002 0.00006 1.97894 A45 1.90516 -0.00933 0.00000 -0.00948 -0.00959 1.89557 A46 1.88403 0.00374 0.00000 0.00085 0.00084 1.88487 A47 2.01257 -0.00002 0.00000 -0.00297 -0.00303 2.00953 A48 1.80630 -0.00191 0.00000 0.01422 0.01423 1.82052 A49 1.86695 0.00441 0.00000 -0.00099 -0.00101 1.86594 A50 2.05613 -0.01520 0.00000 -0.01512 -0.01543 2.04069 A51 2.04204 -0.00019 0.00000 -0.01990 -0.01981 2.02224 A52 1.63510 0.02373 0.00000 0.04934 0.04955 1.68465 A53 1.95585 0.00743 0.00000 0.01535 0.01500 1.97085 A54 1.89571 -0.00742 0.00000 -0.01728 -0.01699 1.87871 A55 1.82666 -0.00573 0.00000 -0.00640 -0.00614 1.82052 A56 1.58087 0.00299 0.00000 -0.00619 -0.00640 1.57447 A57 2.24440 -0.00270 0.00000 -0.00751 -0.00734 2.23706 D1 -0.00651 -0.00400 0.00000 -0.00353 -0.00354 -0.01005 D2 -2.27913 0.00462 0.00000 0.03231 0.03232 -2.24681 D3 2.79557 0.00127 0.00000 0.01260 0.01270 2.80827 D4 2.20793 -0.01076 0.00000 -0.04064 -0.04057 2.16737 D5 -0.06468 -0.00214 0.00000 -0.00481 -0.00471 -0.06939 D6 -1.27317 -0.00549 0.00000 -0.02451 -0.02432 -1.29749 D7 -2.76692 -0.00104 0.00000 -0.01953 -0.01955 -2.78647 D8 1.24365 0.00758 0.00000 0.01630 0.01631 1.25996 D9 0.03517 0.00423 0.00000 -0.00340 -0.00331 0.03186 D10 0.04796 0.00210 0.00000 0.00030 0.00032 0.04829 D11 -2.92351 -0.00615 0.00000 -0.02826 -0.02822 -2.95174 D12 -2.05536 0.01676 0.00000 0.04130 0.04085 -2.01451 D13 1.25634 0.00851 0.00000 0.01275 0.01230 1.26865 D14 2.85176 -0.00013 0.00000 0.01482 0.01485 2.86661 D15 -0.11972 -0.00839 0.00000 -0.01374 -0.01370 -0.13342 D16 1.00399 0.00221 0.00000 0.00648 0.00647 1.01046 D17 -1.12185 0.00273 0.00000 0.01311 0.01270 -1.10915 D18 3.07950 0.00492 0.00000 0.01912 0.01889 3.09839 D19 3.12962 -0.00656 0.00000 -0.02857 -0.02802 3.10159 D20 1.00377 -0.00604 0.00000 -0.02194 -0.02179 0.98198 D21 -1.07807 -0.00385 0.00000 -0.01593 -0.01560 -1.09367 D22 -1.19207 -0.00252 0.00000 -0.00711 -0.00689 -1.19896 D23 2.96527 -0.00201 0.00000 -0.00048 -0.00066 2.96462 D24 0.88343 0.00019 0.00000 0.00554 0.00554 0.88897 D25 -0.03739 0.00454 0.00000 0.00563 0.00563 -0.03176 D26 3.12849 -0.00112 0.00000 -0.00080 -0.00090 3.12759 D27 -1.76981 -0.00368 0.00000 0.00159 0.00172 -1.76809 D28 2.21161 0.00033 0.00000 -0.02359 -0.02310 2.18852 D29 -0.90570 -0.00533 0.00000 -0.03002 -0.02962 -0.93532 D30 -2.86918 0.00009 0.00000 -0.00901 -0.00910 -2.87829 D31 0.29669 -0.00558 0.00000 -0.01545 -0.01563 0.28106 D32 1.68158 -0.00813 0.00000 -0.01306 -0.01301 1.66857 D33 -0.78934 -0.00223 0.00000 -0.01370 -0.01334 -0.80267 D34 1.24643 0.00261 0.00000 0.00045 0.00094 1.24737 D35 -3.02311 0.00075 0.00000 -0.00478 -0.00455 -3.02766 D36 -2.98089 0.00192 0.00000 0.00900 0.00873 -2.97216 D37 -0.94512 0.00677 0.00000 0.02315 0.02301 -0.92212 D38 1.06853 0.00490 0.00000 0.01792 0.01752 1.08604 D39 1.33986 -0.00286 0.00000 -0.00635 -0.00631 1.33356 D40 -2.90756 0.00198 0.00000 0.00780 0.00797 -2.89959 D41 -0.89391 0.00011 0.00000 0.00257 0.00248 -0.89143 D42 1.70496 0.00260 0.00000 0.00000 0.00036 1.70532 D43 -1.81793 0.00864 0.00000 0.01944 0.01980 -1.79813 D44 0.06756 -0.00310 0.00000 -0.00548 -0.00543 0.06213 D45 -3.09614 0.00209 0.00000 0.00046 0.00057 -3.09557 D46 1.42057 0.01063 0.00000 0.02241 0.02257 1.44314 D47 0.20770 0.00193 0.00000 -0.00094 -0.00065 0.20706 D48 -1.62227 0.00158 0.00000 -0.00644 -0.00645 -1.62872 D49 2.49388 0.00410 0.00000 0.00162 0.00161 2.49549 D50 -0.07151 0.00082 0.00000 0.00330 0.00324 -0.06826 D51 2.91402 0.00916 0.00000 0.03120 0.03084 2.94486 D52 0.42698 -0.00529 0.00000 -0.04093 -0.04106 0.38592 D53 -2.62805 -0.00384 0.00000 -0.02939 -0.02948 -2.65753 D54 -3.11403 -0.00191 0.00000 -0.01550 -0.01562 -3.12964 D55 0.11412 -0.00047 0.00000 -0.00396 -0.00403 0.11009 D56 0.74255 0.01240 0.00000 0.04811 0.04785 0.79039 D57 -0.61863 -0.00627 0.00000 0.00174 0.00162 -0.61701 D58 1.25133 0.00648 0.00000 0.03205 0.03220 1.28352 D59 2.77149 0.00211 0.00000 0.02447 0.02446 2.79595 D60 -1.99084 0.00873 0.00000 0.02180 0.02156 -1.96928 D61 2.93117 -0.00994 0.00000 -0.02457 -0.02467 2.90650 D62 -1.48206 0.00281 0.00000 0.00575 0.00591 -1.47615 D63 0.03810 -0.00155 0.00000 -0.00184 -0.00182 0.03628 D64 -1.31814 -0.00481 0.00000 0.00430 0.00451 -1.31363 D65 0.04317 0.01607 0.00000 0.05877 0.05885 0.10202 D66 -3.06244 0.00150 0.00000 0.01373 0.01360 -3.04884 D67 1.73633 -0.00645 0.00000 -0.00780 -0.00770 1.72863 D68 3.09764 0.01443 0.00000 0.04667 0.04664 -3.13891 D69 -0.00797 -0.00014 0.00000 0.00163 0.00140 -0.00658 D70 1.24135 -0.00582 0.00000 -0.00643 -0.00655 1.23480 D71 -1.17048 0.00191 0.00000 0.01406 0.01372 -1.15676 D72 -3.06430 -0.00473 0.00000 -0.00143 -0.00154 -3.06585 D73 -0.29041 -0.01430 0.00000 -0.03859 -0.03839 -0.32880 D74 -2.70224 -0.00657 0.00000 -0.01810 -0.01812 -2.72036 D75 1.68712 -0.01321 0.00000 -0.03358 -0.03339 1.65373 D76 2.81452 0.00068 0.00000 0.00774 0.00759 2.82212 D77 0.40269 0.00841 0.00000 0.02823 0.02786 0.43056 D78 -1.49113 0.00178 0.00000 0.01274 0.01260 -1.47853 D79 -1.35467 -0.00165 0.00000 0.00005 0.00011 -1.35456 D80 0.91493 -0.00623 0.00000 -0.01210 -0.01206 0.90287 D81 2.93829 -0.00392 0.00000 -0.01783 -0.01783 2.92046 D82 0.34579 0.00340 0.00000 0.01268 0.01285 0.35864 D83 2.61538 -0.00118 0.00000 0.00053 0.00068 2.61606 D84 -1.64444 0.00113 0.00000 -0.00520 -0.00510 -1.64954 D85 -1.47268 -0.00176 0.00000 -0.00129 -0.00132 -1.47400 D86 0.79692 -0.00635 0.00000 -0.01344 -0.01349 0.78343 D87 2.82028 -0.00404 0.00000 -0.01916 -0.01927 2.80101 D88 -3.03588 -0.00374 0.00000 -0.00729 -0.00710 -3.04299 D89 -0.76629 -0.00832 0.00000 -0.01944 -0.01927 -0.78556 D90 1.25708 -0.00602 0.00000 -0.02517 -0.02505 1.23203 D91 -1.89719 -0.00033 0.00000 -0.00041 -0.00041 -1.89761 D92 0.22778 0.00374 0.00000 0.01192 0.01213 0.23991 D93 2.27538 -0.00212 0.00000 -0.00225 -0.00212 2.27326 D94 0.09913 0.00368 0.00000 0.00256 0.00260 0.10173 D95 2.54497 -0.00613 0.00000 -0.03023 -0.03043 2.51454 D96 -1.72881 -0.01342 0.00000 -0.03986 -0.03994 -1.76875 D97 -2.11513 0.01314 0.00000 0.01868 0.01881 -2.09633 D98 0.33071 0.00333 0.00000 -0.01411 -0.01423 0.31649 D99 2.34011 -0.00397 0.00000 -0.02373 -0.02373 2.31638 D100 2.13554 0.00903 0.00000 0.01217 0.01233 2.14787 D101 -1.70180 -0.00078 0.00000 -0.02062 -0.02071 -1.72251 D102 0.30760 -0.00807 0.00000 -0.03024 -0.03021 0.27739 D103 -1.06361 0.01048 0.00000 0.02274 0.02280 -1.04080 D104 1.18750 0.00797 0.00000 0.01188 0.01200 1.19950 D105 -3.09786 0.00850 0.00000 0.02716 0.02725 -3.07062 Item Value Threshold Converged? Maximum Force 0.055140 0.000015 NO RMS Force 0.009719 0.000010 NO Maximum Displacement 0.135511 0.000060 NO RMS Displacement 0.029384 0.000040 NO Predicted change in Energy=-3.624057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499425 0.574026 -0.004549 2 6 0 -1.469336 -0.307278 0.342356 3 6 0 -0.809767 -1.461200 1.026693 4 8 0 0.565593 -1.226156 1.019395 5 6 0 0.801360 0.036571 0.448714 6 8 0 -1.290248 -2.452499 1.504334 7 8 0 1.874795 0.568960 0.500015 8 6 0 -3.086157 0.340151 -1.925381 9 6 0 -2.020283 1.296429 -2.167556 10 6 0 -0.727326 0.868945 -2.235721 11 6 0 -2.783869 -0.852511 -1.329193 12 6 0 -1.456778 -1.532289 -1.632166 13 6 0 -0.380076 -0.561079 -2.196447 14 1 0 -0.584353 1.616775 -0.233892 15 1 0 -2.515449 -0.139316 0.429639 16 1 0 -3.550056 -1.453874 -0.843899 17 1 0 -4.106030 0.718861 -1.889207 18 1 0 -2.253812 2.357522 -2.200843 19 1 0 0.064355 1.608953 -2.330180 20 1 0 0.629048 -0.797200 -1.850655 21 1 0 -0.335629 -0.709368 -3.289146 22 1 0 -1.150391 -2.105144 -0.754558 23 1 0 -1.622544 -2.253574 -2.442195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355643 0.000000 3 C 2.302589 1.494953 0.000000 4 O 2.328815 2.333164 1.395319 0.000000 5 C 1.478630 2.299045 2.274447 1.405611 0.000000 6 O 3.473036 2.446271 1.200698 2.276670 3.418279 7 O 2.427247 3.460616 3.406730 2.281711 1.199304 8 C 3.230399 2.859354 4.140236 4.945735 4.565225 9 C 2.741072 3.029038 4.390113 4.817348 4.048923 10 C 2.262089 2.929259 4.009952 4.081282 3.199362 11 C 3.001396 2.195302 3.133334 4.107843 4.099426 12 C 2.828821 2.323693 2.737372 3.348802 3.448271 13 C 2.471260 2.774243 3.373942 3.417346 2.958015 14 H 1.071045 2.194820 3.333739 3.312908 2.209796 15 H 2.182139 1.063100 2.239018 3.319917 3.321525 16 H 3.758089 2.655424 3.317883 4.523525 4.777771 17 H 4.071918 3.603468 4.911261 5.836704 5.478492 18 H 3.329031 3.766221 5.204315 5.582269 4.662730 19 H 2.607198 3.628581 4.632335 4.416869 3.276860 20 H 2.561605 3.074498 3.284846 2.902622 2.451930 21 H 3.530227 3.825542 4.406418 4.432019 3.977532 22 H 2.857310 2.130087 1.924459 2.619948 3.137537 23 H 3.898569 3.400775 3.649883 4.222101 4.413325 6 7 8 9 10 6 O 0.000000 7 O 4.489472 0.000000 8 C 4.773587 5.526839 0.000000 9 C 5.298130 4.776691 1.452310 0.000000 10 C 5.033575 3.787516 2.437215 1.363498 0.000000 11 C 3.580467 5.202858 1.367208 2.429785 2.831002 12 C 3.272942 4.478931 2.499376 2.933568 2.581144 13 C 4.254605 3.692199 2.865060 2.478194 1.472104 14 H 4.480927 2.771993 3.278709 2.429727 2.141731 15 H 2.829647 4.447567 2.470165 3.008650 3.364242 16 H 3.408545 5.943649 2.145537 3.414152 3.911580 17 H 5.431599 6.442136 1.088518 2.182064 3.399741 18 H 6.147609 5.247761 2.199651 1.086998 2.132426 19 H 5.747507 3.516999 3.420446 2.114198 1.087793 20 H 4.204718 2.990640 3.886116 3.391557 2.182674 21 H 5.189147 4.569227 3.244495 2.849428 1.937576 22 H 2.289718 4.228065 3.331288 3.784702 3.349333 23 H 3.965486 5.371655 3.022692 3.582756 3.254869 11 12 13 14 15 11 C 0.000000 12 C 1.521533 0.000000 13 C 2.572019 1.555941 0.000000 14 H 3.483523 3.554280 2.938775 0.000000 15 H 1.916817 2.704108 3.410870 2.693189 0.000000 16 H 1.088205 2.238152 3.560231 4.312353 2.102468 17 H 2.128599 3.486012 3.951629 3.993561 2.939976 18 H 3.368240 4.011146 3.468305 2.684157 3.636220 19 H 3.895274 3.559280 2.219108 2.194381 4.162744 20 H 3.452967 2.222333 1.092546 3.148578 3.939596 21 H 3.139392 2.163275 1.103610 3.848036 4.348096 22 H 2.137182 1.091893 2.248681 3.800549 2.670241 23 H 2.133173 1.097214 2.113921 4.575375 3.676248 16 17 18 19 20 16 H 0.000000 17 H 2.474379 0.000000 18 H 4.248327 2.492597 0.000000 19 H 4.965270 4.287054 2.439464 0.000000 20 H 4.348527 4.972011 4.287865 2.517617 0.000000 21 H 4.106831 4.267973 3.777518 2.540514 1.734235 22 H 2.488076 4.242432 4.819198 4.213396 2.465471 23 H 2.628569 3.912655 4.660361 4.216313 2.746018 21 22 23 21 H 0.000000 22 H 3.006021 0.000000 23 H 2.181296 1.758715 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341641 -0.749119 -0.793683 2 6 0 0.232206 0.601170 -0.843796 3 6 0 1.462475 1.179158 -0.221501 4 8 0 2.251561 0.116277 0.219566 5 6 0 1.633660 -1.087990 -0.159491 6 8 0 1.784654 2.325760 -0.069242 7 8 0 2.194900 -2.144915 -0.080442 8 6 0 -2.613022 0.537031 -0.567264 9 6 0 -2.387814 -0.897532 -0.589901 10 6 0 -1.511911 -1.461120 0.290037 11 6 0 -1.659667 1.349112 -0.018721 12 6 0 -0.864364 0.870909 1.187046 13 6 0 -0.871801 -0.675606 1.357893 14 1 0 -0.166593 -1.490424 -1.376179 15 1 0 -0.403926 1.191030 -1.458274 16 1 0 -1.617957 2.411393 -0.251123 17 1 0 -3.328230 0.947386 -1.277867 18 1 0 -2.850733 -1.497337 -1.369326 19 1 0 -1.290443 -2.522396 0.200939 20 1 0 0.076375 -1.066695 1.734281 21 1 0 -1.601316 -0.921247 2.148731 22 1 0 0.126145 1.329282 1.155172 23 1 0 -1.360664 1.245961 2.090872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2990798 0.8252624 0.6109802 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.9616939454 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.001615 0.005826 -0.003262 Ang= 0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.598729318 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004303645 0.020370881 0.029366982 2 6 0.004850158 0.017459782 0.054467686 3 6 0.001267683 0.009334653 0.003281720 4 8 0.001541463 -0.002714719 -0.002971161 5 6 -0.005665984 0.003327558 0.012862139 6 8 0.000135162 0.000688091 0.002888827 7 8 0.002590629 -0.003414267 -0.005288042 8 6 0.001664614 0.015165731 0.014384251 9 6 -0.006834577 -0.015392757 -0.024325763 10 6 -0.009845430 0.026485516 0.019423976 11 6 0.002490808 -0.008227448 -0.036801188 12 6 -0.002882452 -0.014899106 -0.023794974 13 6 0.002625463 -0.022179187 -0.046044662 14 1 0.002015602 0.001542134 0.013817817 15 1 -0.000911290 0.006384375 0.020390998 16 1 -0.000451995 -0.001950920 -0.003686217 17 1 0.000097731 0.000073630 0.001787792 18 1 -0.001394631 -0.000759416 -0.005458321 19 1 0.002023467 -0.002638856 -0.002912024 20 1 -0.000688649 0.003362070 0.001037296 21 1 0.003875565 -0.018103173 -0.001113945 22 1 0.003118162 -0.008890152 -0.022631994 23 1 -0.003925146 -0.005024420 0.001318808 ------------------------------------------------------------------- Cartesian Forces: Max 0.054467686 RMS 0.014261990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040708417 RMS 0.007066221 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02960 0.00257 0.00629 0.00786 0.00941 Eigenvalues --- 0.01162 0.01266 0.01406 0.01472 0.01676 Eigenvalues --- 0.01805 0.01855 0.01931 0.02287 0.02787 Eigenvalues --- 0.02896 0.03000 0.03610 0.03704 0.03913 Eigenvalues --- 0.04122 0.04590 0.04822 0.05113 0.05509 Eigenvalues --- 0.05967 0.06018 0.07375 0.08184 0.09414 Eigenvalues --- 0.09816 0.10071 0.10645 0.11183 0.11686 Eigenvalues --- 0.12858 0.13597 0.15571 0.16554 0.18270 Eigenvalues --- 0.18784 0.20946 0.22939 0.23426 0.26045 Eigenvalues --- 0.27191 0.28978 0.30273 0.31248 0.32309 Eigenvalues --- 0.33173 0.33292 0.34180 0.34514 0.35028 Eigenvalues --- 0.35285 0.35668 0.36225 0.36593 0.37685 Eigenvalues --- 0.41575 0.92644 0.937761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D8 D6 A56 1 0.43049 0.34718 -0.23879 0.21684 0.19555 A6 D7 A12 D14 D32 1 -0.18942 -0.18146 -0.15345 0.15221 -0.15168 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03838 -0.07870 0.00118 -0.02960 2 R2 0.00108 -0.00911 0.00018 0.00257 3 R3 -0.04449 0.43049 0.00205 0.00629 4 R4 -0.00157 -0.01974 0.00178 0.00786 5 R5 0.00347 0.00411 0.00076 0.00941 6 R6 -0.05846 0.34718 0.00356 0.01162 7 R7 -0.00411 0.01676 -0.00201 0.01266 8 R8 0.00020 -0.00830 0.00197 0.01406 9 R9 0.00088 -0.00068 0.00373 0.01472 10 R10 0.40433 0.03886 0.00681 0.01676 11 R11 0.00380 0.00641 0.00786 0.01805 12 R12 0.00045 0.00064 -0.00415 0.01855 13 R13 -0.05729 0.10768 0.00569 0.01931 14 R14 0.03401 -0.05633 -0.01455 0.02287 15 R15 0.00005 0.00004 0.01471 0.02787 16 R16 0.03128 -0.07538 0.00820 0.02896 17 R17 -0.00042 -0.00104 0.00549 0.03000 18 R18 0.07255 -0.01024 -0.00663 0.03610 19 R19 0.00071 0.00238 0.00509 0.03704 20 R20 0.01039 -0.02014 0.00041 0.03913 21 R21 0.28262 -0.00459 -0.00217 0.04122 22 R22 0.00084 0.00239 0.00482 0.04590 23 R23 0.00781 0.01024 -0.01612 0.04822 24 R24 -0.00356 0.01601 -0.01017 0.05113 25 R25 -0.00009 -0.00128 0.03463 0.05509 26 R26 -0.00121 -0.00098 0.00511 0.05967 27 R27 -0.00149 0.00531 0.00502 0.06018 28 A1 -0.00435 0.01588 0.01842 0.07375 29 A2 0.01400 -0.02715 -0.00120 0.08184 30 A3 -0.02532 0.00866 0.01788 0.09414 31 A4 -0.03456 0.07407 -0.04025 0.09816 32 A5 -0.01868 0.03229 0.03291 0.10071 33 A6 0.13917 -0.18942 -0.00228 0.10645 34 A7 -0.00758 0.00582 -0.01018 0.11183 35 A8 -0.02690 0.00474 -0.01832 0.11686 36 A9 -0.02105 0.02182 -0.00484 0.12858 37 A10 -0.01688 0.03732 0.01801 0.13597 38 A11 -0.01288 0.01101 -0.00432 0.15571 39 A12 0.16613 -0.15345 -0.00404 0.16554 40 A13 0.00501 -0.00192 -0.01204 0.18270 41 A14 -0.00118 -0.00267 0.01615 0.18784 42 A15 0.04777 -0.07715 -0.01260 0.20946 43 A16 -0.00389 0.00448 0.00135 0.22939 44 A17 -0.04840 0.04661 -0.00178 0.23426 45 A18 -0.00611 0.02379 -0.01296 0.26045 46 A19 0.00302 -0.01349 -0.01140 0.27191 47 A20 0.00301 -0.00586 0.00209 0.28978 48 A21 -0.00164 0.00493 -0.01056 0.30273 49 A22 -0.00406 0.00274 0.00492 0.31248 50 A23 0.00625 0.02308 0.00527 0.32309 51 A24 0.01772 -0.01390 -0.00409 0.33173 52 A25 -0.00031 -0.00061 0.00886 0.33292 53 A26 0.00263 -0.00644 0.00178 0.34180 54 A27 -0.00618 -0.01095 -0.00947 0.34514 55 A28 -0.00304 0.01978 -0.00048 0.35028 56 A29 0.03239 0.01729 0.00173 0.35285 57 A30 0.10665 -0.13364 0.00706 0.35668 58 A31 -0.02056 -0.01538 0.00097 0.36225 59 A32 -0.01007 0.00935 -0.02208 0.36593 60 A33 -0.00648 -0.00088 0.03017 0.37685 61 A34 0.01545 -0.00724 0.01144 0.41575 62 A35 -0.00513 0.01636 -0.00033 0.92644 63 A36 0.13634 -0.11087 0.00091 0.93776 64 A37 0.00096 0.00346 0.000001000.00000 65 A38 -0.01599 0.01311 0.000001000.00000 66 A39 -0.01779 0.03101 0.000001000.00000 67 A40 -0.00799 -0.00630 0.000001000.00000 68 A41 0.14444 -0.15112 0.000001000.00000 69 A42 -0.00941 0.01667 0.000001000.00000 70 A43 0.00114 0.02880 0.000001000.00000 71 A44 0.00194 0.00753 0.000001000.00000 72 A45 -0.02721 0.04776 0.000001000.00000 73 A46 0.02167 -0.04047 0.000001000.00000 74 A47 -0.00571 0.00002 0.000001000.00000 75 A48 0.01632 -0.00640 0.000001000.00000 76 A49 -0.00264 -0.01722 0.000001000.00000 77 A50 -0.03591 0.02612 0.000001000.00000 78 A51 -0.03406 0.02110 0.000001000.00000 79 A52 0.08966 -0.04504 0.000001000.00000 80 A53 0.00765 -0.00097 0.000001000.00000 81 A54 -0.00310 -0.00827 0.000001000.00000 82 A55 -0.00219 -0.00975 0.000001000.00000 83 A56 -0.17315 0.19555 0.000001000.00000 84 A57 -0.10828 0.07909 0.000001000.00000 85 D1 -0.00190 0.00202 0.000001000.00000 86 D2 0.04635 -0.05530 0.000001000.00000 87 D3 -0.14560 0.13548 0.000001000.00000 88 D4 -0.03733 0.08339 0.000001000.00000 89 D5 0.01092 0.02606 0.000001000.00000 90 D6 -0.18104 0.21684 0.000001000.00000 91 D7 0.15110 -0.18146 0.000001000.00000 92 D8 0.19936 -0.23879 0.000001000.00000 93 D9 0.00740 -0.04801 0.000001000.00000 94 D10 0.00847 -0.00487 0.000001000.00000 95 D11 0.03055 -0.01954 0.000001000.00000 96 D12 0.01572 -0.02888 0.000001000.00000 97 D13 0.03780 -0.04355 0.000001000.00000 98 D14 -0.12899 0.15221 0.000001000.00000 99 D15 -0.10691 0.13754 0.000001000.00000 100 D16 -0.01224 -0.02234 0.000001000.00000 101 D17 0.00385 -0.03010 0.000001000.00000 102 D18 -0.01670 -0.02279 0.000001000.00000 103 D19 -0.02826 0.02234 0.000001000.00000 104 D20 -0.01216 0.01458 0.000001000.00000 105 D21 -0.03271 0.02189 0.000001000.00000 106 D22 0.00885 -0.02555 0.000001000.00000 107 D23 0.02494 -0.03331 0.000001000.00000 108 D24 0.00439 -0.02600 0.000001000.00000 109 D25 -0.00540 0.00123 0.000001000.00000 110 D26 -0.00115 0.00842 0.000001000.00000 111 D27 0.03396 -0.02736 0.000001000.00000 112 D28 -0.06024 0.04042 0.000001000.00000 113 D29 -0.05599 0.04760 0.000001000.00000 114 D30 0.12769 -0.12309 0.000001000.00000 115 D31 0.13193 -0.11590 0.000001000.00000 116 D32 0.16704 -0.15168 0.000001000.00000 117 D33 -0.03589 0.00715 0.000001000.00000 118 D34 -0.03150 0.00162 0.000001000.00000 119 D35 -0.02481 0.00476 0.000001000.00000 120 D36 0.01174 -0.03620 0.000001000.00000 121 D37 0.01612 -0.04173 0.000001000.00000 122 D38 0.02282 -0.03858 0.000001000.00000 123 D39 -0.02402 0.00674 0.000001000.00000 124 D40 -0.01964 0.00121 0.000001000.00000 125 D41 -0.01294 0.00435 0.000001000.00000 126 D42 0.09385 -0.11504 0.000001000.00000 127 D43 -0.06648 0.03392 0.000001000.00000 128 D44 0.01096 -0.00511 0.000001000.00000 129 D45 0.00714 -0.01171 0.000001000.00000 130 D46 0.04917 -0.07453 0.000001000.00000 131 D47 -0.01556 -0.02185 0.000001000.00000 132 D48 -0.03857 0.00264 0.000001000.00000 133 D49 -0.02400 -0.01740 0.000001000.00000 134 D50 -0.01216 0.00658 0.000001000.00000 135 D51 -0.03201 0.02018 0.000001000.00000 136 D52 -0.11995 0.01987 0.000001000.00000 137 D53 -0.04363 -0.00884 0.000001000.00000 138 D54 -0.05255 0.04406 0.000001000.00000 139 D55 0.02377 0.01535 0.000001000.00000 140 D56 0.08808 -0.00493 0.000001000.00000 141 D57 -0.06513 0.11311 0.000001000.00000 142 D58 0.09075 -0.04314 0.000001000.00000 143 D59 0.08075 0.00896 0.000001000.00000 144 D60 0.01530 -0.02690 0.000001000.00000 145 D61 -0.13791 0.09113 0.000001000.00000 146 D62 0.01796 -0.06512 0.000001000.00000 147 D63 0.00797 -0.01301 0.000001000.00000 148 D64 0.07797 0.00760 0.000001000.00000 149 D65 0.22343 -0.13911 0.000001000.00000 150 D66 0.08439 0.01565 0.000001000.00000 151 D67 0.00055 0.03488 0.000001000.00000 152 D68 0.14601 -0.11182 0.000001000.00000 153 D69 0.00697 0.04293 0.000001000.00000 154 D70 -0.03371 0.06557 0.000001000.00000 155 D71 0.04161 0.00768 0.000001000.00000 156 D72 0.00437 0.03770 0.000001000.00000 157 D73 -0.14039 0.12972 0.000001000.00000 158 D74 -0.06507 0.07184 0.000001000.00000 159 D75 -0.10231 0.10185 0.000001000.00000 160 D76 -0.00033 -0.02609 0.000001000.00000 161 D77 0.07499 -0.08397 0.000001000.00000 162 D78 0.03775 -0.05396 0.000001000.00000 163 D79 0.05473 -0.06829 0.000001000.00000 164 D80 0.02585 -0.02243 0.000001000.00000 165 D81 0.02001 -0.03920 0.000001000.00000 166 D82 0.12514 -0.11135 0.000001000.00000 167 D83 0.09626 -0.06549 0.000001000.00000 168 D84 0.09042 -0.08226 0.000001000.00000 169 D85 0.05871 -0.05553 0.000001000.00000 170 D86 0.02983 -0.00967 0.000001000.00000 171 D87 0.02399 -0.02644 0.000001000.00000 172 D88 -0.01436 -0.01506 0.000001000.00000 173 D89 -0.04324 0.03080 0.000001000.00000 174 D90 -0.04908 0.01402 0.000001000.00000 175 D91 -0.01889 0.00227 0.000001000.00000 176 D92 -0.00226 -0.01470 0.000001000.00000 177 D93 -0.01195 0.00867 0.000001000.00000 178 D94 -0.03636 -0.00089 0.000001000.00000 179 D95 -0.12617 0.06407 0.000001000.00000 180 D96 -0.12656 0.04665 0.000001000.00000 181 D97 0.00524 -0.07491 0.000001000.00000 182 D98 -0.08457 -0.00995 0.000001000.00000 183 D99 -0.08496 -0.02737 0.000001000.00000 184 D100 0.00077 -0.04968 0.000001000.00000 185 D101 -0.08904 0.01528 0.000001000.00000 186 D102 -0.08943 -0.00214 0.000001000.00000 187 D103 0.09679 -0.07867 0.000001000.00000 188 D104 0.07133 -0.02707 0.000001000.00000 189 D105 0.08659 -0.04641 0.000001000.00000 RFO step: Lambda0=4.708876671D-05 Lambda=-5.83960575D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.03003794 RMS(Int)= 0.00046579 Iteration 2 RMS(Cart)= 0.00043566 RMS(Int)= 0.00023778 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00023778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56179 0.00344 0.00000 0.00379 0.00475 2.56655 R2 2.79421 -0.00064 0.00000 0.00351 0.00367 2.79788 R3 4.27473 0.04071 0.00000 0.11890 0.11899 4.39372 R4 2.02398 -0.00162 0.00000 0.00401 0.00401 2.02799 R5 2.82505 -0.00512 0.00000 -0.00890 -0.00867 2.81639 R6 4.14852 0.02729 0.00000 0.11572 0.11593 4.26445 R7 2.00897 -0.00132 0.00000 0.00296 0.00274 2.01171 R8 2.63677 0.00161 0.00000 0.00095 0.00061 2.63738 R9 2.26899 0.00053 0.00000 0.00052 0.00052 2.26951 R10 3.63670 0.03595 0.00000 0.14039 0.14028 3.77698 R11 2.65622 0.00128 0.00000 -0.00404 -0.00434 2.65188 R12 2.26636 0.00058 0.00000 0.00053 0.00053 2.26689 R13 2.74447 -0.00986 0.00000 -0.01752 -0.01793 2.72654 R14 2.58365 0.00135 0.00000 0.00144 0.00115 2.58480 R15 2.05700 -0.00001 0.00000 0.00000 0.00000 2.05700 R16 2.57664 0.00031 0.00000 -0.00298 -0.00313 2.57351 R17 2.05413 -0.00027 0.00000 0.00056 0.00056 2.05469 R18 2.78187 0.03113 0.00000 0.03395 0.03380 2.81567 R19 2.05563 -0.00007 0.00000 -0.00082 -0.00082 2.05481 R20 2.87528 0.00891 0.00000 0.00287 0.00273 2.87801 R21 3.62226 0.02846 0.00000 0.15298 0.15335 3.77561 R22 2.05641 -0.00025 0.00000 -0.00015 -0.00015 2.05626 R23 2.94030 -0.00244 0.00000 0.00426 0.00414 2.94444 R24 2.06338 0.00414 0.00000 -0.00026 -0.00041 2.06297 R25 2.07343 0.00292 0.00000 0.00019 0.00019 2.07362 R26 2.06461 -0.00104 0.00000 0.00066 0.00066 2.06527 R27 2.08552 0.00369 0.00000 -0.00227 -0.00227 2.08325 A1 1.89090 -0.00010 0.00000 -0.00510 -0.00543 1.88547 A2 1.83908 -0.00760 0.00000 -0.01547 -0.01561 1.82347 A3 2.25362 0.00054 0.00000 0.00388 0.00388 2.25750 A4 2.02458 -0.00134 0.00000 -0.02841 -0.02897 1.99561 A5 2.08206 -0.00089 0.00000 0.00224 0.00257 2.08463 A6 1.21736 0.01052 0.00000 0.04208 0.04212 1.25949 A7 1.87893 0.00093 0.00000 0.00285 0.00256 1.88148 A8 1.97690 0.00034 0.00000 -0.00912 -0.00895 1.96794 A9 2.24251 -0.00028 0.00000 0.00141 0.00134 2.24385 A10 2.00538 -0.00640 0.00000 -0.03146 -0.03190 1.97348 A11 2.11591 0.00057 0.00000 0.00116 0.00139 2.11730 A12 1.06161 0.00228 0.00000 0.02576 0.02562 1.08723 A13 1.87808 -0.00021 0.00000 0.00148 0.00177 1.87985 A14 2.26896 0.00071 0.00000 0.00142 0.00130 2.27026 A15 1.32481 0.00875 0.00000 0.03317 0.03336 1.35817 A16 2.13601 -0.00044 0.00000 -0.00281 -0.00299 2.13302 A17 1.79876 0.00285 0.00000 -0.00433 -0.00463 1.79412 A18 1.59191 -0.00678 0.00000 -0.02033 -0.02032 1.57159 A19 1.89524 0.00102 0.00000 -0.00079 -0.00085 1.89440 A20 1.87909 -0.00155 0.00000 0.00199 0.00234 1.88143 A21 2.26419 0.00279 0.00000 0.00322 0.00289 2.26708 A22 2.13123 -0.00046 0.00000 -0.00182 -0.00219 2.12904 A23 2.07697 0.00088 0.00000 -0.00032 -0.00092 2.07605 A24 2.05340 0.00050 0.00000 0.00567 0.00578 2.05918 A25 2.08997 -0.00028 0.00000 0.00282 0.00302 2.09299 A26 2.09191 0.00254 0.00000 0.00880 0.00853 2.10044 A27 2.08311 -0.00225 0.00000 -0.00679 -0.00670 2.07641 A28 2.10394 -0.00042 0.00000 -0.00336 -0.00329 2.10064 A29 1.65801 -0.00232 0.00000 -0.00258 -0.00250 1.65551 A30 1.39314 0.01431 0.00000 0.05436 0.05445 1.44759 A31 1.67199 -0.00298 0.00000 -0.01018 -0.00987 1.66212 A32 2.12575 -0.00036 0.00000 -0.00492 -0.00538 2.12037 A33 2.07281 0.00252 0.00000 0.01224 0.01188 2.08469 A34 2.08458 -0.00225 0.00000 -0.00773 -0.00804 2.07654 A35 1.82117 -0.00292 0.00000 -0.01576 -0.01601 1.80516 A36 1.30809 0.01264 0.00000 0.04643 0.04635 1.35445 A37 1.79188 -0.00464 0.00000 -0.01394 -0.01368 1.77820 A38 2.08949 0.00111 0.00000 0.00568 0.00585 2.09535 A39 1.67751 -0.00219 0.00000 -0.01255 -0.01283 1.66469 A40 2.11866 0.00135 0.00000 0.00195 0.00168 2.12034 A41 1.79959 0.00847 0.00000 0.03097 0.03122 1.83081 A42 2.04430 -0.00366 0.00000 -0.01116 -0.01116 2.03314 A43 1.46561 -0.00177 0.00000 -0.00529 -0.00524 1.46037 A44 1.97894 0.00265 0.00000 0.00041 0.00038 1.97932 A45 1.89557 -0.00624 0.00000 -0.00910 -0.00926 1.88631 A46 1.88487 0.00237 0.00000 0.00227 0.00231 1.88718 A47 2.00953 -0.00015 0.00000 -0.00378 -0.00373 2.00580 A48 1.82052 -0.00071 0.00000 0.01256 0.01251 1.83303 A49 1.86594 0.00273 0.00000 -0.00096 -0.00095 1.86499 A50 2.04069 -0.01002 0.00000 -0.01509 -0.01553 2.02517 A51 2.02224 -0.00081 0.00000 -0.01965 -0.01971 2.00253 A52 1.68465 0.01669 0.00000 0.04958 0.04979 1.73444 A53 1.97085 0.00430 0.00000 0.00606 0.00557 1.97643 A54 1.87871 -0.00435 0.00000 -0.00915 -0.00893 1.86978 A55 1.82052 -0.00360 0.00000 -0.00183 -0.00161 1.81891 A56 1.57447 0.00173 0.00000 -0.01116 -0.01136 1.56312 A57 2.23706 -0.00167 0.00000 -0.00844 -0.00840 2.22866 D1 -0.01005 -0.00266 0.00000 -0.00438 -0.00436 -0.01441 D2 -2.24681 0.00477 0.00000 0.04158 0.04164 -2.20517 D3 2.80827 0.00164 0.00000 0.01442 0.01457 2.82284 D4 2.16737 -0.00884 0.00000 -0.05040 -0.05040 2.11697 D5 -0.06939 -0.00140 0.00000 -0.00445 -0.00440 -0.07378 D6 -1.29749 -0.00453 0.00000 -0.03160 -0.03147 -1.32896 D7 -2.78647 -0.00105 0.00000 -0.00764 -0.00766 -2.79413 D8 1.25996 0.00638 0.00000 0.03832 0.03834 1.29830 D9 0.03186 0.00325 0.00000 0.01117 0.01127 0.04313 D10 0.04829 0.00127 0.00000 -0.00014 -0.00012 0.04816 D11 -2.95174 -0.00497 0.00000 -0.02750 -0.02739 -2.97912 D12 -2.01451 0.01194 0.00000 0.04154 0.04097 -1.97354 D13 1.26865 0.00570 0.00000 0.01417 0.01371 1.28235 D14 2.86661 0.00017 0.00000 0.00335 0.00334 2.86995 D15 -0.13342 -0.00606 0.00000 -0.02401 -0.02392 -0.15734 D16 1.01046 0.00209 0.00000 0.01022 0.01020 1.02066 D17 -1.10915 0.00219 0.00000 0.01521 0.01486 -1.09429 D18 3.09839 0.00379 0.00000 0.02063 0.02035 3.11874 D19 3.10159 -0.00431 0.00000 -0.02429 -0.02352 3.07807 D20 0.98198 -0.00421 0.00000 -0.01930 -0.01886 0.96312 D21 -1.09367 -0.00261 0.00000 -0.01388 -0.01338 -1.10704 D22 -1.19896 -0.00115 0.00000 -0.00076 -0.00065 -1.19961 D23 2.96462 -0.00105 0.00000 0.00423 0.00401 2.96862 D24 0.88897 0.00055 0.00000 0.00965 0.00949 0.89847 D25 -0.03176 0.00315 0.00000 0.00758 0.00754 -0.02422 D26 3.12759 -0.00069 0.00000 0.00178 0.00162 3.12921 D27 -1.76809 -0.00239 0.00000 0.00323 0.00334 -1.76475 D28 2.18852 -0.00044 0.00000 -0.02590 -0.02527 2.16325 D29 -0.93532 -0.00427 0.00000 -0.03170 -0.03118 -0.96650 D30 -2.87829 -0.00058 0.00000 -0.00961 -0.00971 -2.88800 D31 0.28106 -0.00442 0.00000 -0.01541 -0.01562 0.26544 D32 1.66857 -0.00612 0.00000 -0.01396 -0.01391 1.65466 D33 -0.80267 -0.00188 0.00000 -0.01648 -0.01601 -0.81869 D34 1.24737 0.00165 0.00000 -0.00097 -0.00062 1.24675 D35 -3.02766 0.00028 0.00000 -0.00424 -0.00404 -3.03170 D36 -2.97216 0.00190 0.00000 0.01371 0.01343 -2.95873 D37 -0.92212 0.00543 0.00000 0.02922 0.02882 -0.89329 D38 1.08604 0.00405 0.00000 0.02594 0.02540 1.11144 D39 1.33356 -0.00198 0.00000 -0.00731 -0.00712 1.32643 D40 -2.89959 0.00155 0.00000 0.00820 0.00827 -2.89132 D41 -0.89143 0.00017 0.00000 0.00492 0.00485 -0.88658 D42 1.70532 0.00225 0.00000 0.00571 0.00600 1.71132 D43 -1.79813 0.00710 0.00000 0.02703 0.02736 -1.77077 D44 0.06213 -0.00226 0.00000 -0.00760 -0.00753 0.05459 D45 -3.09557 0.00123 0.00000 -0.00229 -0.00214 -3.09771 D46 1.44314 0.00780 0.00000 0.02673 0.02698 1.47012 D47 0.20706 0.00129 0.00000 0.00096 0.00131 0.20837 D48 -1.62872 0.00057 0.00000 -0.00715 -0.00716 -1.63588 D49 2.49549 0.00250 0.00000 0.00251 0.00245 2.49794 D50 -0.06826 0.00074 0.00000 0.00500 0.00493 -0.06334 D51 2.94486 0.00673 0.00000 0.03029 0.03004 2.97490 D52 0.38592 -0.00505 0.00000 -0.04437 -0.04455 0.34137 D53 -2.65753 -0.00353 0.00000 -0.02858 -0.02865 -2.68618 D54 -3.12964 -0.00196 0.00000 -0.02044 -0.02062 3.13292 D55 0.11009 -0.00044 0.00000 -0.00465 -0.00472 0.10537 D56 0.79039 0.00983 0.00000 0.05246 0.05213 0.84252 D57 -0.61701 -0.00349 0.00000 0.00597 0.00584 -0.61117 D58 1.28352 0.00556 0.00000 0.03661 0.03669 1.32022 D59 2.79595 0.00225 0.00000 0.02295 0.02287 2.81883 D60 -1.96928 0.00650 0.00000 0.02742 0.02715 -1.94213 D61 2.90650 -0.00682 0.00000 -0.01907 -0.01914 2.88736 D62 -1.47615 0.00222 0.00000 0.01157 0.01172 -1.46443 D63 0.03628 -0.00109 0.00000 -0.00209 -0.00210 0.03417 D64 -1.31363 -0.00289 0.00000 0.00223 0.00241 -1.31122 D65 0.10202 0.01252 0.00000 0.06465 0.06480 0.16682 D66 -3.04884 0.00143 0.00000 0.01326 0.01319 -3.03565 D67 1.72863 -0.00453 0.00000 -0.01394 -0.01389 1.71474 D68 -3.13891 0.01088 0.00000 0.04849 0.04850 -3.09041 D69 -0.00658 -0.00021 0.00000 -0.00290 -0.00311 -0.00969 D70 1.23480 -0.00468 0.00000 -0.01595 -0.01595 1.21885 D71 -1.15676 0.00169 0.00000 0.01767 0.01736 -1.13940 D72 -3.06585 -0.00318 0.00000 -0.00197 -0.00204 -3.06789 D73 -0.32880 -0.01087 0.00000 -0.04756 -0.04727 -0.37607 D74 -2.72036 -0.00449 0.00000 -0.01394 -0.01397 -2.73433 D75 1.65373 -0.00937 0.00000 -0.03358 -0.03337 1.62037 D76 2.82212 0.00027 0.00000 0.00407 0.00400 2.82612 D77 0.43056 0.00665 0.00000 0.03768 0.03731 0.46786 D78 -1.47853 0.00178 0.00000 0.01804 0.01791 -1.46063 D79 -1.35456 -0.00097 0.00000 0.00131 0.00125 -1.35331 D80 0.90287 -0.00429 0.00000 -0.01106 -0.01108 0.89178 D81 2.92046 -0.00307 0.00000 -0.01574 -0.01580 2.90466 D82 0.35864 0.00222 0.00000 0.00681 0.00692 0.36555 D83 2.61606 -0.00110 0.00000 -0.00555 -0.00542 2.61064 D84 -1.64954 0.00012 0.00000 -0.01023 -0.01013 -1.65967 D85 -1.47400 -0.00109 0.00000 -0.00038 -0.00050 -1.47450 D86 0.78343 -0.00441 0.00000 -0.01275 -0.01284 0.77059 D87 2.80101 -0.00319 0.00000 -0.01742 -0.01755 2.78346 D88 -3.04299 -0.00255 0.00000 -0.00758 -0.00748 -3.05047 D89 -0.78556 -0.00587 0.00000 -0.01995 -0.01982 -0.80538 D90 1.23203 -0.00465 0.00000 -0.02462 -0.02453 1.20749 D91 -1.89761 0.00009 0.00000 0.00271 0.00272 -1.89488 D92 0.23991 0.00285 0.00000 0.01294 0.01309 0.25300 D93 2.27326 -0.00129 0.00000 0.00033 0.00046 2.27372 D94 0.10173 0.00296 0.00000 0.01113 0.01108 0.11280 D95 2.51454 -0.00513 0.00000 -0.03187 -0.03205 2.48250 D96 -1.76875 -0.00982 0.00000 -0.03639 -0.03646 -1.80521 D97 -2.09633 0.00951 0.00000 0.02690 0.02694 -2.06939 D98 0.31649 0.00142 0.00000 -0.01611 -0.01618 0.30031 D99 2.31638 -0.00327 0.00000 -0.02062 -0.02059 2.29578 D100 2.14787 0.00672 0.00000 0.02182 0.02187 2.16974 D101 -1.72251 -0.00137 0.00000 -0.02118 -0.02125 -1.74375 D102 0.27739 -0.00606 0.00000 -0.02570 -0.02566 0.25172 D103 -1.04080 0.00747 0.00000 0.02446 0.02455 -1.01625 D104 1.19950 0.00557 0.00000 0.01411 0.01423 1.21373 D105 -3.07062 0.00641 0.00000 0.02691 0.02699 -3.04363 Item Value Threshold Converged? Maximum Force 0.040708 0.000015 NO RMS Force 0.007066 0.000010 NO Maximum Displacement 0.161435 0.000060 NO RMS Displacement 0.030102 0.000040 NO Predicted change in Energy=-2.772654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502765 0.611865 0.060442 2 6 0 -1.469445 -0.279516 0.400391 3 6 0 -0.805459 -1.448438 1.043773 4 8 0 0.570319 -1.214066 1.033074 5 6 0 0.801960 0.058573 0.488998 6 8 0 -1.280399 -2.451868 1.501921 7 8 0 1.884180 0.575182 0.519248 8 6 0 -3.083996 0.345169 -1.923393 9 6 0 -2.021338 1.285776 -2.183681 10 6 0 -0.727655 0.864066 -2.239930 11 6 0 -2.777983 -0.856152 -1.345371 12 6 0 -1.463893 -1.550159 -1.678509 13 6 0 -0.381098 -0.585039 -2.247606 14 1 0 -0.587786 1.661063 -0.148464 15 1 0 -2.517656 -0.118519 0.493105 16 1 0 -3.539781 -1.465128 -0.862852 17 1 0 -4.102982 0.725345 -1.878586 18 1 0 -2.255895 2.346584 -2.226978 19 1 0 0.069664 1.596913 -2.337756 20 1 0 0.628523 -0.815652 -1.898466 21 1 0 -0.336107 -0.753178 -3.336190 22 1 0 -1.153530 -2.125554 -0.804234 23 1 0 -1.653257 -2.271562 -2.483378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358159 0.000000 3 C 2.302914 1.490368 0.000000 4 O 2.330568 2.331160 1.395639 0.000000 5 C 1.480574 2.298137 2.272147 1.403312 0.000000 6 O 3.474052 2.442995 1.200975 2.275331 3.415340 7 O 2.430917 3.462865 3.406512 2.278521 1.199584 8 C 3.266417 2.897754 4.148834 4.952365 4.582839 9 C 2.792187 3.071181 4.401222 4.828397 4.076795 10 C 2.325057 2.971418 4.017018 4.088511 3.230416 11 C 3.050901 2.256649 3.154308 4.122648 4.125241 12 C 2.936335 2.436470 2.802624 3.406414 3.524229 13 C 2.602780 2.879189 3.429099 3.473288 3.050060 14 H 1.073167 2.201002 3.337335 3.317168 2.214887 15 H 2.186423 1.064549 2.236860 3.320750 3.324339 16 H 3.793394 2.699583 3.333468 4.533264 4.795818 17 H 4.090754 3.624776 4.913163 5.837706 5.487120 18 H 3.363779 3.797101 5.215724 5.594073 4.686363 19 H 2.655061 3.658865 4.634085 4.417550 3.300498 20 H 2.674871 3.158109 3.333691 2.959062 2.548398 21 H 3.664454 3.933299 4.459568 4.486032 4.072615 22 H 2.943573 2.226831 1.998692 2.679210 3.204184 23 H 4.013576 3.509723 3.719823 4.292786 4.504734 6 7 8 9 10 6 O 0.000000 7 O 4.488123 0.000000 8 C 4.775893 5.540954 0.000000 9 C 5.301193 4.802484 1.442821 0.000000 10 C 5.030149 3.810276 2.433473 1.361844 0.000000 11 C 3.591119 5.221234 1.367818 2.421391 2.821919 12 C 3.310873 4.533962 2.505388 2.934020 2.585677 13 C 4.284011 3.759400 2.876813 2.488860 1.489989 14 H 4.485497 2.781293 3.333619 2.517543 2.242543 15 H 2.827196 4.456240 2.524917 3.063260 3.411606 16 H 3.416228 5.957552 2.147012 3.408479 3.902504 17 H 5.430422 6.451222 1.088519 2.177247 3.397446 18 H 6.154789 5.274452 2.187139 1.087292 2.129212 19 H 5.740943 3.535375 3.418205 2.119631 1.087360 20 H 4.228927 3.058830 3.889848 3.393982 2.185696 21 H 5.213881 4.643126 3.279216 2.885415 1.992631 22 H 2.332579 4.274724 3.329217 3.780627 3.343714 23 H 4.006762 5.443636 3.034448 3.588866 3.278440 11 12 13 14 15 11 C 0.000000 12 C 1.522977 0.000000 13 C 2.575380 1.558131 0.000000 14 H 3.544844 3.663407 3.081248 0.000000 15 H 1.997966 2.806407 3.506283 2.702392 0.000000 16 H 1.088124 2.232003 3.559407 4.358634 2.167190 17 H 2.130979 3.490378 3.963041 4.028088 2.974942 18 H 3.362637 4.014062 3.479900 2.751863 3.680231 19 H 3.887344 3.562368 2.229849 2.286779 4.201275 20 H 3.451352 2.228471 1.092893 3.267419 4.012985 21 H 3.152256 2.157542 1.102410 4.006682 4.452578 22 H 2.131444 1.091678 2.247924 3.884401 2.751748 23 H 2.136224 1.097312 2.125637 4.696018 3.773888 16 17 18 19 20 16 H 0.000000 17 H 2.479331 0.000000 18 H 4.247158 2.482242 0.000000 19 H 4.957774 4.287358 2.445916 0.000000 20 H 4.343854 4.976163 4.292729 2.515107 0.000000 21 H 4.109477 4.301161 3.811098 2.585430 1.732472 22 H 2.476649 4.240415 4.820729 4.207690 2.467570 23 H 2.614462 3.917700 4.664353 4.237305 2.769172 21 22 23 21 H 0.000000 22 H 2.993726 0.000000 23 H 2.183497 1.758001 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391561 -0.754685 -0.844683 2 6 0 0.272226 0.597353 -0.893139 3 6 0 1.464983 1.184461 -0.219470 4 8 0 2.253215 0.129754 0.243231 5 6 0 1.664700 -1.078152 -0.161612 6 8 0 1.768396 2.333712 -0.047709 7 8 0 2.226694 -2.130943 -0.039974 8 6 0 -2.610296 0.511354 -0.609153 9 6 0 -2.385237 -0.913769 -0.598930 10 6 0 -1.510807 -1.465905 0.287151 11 6 0 -1.680338 1.332630 -0.033298 12 6 0 -0.926456 0.877949 1.209434 13 6 0 -0.922985 -0.668470 1.400088 14 1 0 -0.088845 -1.502118 -1.446547 15 1 0 -0.354440 1.186168 -1.520715 16 1 0 -1.640454 2.395384 -0.263465 17 1 0 -3.311191 0.912509 -1.339013 18 1 0 -2.839700 -1.524271 -1.375432 19 1 0 -1.277120 -2.525587 0.217746 20 1 0 0.023644 -1.053051 1.787910 21 1 0 -1.653982 -0.899624 2.192250 22 1 0 0.061618 1.341910 1.194936 23 1 0 -1.450077 1.271907 2.089612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2818416 0.8088441 0.6066670 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6606659583 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.68D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.002505 0.006154 -0.003742 Ang= 0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.627191483 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001945713 0.013905039 0.021576296 2 6 0.004256540 0.014649118 0.041414249 3 6 0.001222208 0.007085247 0.002534396 4 8 0.000889059 -0.002011060 -0.002837639 5 6 -0.003664405 0.001884698 0.008803692 6 8 -0.000056651 0.000495217 0.002215460 7 8 0.001741697 -0.002273666 -0.004313782 8 6 -0.000243418 0.009030532 0.014616883 9 6 -0.003462897 -0.008759602 -0.019923665 10 6 -0.003764989 0.012227304 0.014780490 11 6 0.003323404 -0.008792473 -0.033254962 12 6 -0.002907846 -0.008993641 -0.014598733 13 6 -0.000386700 -0.011408094 -0.035310521 14 1 0.000877018 0.000875173 0.009754598 15 1 -0.001513471 0.005015614 0.016578216 16 1 -0.000989216 -0.001016760 -0.003085868 17 1 0.000233164 0.000255436 0.001982059 18 1 -0.000949495 -0.000457227 -0.004383973 19 1 0.001377566 -0.001876911 -0.002536784 20 1 -0.000869918 0.002688908 0.002456101 21 1 0.003054052 -0.011585526 -0.000206884 22 1 0.003572822 -0.007259119 -0.018133346 23 1 -0.003684236 -0.003678208 0.001873717 ------------------------------------------------------------------- Cartesian Forces: Max 0.041414249 RMS 0.010682608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028879576 RMS 0.004984339 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02987 0.00257 0.00626 0.00786 0.00939 Eigenvalues --- 0.01163 0.01260 0.01400 0.01472 0.01689 Eigenvalues --- 0.01813 0.01850 0.01941 0.02339 0.02798 Eigenvalues --- 0.02867 0.02997 0.03596 0.03708 0.03908 Eigenvalues --- 0.04123 0.04594 0.04824 0.05076 0.05323 Eigenvalues --- 0.05966 0.06013 0.07270 0.08179 0.09092 Eigenvalues --- 0.09490 0.09943 0.10631 0.11167 0.11573 Eigenvalues --- 0.12827 0.13512 0.15545 0.16520 0.18200 Eigenvalues --- 0.18760 0.20911 0.22924 0.23421 0.26004 Eigenvalues --- 0.27119 0.28960 0.30269 0.31197 0.32278 Eigenvalues --- 0.33164 0.33242 0.34154 0.34436 0.35028 Eigenvalues --- 0.35285 0.35661 0.36213 0.36481 0.37536 Eigenvalues --- 0.41536 0.92643 0.937731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D8 D6 A56 1 0.44238 0.36108 -0.23517 0.21360 0.19251 A6 D7 D32 D14 A12 1 -0.18541 -0.18162 -0.15280 0.15252 -0.15209 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04198 -0.07829 0.00399 -0.02987 2 R2 0.00284 -0.00915 0.00018 0.00257 3 R3 -0.04966 0.44238 0.00122 0.00626 4 R4 -0.00007 -0.01949 0.00157 0.00786 5 R5 0.00328 0.00442 0.00029 0.00939 6 R6 -0.05817 0.36108 0.00351 0.01163 7 R7 -0.00339 0.01537 -0.00313 0.01260 8 R8 0.00003 -0.00753 0.00285 0.01400 9 R9 0.00074 -0.00064 0.00347 0.01472 10 R10 0.40234 0.05234 0.00314 0.01689 11 R11 0.00201 0.00679 0.00618 0.01813 12 R12 0.00041 0.00070 -0.00486 0.01850 13 R13 -0.05835 0.10878 0.00483 0.01941 14 R14 0.03533 -0.05740 -0.01216 0.02339 15 R15 -0.00002 0.00000 0.01691 0.02798 16 R16 0.03233 -0.07439 0.00694 0.02867 17 R17 -0.00032 -0.00100 -0.00535 0.02997 18 R18 0.07204 -0.01070 -0.00751 0.03596 19 R19 0.00070 0.00237 0.00448 0.03708 20 R20 0.01101 -0.02230 0.00120 0.03908 21 R21 0.28158 0.01256 -0.00144 0.04123 22 R22 0.00089 0.00242 0.00331 0.04594 23 R23 0.00814 0.00816 -0.01749 0.04824 24 R24 -0.00354 0.01525 0.01617 0.05076 25 R25 -0.00017 -0.00128 0.02820 0.05323 26 R26 -0.00087 -0.00087 -0.00444 0.05966 27 R27 -0.00196 0.00518 -0.00137 0.06013 28 A1 -0.00570 0.01617 0.01618 0.07270 29 A2 0.01158 -0.02603 -0.00144 0.08179 30 A3 -0.02533 0.01046 0.03442 0.09092 31 A4 -0.03598 0.07045 -0.00966 0.09490 32 A5 -0.01628 0.02986 -0.00481 0.09943 33 A6 0.14090 -0.18541 0.00076 0.10631 34 A7 -0.00811 0.00597 -0.00464 0.11167 35 A8 -0.02623 0.00481 -0.00652 0.11573 36 A9 -0.02098 0.02279 -0.00220 0.12827 37 A10 -0.02084 0.03555 0.00819 0.13512 38 A11 -0.00911 0.00813 -0.00197 0.15545 39 A12 0.16549 -0.15209 -0.00255 0.16520 40 A13 0.00580 -0.00239 -0.00685 0.18200 41 A14 -0.00103 -0.00275 0.00880 0.18760 42 A15 0.04786 -0.07213 -0.00698 0.20911 43 A16 -0.00480 0.00507 0.00089 0.22924 44 A17 -0.04670 0.04545 -0.00098 0.23421 45 A18 -0.00674 0.02116 -0.00712 0.26004 46 A19 0.00347 -0.01302 -0.00643 0.27119 47 A20 0.00392 -0.00627 0.00077 0.28960 48 A21 -0.00121 0.00499 -0.00588 0.30269 49 A22 -0.00402 0.00298 0.00357 0.31197 50 A23 0.00337 0.02302 0.00344 0.32278 51 A24 0.01871 -0.01380 -0.00359 0.33164 52 A25 0.00088 -0.00052 0.00510 0.33242 53 A26 0.00069 -0.00547 0.00244 0.34154 54 A27 -0.00469 -0.01132 -0.00596 0.34436 55 A28 -0.00280 0.01935 -0.00020 0.35028 56 A29 0.03189 0.01604 0.00086 0.35285 57 A30 0.11166 -0.13035 0.00424 0.35661 58 A31 -0.01561 -0.01552 0.00242 0.36213 59 A32 -0.01500 0.01253 -0.01293 0.36481 60 A33 -0.00482 0.00081 0.01440 0.37536 61 A34 0.01206 -0.00550 0.00583 0.41536 62 A35 -0.00752 0.01435 -0.00017 0.92643 63 A36 0.13830 -0.10873 0.00064 0.93773 64 A37 0.00261 0.00268 0.000001000.00000 65 A38 -0.01613 0.01483 0.000001000.00000 66 A39 -0.01949 0.02817 0.000001000.00000 67 A40 -0.00925 -0.00602 0.000001000.00000 68 A41 0.14507 -0.14739 0.000001000.00000 69 A42 -0.01013 0.01618 0.000001000.00000 70 A43 0.00310 0.02686 0.000001000.00000 71 A44 0.00111 0.00912 0.000001000.00000 72 A45 -0.02646 0.04774 0.000001000.00000 73 A46 0.01973 -0.04109 0.000001000.00000 74 A47 -0.00573 -0.00115 0.000001000.00000 75 A48 0.01757 -0.00505 0.000001000.00000 76 A49 -0.00268 -0.01746 0.000001000.00000 77 A50 -0.03674 0.02573 0.000001000.00000 78 A51 -0.03551 0.02062 0.000001000.00000 79 A52 0.09072 -0.04238 0.000001000.00000 80 A53 0.00535 -0.00036 0.000001000.00000 81 A54 -0.00277 -0.00779 0.000001000.00000 82 A55 -0.00064 -0.01006 0.000001000.00000 83 A56 -0.17118 0.19251 0.000001000.00000 84 A57 -0.10681 0.07672 0.000001000.00000 85 D1 -0.00207 0.00189 0.000001000.00000 86 D2 0.04901 -0.05167 0.000001000.00000 87 D3 -0.14254 0.13727 0.000001000.00000 88 D4 -0.04068 0.07821 0.000001000.00000 89 D5 0.01040 0.02466 0.000001000.00000 90 D6 -0.18115 0.21360 0.000001000.00000 91 D7 0.14864 -0.18162 0.000001000.00000 92 D8 0.19971 -0.23517 0.000001000.00000 93 D9 0.00816 -0.04623 0.000001000.00000 94 D10 0.00685 -0.00528 0.000001000.00000 95 D11 0.02033 -0.02247 0.000001000.00000 96 D12 0.01712 -0.02454 0.000001000.00000 97 D13 0.03060 -0.04173 0.000001000.00000 98 D14 -0.12883 0.15252 0.000001000.00000 99 D15 -0.11534 0.13533 0.000001000.00000 100 D16 -0.00960 -0.02139 0.000001000.00000 101 D17 0.00578 -0.02935 0.000001000.00000 102 D18 -0.01191 -0.02043 0.000001000.00000 103 D19 -0.02816 0.01890 0.000001000.00000 104 D20 -0.01278 0.01093 0.000001000.00000 105 D21 -0.03047 0.01985 0.000001000.00000 106 D22 0.00824 -0.02301 0.000001000.00000 107 D23 0.02362 -0.03098 0.000001000.00000 108 D24 0.00593 -0.02206 0.000001000.00000 109 D25 -0.00340 0.00188 0.000001000.00000 110 D26 -0.00063 0.00867 0.000001000.00000 111 D27 0.03343 -0.02610 0.000001000.00000 112 D28 -0.05783 0.03729 0.000001000.00000 113 D29 -0.05505 0.04408 0.000001000.00000 114 D30 0.12733 -0.12482 0.000001000.00000 115 D31 0.13011 -0.11803 0.000001000.00000 116 D32 0.16417 -0.15280 0.000001000.00000 117 D33 -0.03639 0.00572 0.000001000.00000 118 D34 -0.03106 0.00273 0.000001000.00000 119 D35 -0.02391 0.00490 0.000001000.00000 120 D36 0.01078 -0.03335 0.000001000.00000 121 D37 0.01611 -0.03634 0.000001000.00000 122 D38 0.02326 -0.03417 0.000001000.00000 123 D39 -0.02460 0.00572 0.000001000.00000 124 D40 -0.01927 0.00273 0.000001000.00000 125 D41 -0.01211 0.00490 0.000001000.00000 126 D42 0.09442 -0.11420 0.000001000.00000 127 D43 -0.06299 0.03744 0.000001000.00000 128 D44 0.00795 -0.00589 0.000001000.00000 129 D45 0.00546 -0.01209 0.000001000.00000 130 D46 0.04653 -0.07008 0.000001000.00000 131 D47 -0.01636 -0.02116 0.000001000.00000 132 D48 -0.03826 0.00127 0.000001000.00000 133 D49 -0.02448 -0.01653 0.000001000.00000 134 D50 -0.00930 0.00737 0.000001000.00000 135 D51 -0.02132 0.02314 0.000001000.00000 136 D52 -0.12032 0.01502 0.000001000.00000 137 D53 -0.05225 -0.01175 0.000001000.00000 138 D54 -0.04970 0.04152 0.000001000.00000 139 D55 0.01836 0.01475 0.000001000.00000 140 D56 0.08894 -0.00050 0.000001000.00000 141 D57 -0.06566 0.11600 0.000001000.00000 142 D58 0.09032 -0.03750 0.000001000.00000 143 D59 0.08166 0.01083 0.000001000.00000 144 D60 0.01329 -0.02494 0.000001000.00000 145 D61 -0.14132 0.09156 0.000001000.00000 146 D62 0.01467 -0.06194 0.000001000.00000 147 D63 0.00601 -0.01361 0.000001000.00000 148 D64 0.07503 0.00868 0.000001000.00000 149 D65 0.22494 -0.13414 0.000001000.00000 150 D66 0.07536 0.01719 0.000001000.00000 151 D67 0.00589 0.03378 0.000001000.00000 152 D68 0.15581 -0.10903 0.000001000.00000 153 D69 0.00622 0.04229 0.000001000.00000 154 D70 -0.03464 0.06239 0.000001000.00000 155 D71 0.03984 0.00973 0.000001000.00000 156 D72 0.00274 0.03763 0.000001000.00000 157 D73 -0.14191 0.12434 0.000001000.00000 158 D74 -0.06743 0.07169 0.000001000.00000 159 D75 -0.10453 0.09958 0.000001000.00000 160 D76 0.00757 -0.02650 0.000001000.00000 161 D77 0.08204 -0.07916 0.000001000.00000 162 D78 0.04494 -0.05126 0.000001000.00000 163 D79 0.05451 -0.06717 0.000001000.00000 164 D80 0.02618 -0.02282 0.000001000.00000 165 D81 0.01956 -0.03982 0.000001000.00000 166 D82 0.12433 -0.11253 0.000001000.00000 167 D83 0.09600 -0.06819 0.000001000.00000 168 D84 0.08938 -0.08519 0.000001000.00000 169 D85 0.05770 -0.05449 0.000001000.00000 170 D86 0.02936 -0.01014 0.000001000.00000 171 D87 0.02274 -0.02715 0.000001000.00000 172 D88 -0.01565 -0.01604 0.000001000.00000 173 D89 -0.04398 0.02831 0.000001000.00000 174 D90 -0.05060 0.01130 0.000001000.00000 175 D91 -0.01838 0.00194 0.000001000.00000 176 D92 -0.00165 -0.01356 0.000001000.00000 177 D93 -0.01061 0.00889 0.000001000.00000 178 D94 -0.03317 0.00075 0.000001000.00000 179 D95 -0.12413 0.06161 0.000001000.00000 180 D96 -0.12374 0.04447 0.000001000.00000 181 D97 0.00766 -0.07280 0.000001000.00000 182 D98 -0.08330 -0.01194 0.000001000.00000 183 D99 -0.08291 -0.02908 0.000001000.00000 184 D100 0.00244 -0.04742 0.000001000.00000 185 D101 -0.08851 0.01344 0.000001000.00000 186 D102 -0.08813 -0.00370 0.000001000.00000 187 D103 0.09707 -0.07595 0.000001000.00000 188 D104 0.07189 -0.02442 0.000001000.00000 189 D105 0.08865 -0.04295 0.000001000.00000 RFO step: Lambda0=5.228731286D-04 Lambda=-4.14175428D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.03114057 RMS(Int)= 0.00055081 Iteration 2 RMS(Cart)= 0.00055853 RMS(Int)= 0.00028735 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00028735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56655 0.00171 0.00000 0.00747 0.00848 2.57503 R2 2.79788 -0.00057 0.00000 0.00330 0.00352 2.80139 R3 4.39372 0.02888 0.00000 0.08607 0.08626 4.47998 R4 2.02799 -0.00111 0.00000 0.00472 0.00472 2.03272 R5 2.81639 -0.00322 0.00000 -0.00690 -0.00667 2.80972 R6 4.26445 0.02099 0.00000 0.09806 0.09814 4.36259 R7 2.01171 -0.00029 0.00000 0.00266 0.00259 2.01429 R8 2.63738 0.00079 0.00000 0.00106 0.00062 2.63800 R9 2.26951 0.00045 0.00000 0.00057 0.00057 2.27009 R10 3.77698 0.02618 0.00000 0.13752 0.13733 3.91431 R11 2.65188 0.00045 0.00000 -0.00519 -0.00555 2.64632 R12 2.26689 0.00048 0.00000 0.00059 0.00059 2.26747 R13 2.72654 -0.00464 0.00000 -0.01416 -0.01462 2.71191 R14 2.58480 -0.00055 0.00000 -0.00099 -0.00129 2.58351 R15 2.05700 -0.00005 0.00000 -0.00019 -0.00019 2.05682 R16 2.57351 0.00078 0.00000 0.00615 0.00598 2.57949 R17 2.05469 -0.00007 0.00000 0.00060 0.00060 2.05529 R18 2.81567 0.01747 0.00000 0.02275 0.02268 2.83835 R19 2.05481 -0.00003 0.00000 -0.00065 -0.00065 2.05416 R20 2.87801 0.00502 0.00000 -0.00039 -0.00050 2.87751 R21 3.77561 0.02257 0.00000 0.16614 0.16651 3.94212 R22 2.05626 -0.00011 0.00000 -0.00012 -0.00012 2.05613 R23 2.94444 -0.00111 0.00000 0.00235 0.00230 2.94675 R24 2.06297 0.00257 0.00000 -0.00192 -0.00210 2.06087 R25 2.07362 0.00168 0.00000 0.00005 0.00005 2.07367 R26 2.06527 -0.00058 0.00000 0.00096 0.00096 2.06623 R27 2.08325 0.00209 0.00000 -0.00244 -0.00244 2.08081 A1 1.88547 0.00002 0.00000 -0.00457 -0.00499 1.88048 A2 1.82347 -0.00492 0.00000 -0.01124 -0.01154 1.81192 A3 2.25750 0.00049 0.00000 0.00125 0.00088 2.25838 A4 1.99561 -0.00245 0.00000 -0.04287 -0.04342 1.95219 A5 2.08463 -0.00063 0.00000 0.00054 0.00128 2.08590 A6 1.25949 0.00762 0.00000 0.05868 0.05881 1.31830 A7 1.88148 0.00048 0.00000 0.00081 0.00048 1.88196 A8 1.96794 0.00007 0.00000 -0.01037 -0.01036 1.95759 A9 2.24385 0.00007 0.00000 0.00057 0.00040 2.24425 A10 1.97348 -0.00509 0.00000 -0.03714 -0.03776 1.93571 A11 2.11730 0.00038 0.00000 0.00141 0.00189 2.11919 A12 1.08723 0.00202 0.00000 0.03960 0.03958 1.12681 A13 1.87985 -0.00011 0.00000 0.00193 0.00233 1.88218 A14 2.27026 0.00045 0.00000 0.00107 0.00094 2.27119 A15 1.35817 0.00631 0.00000 0.04112 0.04130 1.39947 A16 2.13302 -0.00032 0.00000 -0.00296 -0.00323 2.12979 A17 1.79412 0.00138 0.00000 -0.01264 -0.01307 1.78106 A18 1.57159 -0.00472 0.00000 -0.02259 -0.02254 1.54905 A19 1.89440 0.00059 0.00000 -0.00016 -0.00028 1.89412 A20 1.88143 -0.00094 0.00000 0.00227 0.00272 1.88416 A21 2.26708 0.00154 0.00000 0.00099 0.00062 2.26771 A22 2.12904 -0.00015 0.00000 -0.00069 -0.00109 2.12795 A23 2.07605 0.00056 0.00000 -0.00092 -0.00160 2.07444 A24 2.05918 0.00049 0.00000 0.00549 0.00564 2.06482 A25 2.09299 -0.00016 0.00000 0.00315 0.00338 2.09637 A26 2.10044 0.00107 0.00000 0.00438 0.00396 2.10440 A27 2.07641 -0.00112 0.00000 -0.00290 -0.00278 2.07363 A28 2.10064 -0.00011 0.00000 -0.00358 -0.00349 2.09716 A29 1.65551 -0.00173 0.00000 -0.00672 -0.00670 1.64881 A30 1.44759 0.01023 0.00000 0.06503 0.06528 1.51287 A31 1.66212 -0.00185 0.00000 -0.00642 -0.00619 1.65593 A32 2.12037 -0.00047 0.00000 -0.00590 -0.00652 2.11385 A33 2.08469 0.00151 0.00000 0.00871 0.00827 2.09297 A34 2.07654 -0.00145 0.00000 -0.00602 -0.00660 2.06994 A35 1.80516 -0.00242 0.00000 -0.02219 -0.02252 1.78264 A36 1.35445 0.00880 0.00000 0.05250 0.05254 1.40698 A37 1.77820 -0.00301 0.00000 -0.01265 -0.01251 1.76569 A38 2.09535 0.00089 0.00000 0.00593 0.00618 2.10153 A39 1.66469 -0.00192 0.00000 -0.01978 -0.02001 1.64468 A40 2.12034 0.00061 0.00000 -0.00032 -0.00067 2.11967 A41 1.83081 0.00598 0.00000 0.03980 0.03989 1.87070 A42 2.03314 -0.00231 0.00000 -0.00930 -0.00929 2.02385 A43 1.46037 -0.00117 0.00000 -0.00686 -0.00675 1.45362 A44 1.97932 0.00163 0.00000 0.00141 0.00128 1.98059 A45 1.88631 -0.00381 0.00000 -0.00710 -0.00713 1.87918 A46 1.88718 0.00114 0.00000 0.00078 0.00079 1.88797 A47 2.00580 -0.00023 0.00000 -0.00576 -0.00572 2.00008 A48 1.83303 0.00009 0.00000 0.01332 0.01334 1.84637 A49 1.86499 0.00151 0.00000 -0.00179 -0.00180 1.86319 A50 2.02517 -0.00601 0.00000 -0.01475 -0.01529 2.00988 A51 2.00253 -0.00106 0.00000 -0.01863 -0.01882 1.98370 A52 1.73444 0.01073 0.00000 0.04417 0.04437 1.77882 A53 1.97643 0.00206 0.00000 -0.00111 -0.00163 1.97480 A54 1.86978 -0.00222 0.00000 -0.00116 -0.00098 1.86880 A55 1.81891 -0.00196 0.00000 0.00216 0.00234 1.82125 A56 1.56312 0.00069 0.00000 -0.02789 -0.02794 1.53518 A57 2.22866 -0.00126 0.00000 -0.01771 -0.01779 2.21087 D1 -0.01441 -0.00166 0.00000 -0.00336 -0.00336 -0.01777 D2 -2.20517 0.00448 0.00000 0.05105 0.05118 -2.15399 D3 2.82284 0.00181 0.00000 0.00708 0.00726 2.83010 D4 2.11697 -0.00720 0.00000 -0.06192 -0.06199 2.05498 D5 -0.07378 -0.00106 0.00000 -0.00751 -0.00745 -0.08124 D6 -1.32896 -0.00373 0.00000 -0.05148 -0.05138 -1.38034 D7 -2.79413 -0.00112 0.00000 0.00548 0.00539 -2.78874 D8 1.29830 0.00502 0.00000 0.05990 0.05993 1.35823 D9 0.04313 0.00235 0.00000 0.01592 0.01600 0.05913 D10 0.04816 0.00070 0.00000 -0.00017 -0.00010 0.04806 D11 -2.97912 -0.00389 0.00000 -0.02612 -0.02591 -3.00503 D12 -1.97354 0.00821 0.00000 0.04170 0.04098 -1.93257 D13 1.28235 0.00362 0.00000 0.01574 0.01517 1.29752 D14 2.86995 0.00047 0.00000 -0.00766 -0.00775 2.86220 D15 -0.15734 -0.00411 0.00000 -0.03362 -0.03355 -0.19089 D16 1.02066 0.00188 0.00000 0.01615 0.01617 1.03683 D17 -1.09429 0.00195 0.00000 0.01989 0.01971 -1.07458 D18 3.11874 0.00287 0.00000 0.02298 0.02265 3.14139 D19 3.07807 -0.00258 0.00000 -0.01949 -0.01845 3.05962 D20 0.96312 -0.00252 0.00000 -0.01575 -0.01492 0.94820 D21 -1.10704 -0.00160 0.00000 -0.01266 -0.01197 -1.11901 D22 -1.19961 -0.00026 0.00000 0.00781 0.00765 -1.19196 D23 2.96862 -0.00019 0.00000 0.01155 0.01118 2.97980 D24 0.89847 0.00073 0.00000 0.01464 0.01413 0.91259 D25 -0.02422 0.00206 0.00000 0.00593 0.00586 -0.01837 D26 3.12921 -0.00030 0.00000 0.00218 0.00201 3.13122 D27 -1.76475 -0.00123 0.00000 0.00787 0.00798 -1.75677 D28 2.16325 -0.00102 0.00000 -0.03268 -0.03199 2.13126 D29 -0.96650 -0.00338 0.00000 -0.03644 -0.03584 -1.00234 D30 -2.88800 -0.00104 0.00000 -0.00344 -0.00355 -2.89155 D31 0.26544 -0.00340 0.00000 -0.00719 -0.00739 0.25804 D32 1.65466 -0.00434 0.00000 -0.00149 -0.00143 1.65323 D33 -0.81869 -0.00179 0.00000 -0.01916 -0.01863 -0.83732 D34 1.24675 0.00077 0.00000 -0.00232 -0.00208 1.24467 D35 -3.03170 -0.00004 0.00000 -0.00325 -0.00303 -3.03474 D36 -2.95873 0.00143 0.00000 0.01641 0.01602 -2.94271 D37 -0.89329 0.00399 0.00000 0.03325 0.03257 -0.86073 D38 1.11144 0.00319 0.00000 0.03232 0.03162 1.14305 D39 1.32643 -0.00142 0.00000 -0.00851 -0.00820 1.31823 D40 -2.89132 0.00114 0.00000 0.00833 0.00835 -2.88296 D41 -0.88658 0.00034 0.00000 0.00740 0.00740 -0.87918 D42 1.71132 0.00154 0.00000 0.01475 0.01497 1.72629 D43 -1.77077 0.00543 0.00000 0.02632 0.02659 -1.74418 D44 0.05459 -0.00157 0.00000 -0.00592 -0.00582 0.04877 D45 -3.09771 0.00057 0.00000 -0.00250 -0.00232 -3.10003 D46 1.47012 0.00553 0.00000 0.03459 0.03476 1.50488 D47 0.20837 0.00069 0.00000 0.00081 0.00110 0.20947 D48 -1.63588 -0.00009 0.00000 -0.01043 -0.01029 -1.64617 D49 2.49794 0.00132 0.00000 0.00066 0.00050 2.49844 D50 -0.06334 0.00062 0.00000 0.00390 0.00378 -0.05956 D51 2.97490 0.00490 0.00000 0.02748 0.02719 3.00210 D52 0.34137 -0.00465 0.00000 -0.05171 -0.05190 0.28947 D53 -2.68618 -0.00313 0.00000 -0.03051 -0.03057 -2.71675 D54 3.13292 -0.00192 0.00000 -0.02742 -0.02761 3.10532 D55 0.10537 -0.00039 0.00000 -0.00622 -0.00628 0.09909 D56 0.84252 0.00761 0.00000 0.05752 0.05727 0.89979 D57 -0.61117 -0.00148 0.00000 0.00748 0.00741 -0.60376 D58 1.32022 0.00471 0.00000 0.04413 0.04411 1.36433 D59 2.81883 0.00220 0.00000 0.02405 0.02402 2.84285 D60 -1.94213 0.00469 0.00000 0.03230 0.03209 -1.91004 D61 2.88736 -0.00441 0.00000 -0.01775 -0.01777 2.86960 D62 -1.46443 0.00179 0.00000 0.01891 0.01893 -1.44550 D63 0.03417 -0.00072 0.00000 -0.00117 -0.00115 0.03302 D64 -1.31122 -0.00148 0.00000 0.00303 0.00312 -1.30810 D65 0.16682 0.00945 0.00000 0.07505 0.07523 0.24205 D66 -3.03565 0.00142 0.00000 0.01290 0.01288 -3.02277 D67 1.71474 -0.00309 0.00000 -0.01841 -0.01844 1.69630 D68 -3.09041 0.00785 0.00000 0.05362 0.05367 -3.03673 D69 -0.00969 -0.00019 0.00000 -0.00853 -0.00868 -0.01837 D70 1.21885 -0.00339 0.00000 -0.02246 -0.02244 1.19641 D71 -1.13940 0.00143 0.00000 0.01768 0.01739 -1.12201 D72 -3.06789 -0.00188 0.00000 -0.00278 -0.00286 -3.07075 D73 -0.37607 -0.00764 0.00000 -0.05484 -0.05452 -0.43059 D74 -2.73433 -0.00282 0.00000 -0.01469 -0.01469 -2.74901 D75 1.62037 -0.00613 0.00000 -0.03515 -0.03494 1.58543 D76 2.82612 0.00026 0.00000 0.00653 0.00653 2.83264 D77 0.46786 0.00508 0.00000 0.04667 0.04636 0.51422 D78 -1.46063 0.00177 0.00000 0.02622 0.02611 -1.43452 D79 -1.35331 -0.00059 0.00000 0.00538 0.00533 -1.34797 D80 0.89178 -0.00276 0.00000 -0.00698 -0.00705 0.88474 D81 2.90466 -0.00237 0.00000 -0.01234 -0.01242 2.89224 D82 0.36555 0.00133 0.00000 0.00776 0.00793 0.37349 D83 2.61064 -0.00083 0.00000 -0.00461 -0.00444 2.60620 D84 -1.65967 -0.00045 0.00000 -0.00997 -0.00981 -1.66948 D85 -1.47450 -0.00071 0.00000 0.00279 0.00268 -1.47182 D86 0.77059 -0.00288 0.00000 -0.00958 -0.00969 0.76089 D87 2.78346 -0.00249 0.00000 -0.01494 -0.01506 2.76840 D88 -3.05047 -0.00174 0.00000 -0.00672 -0.00659 -3.05705 D89 -0.80538 -0.00390 0.00000 -0.01909 -0.01896 -0.82434 D90 1.20749 -0.00352 0.00000 -0.02445 -0.02433 1.18316 D91 -1.89488 0.00013 0.00000 0.00391 0.00404 -1.89085 D92 0.25300 0.00207 0.00000 0.01415 0.01429 0.26729 D93 2.27372 -0.00057 0.00000 0.00308 0.00325 2.27697 D94 0.11280 0.00217 0.00000 0.01379 0.01371 0.12652 D95 2.48250 -0.00387 0.00000 -0.03333 -0.03342 2.44908 D96 -1.80521 -0.00651 0.00000 -0.03201 -0.03205 -1.83726 D97 -2.06939 0.00626 0.00000 0.02738 0.02736 -2.04203 D98 0.30031 0.00022 0.00000 -0.01974 -0.01977 0.28053 D99 2.29578 -0.00242 0.00000 -0.01842 -0.01840 2.27738 D100 2.16974 0.00447 0.00000 0.02390 0.02390 2.19364 D101 -1.74375 -0.00157 0.00000 -0.02322 -0.02323 -1.76699 D102 0.25172 -0.00420 0.00000 -0.02190 -0.02186 0.22986 D103 -1.01625 0.00508 0.00000 0.02946 0.02953 -0.98673 D104 1.21373 0.00390 0.00000 0.02094 0.02097 1.23470 D105 -3.04363 0.00488 0.00000 0.03300 0.03304 -3.01058 Item Value Threshold Converged? Maximum Force 0.028880 0.000015 NO RMS Force 0.004984 0.000010 NO Maximum Displacement 0.175549 0.000060 NO RMS Displacement 0.031233 0.000040 NO Predicted change in Energy=-2.009916D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515481 0.654584 0.119856 2 6 0 -1.479060 -0.248449 0.455792 3 6 0 -0.805597 -1.431655 1.053420 4 8 0 0.570372 -1.197296 1.030889 5 6 0 0.794875 0.085219 0.515330 6 8 0 -1.271614 -2.448127 1.492379 7 8 0 1.883800 0.589175 0.519787 8 6 0 -3.076650 0.347202 -1.914595 9 6 0 -2.015857 1.272394 -2.194241 10 6 0 -0.718519 0.849812 -2.234055 11 6 0 -2.767309 -0.862902 -1.358708 12 6 0 -1.469392 -1.570044 -1.724789 13 6 0 -0.380018 -0.612189 -2.296934 14 1 0 -0.602444 1.712281 -0.055567 15 1 0 -2.527780 -0.092004 0.564849 16 1 0 -3.526157 -1.478173 -0.879684 17 1 0 -4.093893 0.730158 -1.857856 18 1 0 -2.246626 2.333912 -2.247375 19 1 0 0.084935 1.574799 -2.336315 20 1 0 0.627132 -0.845080 -1.940645 21 1 0 -0.332826 -0.788183 -3.382873 22 1 0 -1.152986 -2.150933 -0.857732 23 1 0 -1.685283 -2.288796 -2.525373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362647 0.000000 3 C 2.303932 1.486839 0.000000 4 O 2.332063 2.330498 1.395967 0.000000 5 C 1.482434 2.299057 2.269793 1.400374 0.000000 6 O 3.475970 2.440518 1.201279 2.273866 3.412161 7 O 2.433264 3.466199 3.406079 2.275477 1.199895 8 C 3.285279 2.919902 4.138977 4.935800 4.578414 9 C 2.826280 3.102223 4.395897 4.815538 4.080610 10 C 2.370703 3.003311 4.002520 4.063465 3.230183 11 C 3.091867 2.308582 3.160721 4.118508 4.135228 12 C 3.043292 2.549831 2.859759 3.448672 3.589559 13 C 2.732021 2.986252 3.475273 3.509986 3.126593 14 H 1.075667 2.207806 3.339979 3.319868 2.219404 15 H 2.191976 1.065918 2.235907 3.322260 3.327746 16 H 3.822551 2.736115 3.337739 4.528878 4.802247 17 H 4.089265 3.626016 4.895085 5.815092 5.472478 18 H 3.379465 3.816393 5.210692 5.581391 4.684004 19 H 2.690737 3.683229 4.617588 4.388418 3.294654 20 H 2.792888 3.245755 3.370640 2.992874 2.631617 21 H 3.792631 4.042340 4.507579 4.523763 4.150967 22 H 3.038588 2.334763 2.071363 2.728787 3.268003 23 H 4.126640 3.618410 3.783688 4.350443 4.586176 6 7 8 9 10 6 O 0.000000 7 O 4.486399 0.000000 8 C 4.762299 5.530897 0.000000 9 C 5.290306 4.800006 1.435083 0.000000 10 C 5.006858 3.797847 2.432170 1.365008 0.000000 11 C 3.588696 5.222077 1.367133 2.412941 2.810189 12 C 3.340705 4.576488 2.509010 2.932313 2.584350 13 C 4.304010 3.808158 2.887635 2.497632 1.501992 14 H 4.489200 2.788154 3.382473 2.600993 2.345877 15 H 2.826584 4.464087 2.577170 3.120293 3.463280 16 H 3.413277 5.958194 2.145948 3.402159 3.890587 17 H 5.412100 6.434740 1.088421 2.173801 3.398382 18 H 6.148520 5.268938 2.178692 1.087612 2.130222 19 H 5.716909 3.516346 3.417668 2.127195 1.087015 20 H 4.238001 3.112881 3.891043 3.396085 2.183924 21 H 5.234961 4.694817 3.312628 2.914003 2.037539 22 H 2.371796 4.315996 3.325375 3.774913 3.329789 23 H 4.042132 5.504005 3.042604 3.591796 3.297023 11 12 13 14 15 11 C 0.000000 12 C 1.522712 0.000000 13 C 2.577263 1.559350 0.000000 14 H 3.607823 3.783062 3.236720 0.000000 15 H 2.086080 2.923564 3.615699 2.710587 0.000000 16 H 1.088059 2.225516 3.557628 4.405254 2.237163 17 H 2.132326 3.492369 3.973356 4.050066 2.999694 18 H 3.358640 4.014730 3.488007 2.809588 3.724610 19 H 3.877292 3.560889 2.236212 2.386043 4.245146 20 H 3.444009 2.228807 1.093404 3.406681 4.098548 21 H 3.166943 2.156927 1.101119 4.170849 4.570229 22 H 2.125097 1.090565 2.244219 3.983841 2.855343 23 H 2.136600 1.097337 2.137034 4.825049 3.883963 16 17 18 19 20 16 H 0.000000 17 H 2.481102 0.000000 18 H 4.247325 2.477125 0.000000 19 H 4.947968 4.290099 2.453638 0.000000 20 H 4.333158 4.977581 4.296343 2.511244 0.000000 21 H 4.115750 4.333205 3.833988 2.617917 1.733430 22 H 2.466785 4.236729 4.820891 4.195203 2.459019 23 H 2.598888 3.919320 4.664957 4.254031 2.788097 21 22 23 21 H 0.000000 22 H 2.984306 0.000000 23 H 2.194604 1.755953 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436566 -0.758058 -0.899417 2 6 0 0.307743 0.597650 -0.947035 3 6 0 1.460133 1.190308 -0.218033 4 8 0 2.241876 0.142087 0.270673 5 6 0 1.684758 -1.067647 -0.162002 6 8 0 1.745100 2.341230 -0.025046 7 8 0 2.242242 -2.117458 0.001879 8 6 0 -2.594940 0.483574 -0.651668 9 6 0 -2.369187 -0.932963 -0.607834 10 6 0 -1.488807 -1.468338 0.287460 11 6 0 -1.693493 1.314412 -0.046560 12 6 0 -0.986035 0.884332 1.231402 13 6 0 -0.968117 -0.660655 1.441804 14 1 0 -0.006286 -1.508481 -1.530137 15 1 0 -0.301518 1.185201 -1.594928 16 1 0 -1.658785 2.377556 -0.275454 17 1 0 -3.278859 0.874188 -1.402891 18 1 0 -2.811417 -1.558326 -1.380008 19 1 0 -1.242229 -2.525915 0.239177 20 1 0 -0.019800 -1.028891 1.842590 21 1 0 -1.703794 -0.888318 2.228831 22 1 0 -0.002294 1.354990 1.239613 23 1 0 -1.540488 1.295435 2.084470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2633510 0.7998092 0.6067961 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.8507821312 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.62D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.002508 0.006153 -0.003949 Ang= 0.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.647795520 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437673 0.008379392 0.015645254 2 6 0.004408073 0.012522177 0.030388930 3 6 0.000420408 0.005495400 0.002194215 4 8 0.000433043 -0.001715524 -0.002680927 5 6 -0.002296933 0.001693194 0.005391679 6 8 -0.000195636 0.000237204 0.001645046 7 8 0.001319362 -0.001390208 -0.003351927 8 6 -0.001294285 0.006204818 0.012871453 9 6 0.001404547 -0.004534696 -0.015896728 10 6 -0.002591392 0.004056497 0.009780892 11 6 0.003719138 -0.010368832 -0.028538300 12 6 -0.002714275 -0.004681078 -0.008474690 13 6 -0.001765280 -0.004634372 -0.024492496 14 1 0.000137840 -0.000095191 0.006557896 15 1 -0.001954415 0.003931276 0.013706655 16 1 -0.001296897 -0.000307655 -0.002406963 17 1 0.000327908 0.000436861 0.002099458 18 1 -0.000608653 -0.000317588 -0.003332102 19 1 0.000828994 -0.001209388 -0.002228254 20 1 -0.000919021 0.001928351 0.002894435 21 1 0.002249403 -0.006608239 0.000022367 22 1 0.004085032 -0.006383740 -0.013771733 23 1 -0.003259286 -0.002638657 0.001975840 ------------------------------------------------------------------- Cartesian Forces: Max 0.030388930 RMS 0.007974619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020003752 RMS 0.003448467 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02962 0.00254 0.00618 0.00786 0.00937 Eigenvalues --- 0.01162 0.01257 0.01393 0.01465 0.01692 Eigenvalues --- 0.01809 0.01843 0.01939 0.02377 0.02755 Eigenvalues --- 0.02853 0.02982 0.03515 0.03715 0.03902 Eigenvalues --- 0.04118 0.04573 0.04616 0.04932 0.05179 Eigenvalues --- 0.05956 0.06016 0.07204 0.08169 0.08729 Eigenvalues --- 0.09455 0.09944 0.10614 0.11169 0.11526 Eigenvalues --- 0.12792 0.13480 0.15491 0.16470 0.18158 Eigenvalues --- 0.18738 0.20857 0.22892 0.23415 0.25971 Eigenvalues --- 0.27053 0.28936 0.30252 0.31152 0.32263 Eigenvalues --- 0.33164 0.33227 0.34175 0.34419 0.35027 Eigenvalues --- 0.35285 0.35663 0.36212 0.36461 0.37491 Eigenvalues --- 0.41523 0.92642 0.937671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D8 D6 A56 1 0.46281 0.38871 -0.22368 0.20437 0.18427 D7 A6 D14 D32 A12 1 -0.18154 -0.17653 0.15314 -0.15254 -0.14484 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04633 -0.07837 0.00753 -0.02962 2 R2 0.00448 -0.00880 0.00097 0.00254 3 R3 -0.06992 0.46281 -0.00068 0.00618 4 R4 0.00130 -0.01901 0.00142 0.00786 5 R5 0.00389 0.00511 -0.00009 0.00937 6 R6 -0.07165 0.38871 0.00361 0.01162 7 R7 -0.00217 0.01353 -0.00363 0.01257 8 R8 -0.00018 -0.00684 0.00369 0.01393 9 R9 0.00055 -0.00059 0.00389 0.01465 10 R10 0.39308 0.07930 -0.00008 0.01692 11 R11 0.00043 0.00653 0.00638 0.01809 12 R12 0.00032 0.00085 0.00504 0.01843 13 R13 -0.05829 0.11071 0.00464 0.01939 14 R14 0.03721 -0.05865 -0.01018 0.02377 15 R15 -0.00012 -0.00010 0.01964 0.02755 16 R16 0.03507 -0.07478 0.00310 0.02853 17 R17 -0.00026 -0.00092 -0.00352 0.02982 18 R18 0.06865 -0.01147 0.00866 0.03515 19 R19 0.00080 0.00240 0.00339 0.03715 20 R20 0.01133 -0.02619 0.00154 0.03902 21 R21 0.27145 0.05378 -0.00240 0.04118 22 R22 0.00097 0.00247 0.01751 0.04573 23 R23 0.00797 0.00652 0.01820 0.04616 24 R24 -0.00357 0.01432 0.00710 0.04932 25 R25 -0.00029 -0.00137 0.00614 0.05179 26 R26 -0.00053 -0.00065 -0.00195 0.05956 27 R27 -0.00231 0.00472 -0.00002 0.06016 28 A1 -0.00669 0.01637 0.01023 0.07204 29 A2 0.01093 -0.02460 -0.00110 0.08169 30 A3 -0.02817 0.01409 0.01844 0.08729 31 A4 -0.03669 0.05985 -0.00156 0.09455 32 A5 -0.01421 0.02784 -0.00402 0.09944 33 A6 0.14313 -0.17653 0.00114 0.10614 34 A7 -0.00917 0.00588 -0.00248 0.11169 35 A8 -0.02540 0.00258 -0.00265 0.11526 36 A9 -0.02231 0.02510 -0.00103 0.12792 37 A10 -0.02311 0.02905 0.00405 0.13480 38 A11 -0.00574 0.00555 -0.00094 0.15491 39 A12 0.16646 -0.14484 -0.00132 0.16470 40 A13 0.00663 -0.00258 -0.00355 0.18158 41 A14 -0.00103 -0.00293 0.00454 0.18738 42 A15 0.04621 -0.06176 -0.00332 0.20857 43 A16 -0.00561 0.00546 0.00079 0.22892 44 A17 -0.04583 0.03992 -0.00052 0.23415 45 A18 -0.00573 0.01684 -0.00350 0.25971 46 A19 0.00414 -0.01289 -0.00326 0.27053 47 A20 0.00466 -0.00629 -0.00010 0.28936 48 A21 -0.00133 0.00471 -0.00320 0.30252 49 A22 -0.00384 0.00331 0.00074 0.31152 50 A23 0.00043 0.02308 0.00178 0.32263 51 A24 0.01958 -0.01326 -0.00177 0.33164 52 A25 0.00190 -0.00002 0.00282 0.33227 53 A26 -0.00276 -0.00409 0.00106 0.34175 54 A27 -0.00205 -0.01220 -0.00335 0.34419 55 A28 -0.00218 0.01866 -0.00021 0.35027 56 A29 0.03152 0.01447 0.00055 0.35285 57 A30 0.11511 -0.12211 0.00225 0.35663 58 A31 -0.00909 -0.01511 0.00114 0.36212 59 A32 -0.02043 0.01575 -0.00653 0.36461 60 A33 -0.00458 0.00291 0.00692 0.37491 61 A34 0.00823 -0.00380 0.00268 0.41523 62 A35 -0.00934 0.00792 -0.00012 0.92642 63 A36 0.13904 -0.10218 0.00068 0.93767 64 A37 0.00526 0.00102 0.000001000.00000 65 A38 -0.01688 0.01757 0.000001000.00000 66 A39 -0.02077 0.02111 0.000001000.00000 67 A40 -0.01096 -0.00677 0.000001000.00000 68 A41 0.14507 -0.14009 0.000001000.00000 69 A42 -0.01002 0.01624 0.000001000.00000 70 A43 0.00576 0.02389 0.000001000.00000 71 A44 -0.00012 0.01142 0.000001000.00000 72 A45 -0.02428 0.04888 0.000001000.00000 73 A46 0.01746 -0.04271 0.000001000.00000 74 A47 -0.00602 -0.00350 0.000001000.00000 75 A48 0.01853 -0.00239 0.000001000.00000 76 A49 -0.00285 -0.01894 0.000001000.00000 77 A50 -0.03663 0.02457 0.000001000.00000 78 A51 -0.03595 0.01879 0.000001000.00000 79 A52 0.08797 -0.03751 0.000001000.00000 80 A53 0.00188 -0.00131 0.000001000.00000 81 A54 -0.00103 -0.00581 0.000001000.00000 82 A55 0.00135 -0.00928 0.000001000.00000 83 A56 -0.17127 0.18427 0.000001000.00000 84 A57 -0.10725 0.07141 0.000001000.00000 85 D1 -0.00189 0.00215 0.000001000.00000 86 D2 0.04964 -0.03999 0.000001000.00000 87 D3 -0.14329 0.14069 0.000001000.00000 88 D4 -0.04147 0.06583 0.000001000.00000 89 D5 0.01006 0.02369 0.000001000.00000 90 D6 -0.18287 0.20437 0.000001000.00000 91 D7 0.14958 -0.18154 0.000001000.00000 92 D8 0.20111 -0.22368 0.000001000.00000 93 D9 0.00818 -0.04300 0.000001000.00000 94 D10 0.00529 -0.00601 0.000001000.00000 95 D11 0.01208 -0.02881 0.000001000.00000 96 D12 0.01524 -0.01729 0.000001000.00000 97 D13 0.02203 -0.04008 0.000001000.00000 98 D14 -0.13225 0.15314 0.000001000.00000 99 D15 -0.12546 0.13035 0.000001000.00000 100 D16 -0.00705 -0.01899 0.000001000.00000 101 D17 0.00761 -0.02761 0.000001000.00000 102 D18 -0.00839 -0.01608 0.000001000.00000 103 D19 -0.02590 0.01435 0.000001000.00000 104 D20 -0.01124 0.00573 0.000001000.00000 105 D21 -0.02724 0.01726 0.000001000.00000 106 D22 0.00775 -0.01731 0.000001000.00000 107 D23 0.02241 -0.02593 0.000001000.00000 108 D24 0.00641 -0.01440 0.000001000.00000 109 D25 -0.00206 0.00218 0.000001000.00000 110 D26 -0.00012 0.00913 0.000001000.00000 111 D27 0.03348 -0.02199 0.000001000.00000 112 D28 -0.05441 0.02773 0.000001000.00000 113 D29 -0.05248 0.03467 0.000001000.00000 114 D30 0.13045 -0.12836 0.000001000.00000 115 D31 0.13238 -0.12142 0.000001000.00000 116 D32 0.16599 -0.15254 0.000001000.00000 117 D33 -0.03644 0.00149 0.000001000.00000 118 D34 -0.03171 0.00324 0.000001000.00000 119 D35 -0.02283 0.00535 0.000001000.00000 120 D36 0.00885 -0.02812 0.000001000.00000 121 D37 0.01358 -0.02637 0.000001000.00000 122 D38 0.02246 -0.02426 0.000001000.00000 123 D39 -0.02491 0.00371 0.000001000.00000 124 D40 -0.02018 0.00545 0.000001000.00000 125 D41 -0.01130 0.00756 0.000001000.00000 126 D42 0.09625 -0.11169 0.000001000.00000 127 D43 -0.06309 0.04410 0.000001000.00000 128 D44 0.00562 -0.00658 0.000001000.00000 129 D45 0.00390 -0.01288 0.000001000.00000 130 D46 0.04232 -0.06088 0.000001000.00000 131 D47 -0.01777 -0.02102 0.000001000.00000 132 D48 -0.03793 -0.00306 0.000001000.00000 133 D49 -0.02573 -0.01711 0.000001000.00000 134 D50 -0.00693 0.00828 0.000001000.00000 135 D51 -0.01296 0.02901 0.000001000.00000 136 D52 -0.11896 0.00164 0.000001000.00000 137 D53 -0.05996 -0.01971 0.000001000.00000 138 D54 -0.04592 0.03407 0.000001000.00000 139 D55 0.01307 0.01272 0.000001000.00000 140 D56 0.08737 0.01247 0.000001000.00000 141 D57 -0.06736 0.12466 0.000001000.00000 142 D58 0.08801 -0.02426 0.000001000.00000 143 D59 0.08195 0.01644 0.000001000.00000 144 D60 0.00963 -0.01815 0.000001000.00000 145 D61 -0.14511 0.09405 0.000001000.00000 146 D62 0.01027 -0.05488 0.000001000.00000 147 D63 0.00421 -0.01417 0.000001000.00000 148 D64 0.07260 0.01163 0.000001000.00000 149 D65 0.22490 -0.12148 0.000001000.00000 150 D66 0.06524 0.02019 0.000001000.00000 151 D67 0.01281 0.03085 0.000001000.00000 152 D68 0.16512 -0.10225 0.000001000.00000 153 D69 0.00545 0.03941 0.000001000.00000 154 D70 -0.03575 0.05779 0.000001000.00000 155 D71 0.03687 0.01472 0.000001000.00000 156 D72 0.00087 0.03880 0.000001000.00000 157 D73 -0.14229 0.11469 0.000001000.00000 158 D74 -0.06967 0.07162 0.000001000.00000 159 D75 -0.10566 0.09570 0.000001000.00000 160 D76 0.01617 -0.02559 0.000001000.00000 161 D77 0.08879 -0.06866 0.000001000.00000 162 D78 0.05280 -0.04458 0.000001000.00000 163 D79 0.05547 -0.06619 0.000001000.00000 164 D80 0.02804 -0.02328 0.000001000.00000 165 D81 0.02112 -0.04198 0.000001000.00000 166 D82 0.12499 -0.11645 0.000001000.00000 167 D83 0.09755 -0.07354 0.000001000.00000 168 D84 0.09064 -0.09224 0.000001000.00000 169 D85 0.05823 -0.05393 0.000001000.00000 170 D86 0.03080 -0.01101 0.000001000.00000 171 D87 0.02388 -0.02971 0.000001000.00000 172 D88 -0.01654 -0.01785 0.000001000.00000 173 D89 -0.04397 0.02506 0.000001000.00000 174 D90 -0.05089 0.00636 0.000001000.00000 175 D91 -0.01798 0.00246 0.000001000.00000 176 D92 -0.00231 -0.01084 0.000001000.00000 177 D93 -0.00896 0.01088 0.000001000.00000 178 D94 -0.03092 0.00393 0.000001000.00000 179 D95 -0.12065 0.05604 0.000001000.00000 180 D96 -0.11864 0.04058 0.000001000.00000 181 D97 0.00778 -0.07040 0.000001000.00000 182 D98 -0.08194 -0.01828 0.000001000.00000 183 D99 -0.07994 -0.03375 0.000001000.00000 184 D100 0.00238 -0.04355 0.000001000.00000 185 D101 -0.08735 0.00857 0.000001000.00000 186 D102 -0.08534 -0.00690 0.000001000.00000 187 D103 0.09698 -0.07038 0.000001000.00000 188 D104 0.07245 -0.01784 0.000001000.00000 189 D105 0.09008 -0.03537 0.000001000.00000 RFO step: Lambda0=1.805983029D-03 Lambda=-2.86615485D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.03284025 RMS(Int)= 0.00065698 Iteration 2 RMS(Cart)= 0.00068377 RMS(Int)= 0.00035322 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00035322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57503 -0.00003 0.00000 0.01050 0.01142 2.58645 R2 2.80139 -0.00065 0.00000 0.00182 0.00203 2.80343 R3 4.47998 0.02000 0.00000 0.03653 0.03670 4.51668 R4 2.03272 -0.00117 0.00000 0.00425 0.00425 2.03697 R5 2.80972 -0.00188 0.00000 -0.00513 -0.00501 2.80471 R6 4.36259 0.01568 0.00000 0.05727 0.05713 4.41971 R7 2.01429 0.00037 0.00000 0.00233 0.00258 2.01687 R8 2.63800 0.00031 0.00000 0.00153 0.00110 2.63909 R9 2.27009 0.00047 0.00000 0.00069 0.00069 2.27078 R10 3.91431 0.01839 0.00000 0.12508 0.12489 4.03920 R11 2.64632 0.00022 0.00000 -0.00435 -0.00472 2.64161 R12 2.26747 0.00060 0.00000 0.00074 0.00074 2.26822 R13 2.71191 -0.00113 0.00000 -0.01414 -0.01458 2.69734 R14 2.58351 -0.00010 0.00000 0.00657 0.00635 2.58986 R15 2.05682 -0.00004 0.00000 -0.00028 -0.00028 2.05654 R16 2.57949 -0.00142 0.00000 0.00464 0.00441 2.58391 R17 2.05529 -0.00002 0.00000 0.00046 0.00046 2.05575 R18 2.83835 0.00863 0.00000 0.01415 0.01420 2.85256 R19 2.05416 0.00001 0.00000 -0.00033 -0.00033 2.05383 R20 2.87751 0.00230 0.00000 -0.00220 -0.00223 2.87528 R21 3.94212 0.01776 0.00000 0.17428 0.17461 4.11673 R22 2.05613 0.00002 0.00000 -0.00015 -0.00015 2.05598 R23 2.94675 -0.00035 0.00000 0.00099 0.00098 2.94773 R24 2.06087 0.00191 0.00000 -0.00154 -0.00165 2.05922 R25 2.07367 0.00093 0.00000 -0.00004 -0.00004 2.07363 R26 2.06623 -0.00031 0.00000 0.00092 0.00092 2.06716 R27 2.08081 0.00113 0.00000 -0.00195 -0.00195 2.07887 A1 1.88048 0.00016 0.00000 -0.00273 -0.00304 1.87744 A2 1.81192 -0.00276 0.00000 -0.00357 -0.00394 1.80798 A3 2.25838 0.00037 0.00000 -0.00377 -0.00494 2.25344 A4 1.95219 -0.00288 0.00000 -0.05518 -0.05561 1.89658 A5 2.08590 -0.00045 0.00000 -0.00264 -0.00156 2.08434 A6 1.31830 0.00508 0.00000 0.07523 0.07555 1.39384 A7 1.88196 0.00044 0.00000 -0.00148 -0.00192 1.88004 A8 1.95759 -0.00030 0.00000 -0.01313 -0.01333 1.94425 A9 2.24425 0.00010 0.00000 -0.00162 -0.00202 2.24223 A10 1.93571 -0.00405 0.00000 -0.04278 -0.04364 1.89207 A11 2.11919 0.00017 0.00000 0.00130 0.00214 2.12133 A12 1.12681 0.00190 0.00000 0.06130 0.06148 1.18829 A13 1.88218 -0.00022 0.00000 0.00229 0.00283 1.88501 A14 2.27119 0.00040 0.00000 0.00103 0.00089 2.27208 A15 1.39947 0.00467 0.00000 0.05024 0.05032 1.44980 A16 2.12979 -0.00017 0.00000 -0.00332 -0.00371 2.12608 A17 1.78106 0.00012 0.00000 -0.02542 -0.02591 1.75514 A18 1.54905 -0.00320 0.00000 -0.02286 -0.02273 1.52632 A19 1.89412 0.00025 0.00000 0.00042 0.00021 1.89432 A20 1.88416 -0.00059 0.00000 0.00151 0.00191 1.88607 A21 2.26771 0.00084 0.00000 0.00027 -0.00003 2.26768 A22 2.12795 0.00000 0.00000 -0.00005 -0.00039 2.12757 A23 2.07444 0.00020 0.00000 -0.00194 -0.00259 2.07186 A24 2.06482 0.00050 0.00000 0.00579 0.00598 2.07080 A25 2.09637 0.00000 0.00000 0.00204 0.00229 2.09866 A26 2.10440 0.00032 0.00000 -0.00017 -0.00078 2.10362 A27 2.07363 -0.00048 0.00000 0.00005 0.00021 2.07384 A28 2.09716 0.00000 0.00000 -0.00285 -0.00270 2.09446 A29 1.64881 -0.00106 0.00000 -0.01033 -0.01047 1.63834 A30 1.51287 0.00669 0.00000 0.07137 0.07173 1.58461 A31 1.65593 -0.00096 0.00000 -0.00022 0.00003 1.65595 A32 2.11385 -0.00012 0.00000 -0.00534 -0.00607 2.10779 A33 2.09297 0.00048 0.00000 0.00452 0.00408 2.09705 A34 2.06994 -0.00093 0.00000 -0.00660 -0.00759 2.06236 A35 1.78264 -0.00218 0.00000 -0.02832 -0.02873 1.75391 A36 1.40698 0.00598 0.00000 0.06128 0.06156 1.46854 A37 1.76569 -0.00184 0.00000 -0.01159 -0.01176 1.75393 A38 2.10153 0.00049 0.00000 0.00389 0.00418 2.10571 A39 1.64468 -0.00173 0.00000 -0.02678 -0.02685 1.61783 A40 2.11967 0.00032 0.00000 -0.00283 -0.00328 2.11640 A41 1.87070 0.00412 0.00000 0.05301 0.05275 1.92345 A42 2.02385 -0.00128 0.00000 -0.00578 -0.00577 2.01808 A43 1.45362 -0.00075 0.00000 -0.00986 -0.00967 1.44395 A44 1.98059 0.00056 0.00000 -0.00133 -0.00164 1.97895 A45 1.87918 -0.00198 0.00000 -0.00594 -0.00577 1.87341 A46 1.88797 0.00043 0.00000 0.00236 0.00239 1.89035 A47 2.00008 -0.00012 0.00000 -0.00650 -0.00659 1.99348 A48 1.84637 0.00067 0.00000 0.01421 0.01433 1.86070 A49 1.86319 0.00059 0.00000 -0.00192 -0.00195 1.86124 A50 2.00988 -0.00299 0.00000 -0.01240 -0.01292 1.99696 A51 1.98370 -0.00100 0.00000 -0.01650 -0.01669 1.96702 A52 1.77882 0.00603 0.00000 0.03478 0.03487 1.81369 A53 1.97480 0.00049 0.00000 -0.00689 -0.00738 1.96742 A54 1.86880 -0.00083 0.00000 0.00454 0.00472 1.87353 A55 1.82125 -0.00080 0.00000 0.00554 0.00569 1.82693 A56 1.53518 -0.00013 0.00000 -0.05407 -0.05371 1.48147 A57 2.21087 -0.00130 0.00000 -0.03077 -0.03092 2.17995 D1 -0.01777 -0.00094 0.00000 -0.00337 -0.00340 -0.02116 D2 -2.15399 0.00404 0.00000 0.05972 0.05995 -2.09403 D3 2.83010 0.00177 0.00000 -0.00995 -0.00971 2.82039 D4 2.05498 -0.00553 0.00000 -0.06956 -0.06978 1.98520 D5 -0.08124 -0.00056 0.00000 -0.00647 -0.00643 -0.08767 D6 -1.38034 -0.00283 0.00000 -0.07614 -0.07609 -1.45643 D7 -2.78874 -0.00106 0.00000 0.02498 0.02467 -2.76407 D8 1.35823 0.00392 0.00000 0.08807 0.08802 1.44625 D9 0.05913 0.00165 0.00000 0.01840 0.01836 0.07749 D10 0.04806 0.00033 0.00000 0.00202 0.00215 0.05022 D11 -3.00503 -0.00285 0.00000 -0.02068 -0.02041 -3.02544 D12 -1.93257 0.00504 0.00000 0.03673 0.03608 -1.89648 D13 1.29752 0.00187 0.00000 0.01403 0.01352 1.31104 D14 2.86220 0.00062 0.00000 -0.02331 -0.02351 2.83869 D15 -0.19089 -0.00255 0.00000 -0.04601 -0.04608 -0.23697 D16 1.03683 0.00186 0.00000 0.02024 0.02041 1.05724 D17 -1.07458 0.00159 0.00000 0.02136 0.02153 -1.05305 D18 3.14139 0.00206 0.00000 0.02329 0.02305 -3.11874 D19 3.05962 -0.00085 0.00000 -0.01081 -0.00971 3.04990 D20 0.94820 -0.00113 0.00000 -0.00969 -0.00859 0.93961 D21 -1.11901 -0.00066 0.00000 -0.00776 -0.00707 -1.12608 D22 -1.19196 0.00054 0.00000 0.01529 0.01465 -1.17731 D23 2.97980 0.00026 0.00000 0.01641 0.01578 2.99558 D24 0.91259 0.00073 0.00000 0.01834 0.01729 0.92989 D25 -0.01837 0.00122 0.00000 0.00373 0.00365 -0.01471 D26 3.13122 -0.00001 0.00000 0.00255 0.00240 3.13362 D27 -1.75677 -0.00031 0.00000 0.01596 0.01600 -1.74078 D28 2.13126 -0.00143 0.00000 -0.04070 -0.04000 2.09126 D29 -1.00234 -0.00266 0.00000 -0.04188 -0.04125 -1.04359 D30 -2.89155 -0.00123 0.00000 0.01028 0.01021 -2.88133 D31 0.25804 -0.00246 0.00000 0.00910 0.00896 0.26700 D32 1.65323 -0.00277 0.00000 0.02251 0.02256 1.67579 D33 -0.83732 -0.00130 0.00000 -0.02131 -0.02083 -0.85816 D34 1.24467 0.00027 0.00000 -0.00594 -0.00594 1.23873 D35 -3.03474 -0.00003 0.00000 -0.00216 -0.00197 -3.03671 D36 -2.94271 0.00118 0.00000 0.01950 0.01890 -2.92381 D37 -0.86073 0.00275 0.00000 0.03487 0.03380 -0.82693 D38 1.14305 0.00245 0.00000 0.03865 0.03776 1.18082 D39 1.31823 -0.00077 0.00000 -0.00854 -0.00811 1.31012 D40 -2.88296 0.00080 0.00000 0.00683 0.00679 -2.87618 D41 -0.87918 0.00050 0.00000 0.01061 0.01075 -0.86843 D42 1.72629 0.00096 0.00000 0.02807 0.02815 1.75444 D43 -1.74418 0.00403 0.00000 0.02023 0.02035 -1.72382 D44 0.04877 -0.00099 0.00000 -0.00235 -0.00220 0.04658 D45 -3.10003 0.00012 0.00000 -0.00127 -0.00104 -3.10107 D46 1.50488 0.00397 0.00000 0.04398 0.04394 1.54881 D47 0.20947 0.00008 0.00000 -0.00122 -0.00113 0.20833 D48 -1.64617 -0.00048 0.00000 -0.01520 -0.01475 -1.66091 D49 2.49844 0.00045 0.00000 -0.00352 -0.00380 2.49464 D50 -0.05956 0.00045 0.00000 0.00032 0.00013 -0.05943 D51 3.00210 0.00337 0.00000 0.02083 0.02052 3.02261 D52 0.28947 -0.00403 0.00000 -0.05422 -0.05437 0.23510 D53 -2.71675 -0.00265 0.00000 -0.02902 -0.02904 -2.74579 D54 3.10532 -0.00172 0.00000 -0.03429 -0.03445 3.07087 D55 0.09909 -0.00035 0.00000 -0.00909 -0.00912 0.08998 D56 0.89979 0.00580 0.00000 0.05942 0.05940 0.95918 D57 -0.60376 -0.00005 0.00000 0.00311 0.00309 -0.60068 D58 1.36433 0.00393 0.00000 0.05036 0.05006 1.41439 D59 2.84285 0.00201 0.00000 0.02249 0.02247 2.86532 D60 -1.91004 0.00336 0.00000 0.03843 0.03846 -1.87157 D61 2.86960 -0.00249 0.00000 -0.01788 -0.01785 2.85175 D62 -1.44550 0.00148 0.00000 0.02937 0.02913 -1.41637 D63 0.03302 -0.00043 0.00000 0.00150 0.00154 0.03456 D64 -1.30810 -0.00048 0.00000 0.00462 0.00468 -1.30342 D65 0.24205 0.00670 0.00000 0.08155 0.08173 0.32379 D66 -3.02277 0.00119 0.00000 0.01026 0.01024 -3.01254 D67 1.69630 -0.00191 0.00000 -0.02069 -0.02072 1.67558 D68 -3.03673 0.00527 0.00000 0.05624 0.05633 -2.98040 D69 -0.01837 -0.00024 0.00000 -0.01505 -0.01517 -0.03354 D70 1.19641 -0.00229 0.00000 -0.02788 -0.02796 1.16845 D71 -1.12201 0.00110 0.00000 0.01261 0.01233 -1.10967 D72 -3.07075 -0.00091 0.00000 -0.00652 -0.00665 -3.07740 D73 -0.43059 -0.00508 0.00000 -0.05886 -0.05864 -0.48923 D74 -2.74901 -0.00169 0.00000 -0.01837 -0.01834 -2.76735 D75 1.58543 -0.00370 0.00000 -0.03750 -0.03732 1.54811 D76 2.83264 0.00026 0.00000 0.01075 0.01067 2.84331 D77 0.51422 0.00366 0.00000 0.05124 0.05097 0.56519 D78 -1.43452 0.00164 0.00000 0.03211 0.03199 -1.40253 D79 -1.34797 -0.00023 0.00000 0.01251 0.01244 -1.33554 D80 0.88474 -0.00156 0.00000 -0.00179 -0.00196 0.88278 D81 2.89224 -0.00167 0.00000 -0.00587 -0.00598 2.88626 D82 0.37349 0.00060 0.00000 0.01414 0.01433 0.38782 D83 2.60620 -0.00073 0.00000 -0.00016 -0.00006 2.60614 D84 -1.66948 -0.00083 0.00000 -0.00424 -0.00408 -1.67356 D85 -1.47182 -0.00034 0.00000 0.00899 0.00889 -1.46293 D86 0.76089 -0.00167 0.00000 -0.00532 -0.00551 0.75539 D87 2.76840 -0.00178 0.00000 -0.00940 -0.00952 2.75887 D88 -3.05705 -0.00110 0.00000 -0.00384 -0.00372 -3.06077 D89 -0.82434 -0.00243 0.00000 -0.01814 -0.01811 -0.84245 D90 1.18316 -0.00253 0.00000 -0.02222 -0.02213 1.16103 D91 -1.89085 0.00042 0.00000 0.00575 0.00608 -1.88477 D92 0.26729 0.00145 0.00000 0.01433 0.01447 0.28177 D93 2.27697 -0.00004 0.00000 0.00626 0.00648 2.28345 D94 0.12652 0.00130 0.00000 0.01089 0.01076 0.13728 D95 2.44908 -0.00276 0.00000 -0.03385 -0.03387 2.41520 D96 -1.83726 -0.00398 0.00000 -0.02804 -0.02806 -1.86532 D97 -2.04203 0.00367 0.00000 0.02567 0.02550 -2.01652 D98 0.28053 -0.00039 0.00000 -0.01907 -0.01913 0.26140 D99 2.27738 -0.00161 0.00000 -0.01326 -0.01332 2.26406 D100 2.19364 0.00257 0.00000 0.02224 0.02213 2.21577 D101 -1.76699 -0.00149 0.00000 -0.02250 -0.02250 -1.78949 D102 0.22986 -0.00271 0.00000 -0.01669 -0.01669 0.21317 D103 -0.98673 0.00347 0.00000 0.03837 0.03837 -0.94836 D104 1.23470 0.00250 0.00000 0.02688 0.02670 1.26140 D105 -3.01058 0.00365 0.00000 0.03951 0.03939 -2.97120 Item Value Threshold Converged? Maximum Force 0.020004 0.000015 NO RMS Force 0.003448 0.000010 NO Maximum Displacement 0.178657 0.000060 NO RMS Displacement 0.032954 0.000040 NO Predicted change in Energy=-1.348812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540514 0.698032 0.164961 2 6 0 -1.501504 -0.216020 0.503074 3 6 0 -0.814540 -1.411216 1.052987 4 8 0 0.561503 -1.177103 1.007780 5 6 0 0.776645 0.115199 0.520204 6 8 0 -1.268506 -2.440107 1.476370 7 8 0 1.869905 0.610044 0.495672 8 6 0 -3.059990 0.348460 -1.898617 9 6 0 -2.000475 1.257147 -2.197109 10 6 0 -0.702277 0.828253 -2.216127 11 6 0 -2.747700 -0.873988 -1.363504 12 6 0 -1.469960 -1.594235 -1.768083 13 6 0 -0.375969 -0.640389 -2.339539 14 1 0 -0.630955 1.764734 0.038974 15 1 0 -2.547228 -0.057815 0.646334 16 1 0 -3.505907 -1.492318 -0.887599 17 1 0 -4.074475 0.735612 -1.826009 18 1 0 -2.223159 2.320145 -2.259379 19 1 0 0.107795 1.544630 -2.324773 20 1 0 0.627084 -0.881989 -1.976064 21 1 0 -0.327375 -0.810295 -3.425340 22 1 0 -1.145106 -2.184896 -0.911919 23 1 0 -1.713668 -2.306180 -2.566736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368690 0.000000 3 C 2.304910 1.484189 0.000000 4 O 2.332577 2.331181 1.396548 0.000000 5 C 1.483509 2.302164 2.268407 1.397877 0.000000 6 O 3.478172 2.438884 1.201646 2.272375 3.409763 7 O 2.434590 3.471143 3.406220 2.273338 1.200288 8 C 3.275410 2.918156 4.104933 4.887708 4.541462 9 C 2.832573 3.116117 4.369180 4.770809 4.049720 10 C 2.390127 3.020485 3.964207 4.001521 3.191108 11 C 3.111128 2.338812 3.140884 4.082363 4.116777 12 C 3.139269 2.656807 2.901983 3.465003 3.633958 13 C 2.844462 3.086643 3.506530 3.517308 3.174518 14 H 1.077917 2.212833 3.338950 3.318877 2.221235 15 H 2.197709 1.067282 2.235904 3.323801 3.330761 16 H 3.833936 2.753278 3.319022 4.498404 4.786049 17 H 4.056384 3.598668 4.850224 5.760306 5.424297 18 H 3.367487 3.818909 5.184500 5.537094 4.646148 19 H 2.708470 3.699520 4.582248 4.326614 3.253388 20 H 2.905811 3.334745 3.396103 2.999119 2.692231 21 H 3.900094 4.142967 4.544651 4.536210 4.200324 22 H 3.136315 2.450652 2.137454 2.759239 3.321828 23 H 4.226552 3.719881 3.835594 4.385017 4.646927 6 7 8 9 10 6 O 0.000000 7 O 4.484954 0.000000 8 C 4.730334 5.486794 0.000000 9 C 5.263071 4.759165 1.427369 0.000000 10 C 4.963601 3.744007 2.426896 1.367344 0.000000 11 C 3.564495 5.194339 1.370493 2.407276 2.794342 12 C 3.358952 4.597622 2.513821 2.931874 2.580412 13 C 4.312397 3.827003 2.894167 2.501988 1.509508 14 H 4.489239 2.792164 3.414719 2.670824 2.442860 15 H 2.828321 4.469876 2.627691 3.180131 3.518898 16 H 3.390076 5.935715 2.146966 3.397161 3.874323 17 H 5.372556 6.382916 1.088273 2.170528 3.395953 18 H 6.125943 5.221870 2.172091 1.087856 2.130891 19 H 5.676356 3.454474 3.412813 2.131606 1.086838 20 H 4.235599 3.143286 3.887739 3.395412 2.179394 21 H 5.250598 4.713782 3.337781 2.929527 2.070649 22 H 2.405054 4.345491 3.325394 3.772403 3.313023 23 H 4.069743 5.542986 3.050587 3.593909 3.312176 11 12 13 14 15 11 C 0.000000 12 C 1.521531 0.000000 13 C 2.575329 1.559872 0.000000 14 H 3.662022 3.905388 3.392191 0.000000 15 H 2.178480 3.057858 3.737538 2.713424 0.000000 16 H 1.087978 2.220522 3.553930 4.442102 2.308639 17 H 2.136599 3.495002 3.979452 4.049084 3.012390 18 H 3.358604 4.016348 3.490458 2.850618 3.768671 19 H 3.863625 3.556921 2.237979 2.486262 4.294700 20 H 3.429935 2.224442 1.093892 3.556428 4.199105 21 H 3.180125 2.160223 1.100088 4.327171 4.698138 22 H 2.119131 1.089691 2.239458 4.094890 2.986397 23 H 2.137326 1.097318 2.148468 4.953214 4.009212 16 17 18 19 20 16 H 0.000000 17 H 2.483457 0.000000 18 H 4.249953 2.475061 0.000000 19 H 4.934305 4.288899 2.457447 0.000000 20 H 4.317275 4.974314 4.296256 2.505940 0.000000 21 H 4.124118 4.357574 3.840979 2.635581 1.736817 22 H 2.460414 4.236287 4.824235 4.180344 2.443487 23 H 2.587275 3.921044 4.664433 4.266733 2.802914 21 22 23 21 H 0.000000 22 H 2.979177 0.000000 23 H 2.212845 1.753964 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467706 -0.758001 -0.953302 2 6 0 0.335543 0.603393 -1.002836 3 6 0 1.448176 1.194084 -0.218012 4 8 0 2.213372 0.147514 0.301134 5 6 0 1.684345 -1.061261 -0.160445 6 8 0 1.720588 2.344720 -0.004046 7 8 0 2.229991 -2.110971 0.042216 8 6 0 -2.562342 0.458025 -0.691759 9 6 0 -2.338149 -0.949576 -0.615744 10 6 0 -1.449461 -1.463584 0.287395 11 6 0 -1.686775 1.299365 -0.056322 12 6 0 -1.033304 0.891708 1.255870 13 6 0 -1.002967 -0.651804 1.479147 14 1 0 0.072416 -1.504386 -1.623048 15 1 0 -0.241333 1.190181 -1.682529 16 1 0 -1.657679 2.362382 -0.286204 17 1 0 -3.225399 0.839702 -1.465721 18 1 0 -2.766729 -1.591070 -1.382709 19 1 0 -1.193270 -2.519462 0.260873 20 1 0 -0.053096 -1.000011 1.895195 21 1 0 -1.748786 -0.885937 2.253181 22 1 0 -0.053920 1.368025 1.292671 23 1 0 -1.620439 1.316376 2.079906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2442688 0.8012169 0.6131509 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.2052498606 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.002143 0.005752 -0.002710 Ang= 0.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.661486215 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002077410 0.004422823 0.011225777 2 6 0.004644928 0.010255870 0.021169118 3 6 -0.000745538 0.004222499 0.002224264 4 8 0.000072214 -0.001603011 -0.002578880 5 6 -0.001569413 0.002046814 0.002971602 6 8 -0.000289835 0.000004589 0.001228660 7 8 0.001100001 -0.000842748 -0.002528306 8 6 -0.001484582 0.002440917 0.011216820 9 6 0.002545459 -0.001084109 -0.012156620 10 6 -0.000049248 -0.000656510 0.005117703 11 6 0.003340437 -0.009226684 -0.024290246 12 6 -0.002668666 -0.001399347 -0.004444522 13 6 -0.001935487 -0.001054991 -0.014754922 14 1 -0.000252652 -0.000861240 0.003803770 15 1 -0.002136802 0.003088199 0.011712565 16 1 -0.001371919 0.000204054 -0.001748136 17 1 0.000393301 0.000500788 0.002111788 18 1 -0.000458520 -0.000234029 -0.002478207 19 1 0.000479949 -0.000724386 -0.001886270 20 1 -0.000790712 0.001302563 0.002529665 21 1 0.001569930 -0.003140269 0.000074397 22 1 0.004494386 -0.005894003 -0.010305751 23 1 -0.002809821 -0.001767786 0.001785731 ------------------------------------------------------------------- Cartesian Forces: Max 0.024290246 RMS 0.005922219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013837692 RMS 0.002366534 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02630 0.00254 0.00598 0.00785 0.00934 Eigenvalues --- 0.01167 0.01250 0.01376 0.01442 0.01680 Eigenvalues --- 0.01795 0.01829 0.01941 0.02314 0.02551 Eigenvalues --- 0.02852 0.02970 0.03419 0.03719 0.03897 Eigenvalues --- 0.04113 0.04295 0.04590 0.04910 0.05179 Eigenvalues --- 0.05948 0.06016 0.07184 0.08155 0.08656 Eigenvalues --- 0.09430 0.09941 0.10589 0.11167 0.11495 Eigenvalues --- 0.12743 0.13436 0.15425 0.16428 0.18104 Eigenvalues --- 0.18706 0.20788 0.22856 0.23408 0.25938 Eigenvalues --- 0.26989 0.28915 0.30249 0.31148 0.32254 Eigenvalues --- 0.33163 0.33222 0.34216 0.34409 0.35026 Eigenvalues --- 0.35289 0.35675 0.36208 0.36459 0.37461 Eigenvalues --- 0.41508 0.92641 0.937631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D8 D6 D7 1 0.48140 0.42068 -0.20309 0.18812 -0.17841 A56 A6 D14 D32 D3 1 0.16916 -0.16251 0.15197 -0.14743 0.14247 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05088 -0.07586 0.00969 -0.02630 2 R2 0.00592 -0.00722 -0.00104 0.00254 3 R3 -0.10372 0.48140 -0.00245 0.00598 4 R4 0.00236 -0.01743 0.00141 0.00785 5 R5 0.00481 0.00730 -0.00009 0.00934 6 R6 -0.09963 0.42068 0.00328 0.01167 7 R7 -0.00022 0.00997 -0.00484 0.01250 8 R8 -0.00028 -0.00661 -0.00572 0.01376 9 R9 0.00031 -0.00066 -0.00441 0.01442 10 R10 0.37740 0.10969 0.00352 0.01680 11 R11 -0.00057 0.00506 0.00740 0.01795 12 R12 0.00019 0.00089 -0.00385 0.01829 13 R13 -0.05754 0.11013 0.00421 0.01941 14 R14 0.04075 -0.05959 -0.01415 0.02314 15 R15 -0.00022 -0.00023 0.01275 0.02551 16 R16 0.03816 -0.07417 0.00188 0.02852 17 R17 -0.00026 -0.00080 0.00111 0.02970 18 R18 0.06385 -0.01183 0.00517 0.03419 19 R19 0.00099 0.00242 0.00218 0.03719 20 R20 0.01206 -0.03180 0.00124 0.03897 21 R21 0.25002 0.11276 0.00273 0.04113 22 R22 0.00109 0.00243 0.01349 0.04295 23 R23 0.00746 0.00475 -0.00197 0.04590 24 R24 -0.00299 0.01200 0.00128 0.04910 25 R25 -0.00044 -0.00134 0.00161 0.05179 26 R26 -0.00027 -0.00035 -0.00093 0.05948 27 R27 -0.00249 0.00395 0.00018 0.06016 28 A1 -0.00717 0.01626 0.00547 0.07184 29 A2 0.01193 -0.02304 -0.00053 0.08155 30 A3 -0.03436 0.01834 0.00943 0.08656 31 A4 -0.03456 0.04395 -0.00063 0.09430 32 A5 -0.01314 0.02791 -0.00219 0.09941 33 A6 0.14449 -0.16251 0.00059 0.10589 34 A7 -0.01050 0.00410 -0.00123 0.11167 35 A8 -0.02440 -0.00156 -0.00137 0.11495 36 A9 -0.02561 0.02871 -0.00046 0.12743 37 A10 -0.02288 0.01887 0.00195 0.13436 38 A11 -0.00364 0.00506 -0.00089 0.15425 39 A12 0.16865 -0.13085 0.00010 0.16428 40 A13 0.00742 -0.00138 -0.00142 0.18104 41 A14 -0.00122 -0.00386 0.00191 0.18706 42 A15 0.04161 -0.04727 -0.00085 0.20788 43 A16 -0.00621 0.00519 0.00072 0.22856 44 A17 -0.04487 0.02889 -0.00034 0.23408 45 A18 -0.00253 0.01260 -0.00119 0.25938 46 A19 0.00498 -0.01314 -0.00129 0.26989 47 A20 0.00496 -0.00536 -0.00081 0.28915 48 A21 -0.00154 0.00352 -0.00135 0.30249 49 A22 -0.00353 0.00354 0.00023 0.31148 50 A23 -0.00241 0.02266 0.00109 0.32254 51 A24 0.02049 -0.01246 -0.00082 0.33163 52 A25 0.00277 0.00083 0.00169 0.33222 53 A26 -0.00716 -0.00242 0.00074 0.34216 54 A27 0.00137 -0.01340 -0.00207 0.34409 55 A28 -0.00102 0.01728 -0.00004 0.35026 56 A29 0.03197 0.01156 0.00019 0.35289 57 A30 0.11542 -0.10932 0.00089 0.35675 58 A31 -0.00096 -0.01407 0.00069 0.36208 59 A32 -0.02613 0.01894 -0.00264 0.36459 60 A33 -0.00535 0.00532 0.00245 0.37461 61 A34 0.00343 -0.00301 0.00086 0.41508 62 A35 -0.00955 -0.00367 -0.00009 0.92641 63 A36 0.13856 -0.09314 0.00079 0.93763 64 A37 0.00851 -0.00168 0.000001000.00000 65 A38 -0.01890 0.02269 0.000001000.00000 66 A39 -0.02048 0.00833 0.000001000.00000 67 A40 -0.01283 -0.01001 0.000001000.00000 68 A41 0.14374 -0.13023 0.000001000.00000 69 A42 -0.00941 0.01817 0.000001000.00000 70 A43 0.00935 0.01927 0.000001000.00000 71 A44 -0.00219 0.01481 0.000001000.00000 72 A45 -0.02073 0.05176 0.000001000.00000 73 A46 0.01533 -0.04480 0.000001000.00000 74 A47 -0.00662 -0.00666 0.000001000.00000 75 A48 0.01913 -0.00010 0.000001000.00000 76 A49 -0.00298 -0.02171 0.000001000.00000 77 A50 -0.03539 0.02159 0.000001000.00000 78 A51 -0.03501 0.01569 0.000001000.00000 79 A52 0.08160 -0.03039 0.000001000.00000 80 A53 -0.00162 -0.00401 0.000001000.00000 81 A54 0.00120 -0.00202 0.000001000.00000 82 A55 0.00327 -0.00744 0.000001000.00000 83 A56 -0.17223 0.16916 0.000001000.00000 84 A57 -0.10889 0.06345 0.000001000.00000 85 D1 -0.00154 0.00285 0.000001000.00000 86 D2 0.04706 -0.02184 0.000001000.00000 87 D3 -0.14812 0.14247 0.000001000.00000 88 D4 -0.03797 0.04850 0.000001000.00000 89 D5 0.01063 0.02381 0.000001000.00000 90 D6 -0.18455 0.18812 0.000001000.00000 91 D7 0.15307 -0.17841 0.000001000.00000 92 D8 0.20167 -0.20309 0.000001000.00000 93 D9 0.00649 -0.03878 0.000001000.00000 94 D10 0.00392 -0.00631 0.000001000.00000 95 D11 0.00591 -0.03621 0.000001000.00000 96 D12 0.00998 -0.00841 0.000001000.00000 97 D13 0.01197 -0.03831 0.000001000.00000 98 D14 -0.13892 0.15197 0.000001000.00000 99 D15 -0.13693 0.12207 0.000001000.00000 100 D16 -0.00556 -0.01645 0.000001000.00000 101 D17 0.00882 -0.02659 0.000001000.00000 102 D18 -0.00663 -0.01127 0.000001000.00000 103 D19 -0.02237 0.00928 0.000001000.00000 104 D20 -0.00800 -0.00087 0.000001000.00000 105 D21 -0.02345 0.01445 0.000001000.00000 106 D22 0.00614 -0.00906 0.000001000.00000 107 D23 0.02051 -0.01920 0.000001000.00000 108 D24 0.00506 -0.00388 0.000001000.00000 109 D25 -0.00122 0.00136 0.000001000.00000 110 D26 0.00034 0.00901 0.000001000.00000 111 D27 0.03371 -0.01455 0.000001000.00000 112 D28 -0.04951 0.01259 0.000001000.00000 113 D29 -0.04795 0.02024 0.000001000.00000 114 D30 0.13756 -0.13152 0.000001000.00000 115 D31 0.13911 -0.12387 0.000001000.00000 116 D32 0.17249 -0.14743 0.000001000.00000 117 D33 -0.03602 -0.00609 0.000001000.00000 118 D34 -0.03372 0.00263 0.000001000.00000 119 D35 -0.02184 0.00659 0.000001000.00000 120 D36 0.00552 -0.02199 0.000001000.00000 121 D37 0.00782 -0.01327 0.000001000.00000 122 D38 0.01970 -0.00931 0.000001000.00000 123 D39 -0.02496 -0.00046 0.000001000.00000 124 D40 -0.02266 0.00826 0.000001000.00000 125 D41 -0.01078 0.01222 0.000001000.00000 126 D42 0.09858 -0.10551 0.000001000.00000 127 D43 -0.06764 0.05181 0.000001000.00000 128 D44 0.00394 -0.00592 0.000001000.00000 129 D45 0.00256 -0.01284 0.000001000.00000 130 D46 0.03540 -0.04741 0.000001000.00000 131 D47 -0.01999 -0.02174 0.000001000.00000 132 D48 -0.03725 -0.01087 0.000001000.00000 133 D49 -0.02758 -0.02041 0.000001000.00000 134 D50 -0.00508 0.00810 0.000001000.00000 135 D51 -0.00682 0.03514 0.000001000.00000 136 D52 -0.11487 -0.01834 0.000001000.00000 137 D53 -0.06655 -0.03033 0.000001000.00000 138 D54 -0.04036 0.02096 0.000001000.00000 139 D55 0.00796 0.00897 0.000001000.00000 140 D56 0.08276 0.03221 0.000001000.00000 141 D57 -0.07117 0.13986 0.000001000.00000 142 D58 0.08246 -0.00442 0.000001000.00000 143 D59 0.08132 0.02344 0.000001000.00000 144 D60 0.00387 -0.00544 0.000001000.00000 145 D61 -0.15007 0.10222 0.000001000.00000 146 D62 0.00357 -0.04206 0.000001000.00000 147 D63 0.00243 -0.01420 0.000001000.00000 148 D64 0.07100 0.01495 0.000001000.00000 149 D65 0.22237 -0.10390 0.000001000.00000 150 D66 0.05386 0.02367 0.000001000.00000 151 D67 0.02232 0.02424 0.000001000.00000 152 D68 0.17370 -0.09462 0.000001000.00000 153 D69 0.00518 0.03296 0.000001000.00000 154 D70 -0.03644 0.05155 0.000001000.00000 155 D71 0.03254 0.02211 0.000001000.00000 156 D72 -0.00124 0.04080 0.000001000.00000 157 D73 -0.14111 0.10229 0.000001000.00000 158 D74 -0.07213 0.07285 0.000001000.00000 159 D75 -0.10591 0.09154 0.000001000.00000 160 D76 0.02501 -0.02365 0.000001000.00000 161 D77 0.09399 -0.05310 0.000001000.00000 162 D78 0.06021 -0.03441 0.000001000.00000 163 D79 0.05742 -0.06614 0.000001000.00000 164 D80 0.03107 -0.02391 0.000001000.00000 165 D81 0.02467 -0.04512 0.000001000.00000 166 D82 0.12744 -0.12507 0.000001000.00000 167 D83 0.10109 -0.08284 0.000001000.00000 168 D84 0.09468 -0.10404 0.000001000.00000 169 D85 0.06042 -0.05428 0.000001000.00000 170 D86 0.03408 -0.01205 0.000001000.00000 171 D87 0.02767 -0.03325 0.000001000.00000 172 D88 -0.01736 -0.02001 0.000001000.00000 173 D89 -0.04370 0.02222 0.000001000.00000 174 D90 -0.05011 0.00101 0.000001000.00000 175 D91 -0.01803 0.00293 0.000001000.00000 176 D92 -0.00470 -0.00784 0.000001000.00000 177 D93 -0.00736 0.01445 0.000001000.00000 178 D94 -0.03050 0.01015 0.000001000.00000 179 D95 -0.11585 0.04925 0.000001000.00000 180 D96 -0.11203 0.03687 0.000001000.00000 181 D97 0.00502 -0.06733 0.000001000.00000 182 D98 -0.08034 -0.02823 0.000001000.00000 183 D99 -0.07652 -0.04061 0.000001000.00000 184 D100 -0.00019 -0.03663 0.000001000.00000 185 D101 -0.08554 0.00247 0.000001000.00000 186 D102 -0.08173 -0.00991 0.000001000.00000 187 D103 0.09628 -0.06224 0.000001000.00000 188 D104 0.07219 -0.00660 0.000001000.00000 189 D105 0.09008 -0.02490 0.000001000.00000 RFO step: Lambda0=3.185195802D-03 Lambda=-1.92969270D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.03407058 RMS(Int)= 0.00075968 Iteration 2 RMS(Cart)= 0.00073416 RMS(Int)= 0.00042388 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00042388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58645 -0.00103 0.00000 0.01268 0.01334 2.59979 R2 2.80343 -0.00087 0.00000 -0.00055 -0.00038 2.80304 R3 4.51668 0.01325 0.00000 -0.02035 -0.02016 4.49652 R4 2.03697 -0.00128 0.00000 0.00321 0.00321 2.04017 R5 2.80471 -0.00113 0.00000 -0.00591 -0.00602 2.79869 R6 4.41971 0.01144 0.00000 0.00543 0.00503 4.42474 R7 2.01687 0.00079 0.00000 0.00276 0.00340 2.02027 R8 2.63909 0.00004 0.00000 0.00211 0.00180 2.64089 R9 2.27078 0.00054 0.00000 0.00090 0.00090 2.27169 R10 4.03920 0.01252 0.00000 0.10651 0.10650 4.14570 R11 2.64161 0.00032 0.00000 -0.00156 -0.00181 2.63979 R12 2.26822 0.00071 0.00000 0.00080 0.00080 2.26902 R13 2.69734 0.00115 0.00000 -0.01417 -0.01449 2.68284 R14 2.58986 -0.00111 0.00000 0.00748 0.00744 2.59730 R15 2.05654 -0.00005 0.00000 -0.00020 -0.00020 2.05634 R16 2.58391 -0.00106 0.00000 0.01198 0.01169 2.59560 R17 2.05575 0.00001 0.00000 0.00016 0.00016 2.05591 R18 2.85256 0.00316 0.00000 0.00711 0.00725 2.85981 R19 2.05383 0.00007 0.00000 -0.00013 -0.00013 2.05369 R20 2.87528 0.00069 0.00000 -0.00175 -0.00172 2.87356 R21 4.11673 0.01384 0.00000 0.16649 0.16658 4.28331 R22 2.05598 0.00008 0.00000 -0.00029 -0.00029 2.05569 R23 2.94773 0.00014 0.00000 0.00017 0.00015 2.94788 R24 2.05922 0.00164 0.00000 -0.00016 -0.00006 2.05916 R25 2.07363 0.00047 0.00000 0.00002 0.00002 2.07365 R26 2.06716 -0.00017 0.00000 0.00068 0.00068 2.06784 R27 2.07887 0.00048 0.00000 -0.00129 -0.00129 2.07757 A1 1.87744 0.00025 0.00000 -0.00170 -0.00180 1.87564 A2 1.80798 -0.00108 0.00000 0.00612 0.00573 1.81371 A3 2.25344 0.00023 0.00000 -0.00961 -0.01163 2.24181 A4 1.89658 -0.00295 0.00000 -0.06169 -0.06196 1.83462 A5 2.08434 -0.00027 0.00000 -0.00443 -0.00329 2.08106 A6 1.39384 0.00309 0.00000 0.08364 0.08419 1.47803 A7 1.88004 0.00051 0.00000 -0.00156 -0.00206 1.87798 A8 1.94425 -0.00067 0.00000 -0.01622 -0.01653 1.92772 A9 2.24223 0.00011 0.00000 -0.00534 -0.00600 2.23623 A10 1.89207 -0.00310 0.00000 -0.04378 -0.04476 1.84732 A11 2.12133 -0.00008 0.00000 -0.00056 0.00029 2.12162 A12 1.18829 0.00178 0.00000 0.08035 0.08077 1.26906 A13 1.88501 -0.00040 0.00000 0.00161 0.00223 1.88724 A14 2.27208 0.00042 0.00000 0.00154 0.00135 2.27342 A15 1.44980 0.00343 0.00000 0.05472 0.05465 1.50445 A16 2.12608 -0.00002 0.00000 -0.00316 -0.00358 2.12249 A17 1.75514 -0.00081 0.00000 -0.03712 -0.03756 1.71758 A18 1.52632 -0.00201 0.00000 -0.01995 -0.01972 1.50661 A19 1.89432 0.00009 0.00000 0.00108 0.00080 1.89513 A20 1.88607 -0.00044 0.00000 0.00022 0.00044 1.88651 A21 2.26768 0.00056 0.00000 0.00126 0.00108 2.26876 A22 2.12757 0.00000 0.00000 -0.00041 -0.00061 2.12696 A23 2.07186 0.00040 0.00000 -0.00112 -0.00162 2.07024 A24 2.07080 0.00027 0.00000 0.00449 0.00466 2.07546 A25 2.09866 -0.00015 0.00000 0.00040 0.00061 2.09927 A26 2.10362 -0.00050 0.00000 -0.00560 -0.00639 2.09723 A27 2.07384 0.00001 0.00000 0.00340 0.00363 2.07747 A28 2.09446 0.00032 0.00000 -0.00153 -0.00131 2.09315 A29 1.63834 -0.00081 0.00000 -0.01370 -0.01387 1.62446 A30 1.58461 0.00402 0.00000 0.07055 0.07091 1.65552 A31 1.65595 -0.00022 0.00000 0.00717 0.00736 1.66331 A32 2.10779 -0.00009 0.00000 -0.00683 -0.00753 2.10025 A33 2.09705 0.00000 0.00000 0.00058 0.00026 2.09731 A34 2.06236 -0.00048 0.00000 -0.00589 -0.00723 2.05513 A35 1.75391 -0.00173 0.00000 -0.02861 -0.02898 1.72493 A36 1.46854 0.00384 0.00000 0.06562 0.06609 1.53463 A37 1.75393 -0.00107 0.00000 -0.01113 -0.01159 1.74234 A38 2.10571 0.00039 0.00000 0.00097 0.00116 2.10687 A39 1.61783 -0.00137 0.00000 -0.02718 -0.02700 1.59083 A40 2.11640 -0.00004 0.00000 -0.00411 -0.00457 2.11182 A41 1.92345 0.00263 0.00000 0.06108 0.06035 1.98380 A42 2.01808 -0.00059 0.00000 -0.00344 -0.00342 2.01466 A43 1.44395 -0.00047 0.00000 -0.01252 -0.01220 1.43176 A44 1.97895 0.00005 0.00000 -0.00313 -0.00361 1.97534 A45 1.87341 -0.00070 0.00000 -0.00281 -0.00230 1.87112 A46 1.89035 -0.00009 0.00000 0.00315 0.00313 1.89349 A47 1.99348 -0.00019 0.00000 -0.00827 -0.00862 1.98486 A48 1.86070 0.00095 0.00000 0.01372 0.01400 1.87470 A49 1.86124 0.00001 0.00000 -0.00190 -0.00193 1.85931 A50 1.99696 -0.00111 0.00000 -0.00976 -0.01018 1.98678 A51 1.96702 -0.00073 0.00000 -0.01216 -0.01219 1.95483 A52 1.81369 0.00269 0.00000 0.02215 0.02216 1.83584 A53 1.96742 -0.00022 0.00000 -0.00765 -0.00799 1.95943 A54 1.87353 -0.00007 0.00000 0.00711 0.00736 1.88089 A55 1.82693 -0.00015 0.00000 0.00612 0.00619 1.83313 A56 1.48147 -0.00063 0.00000 -0.07690 -0.07610 1.40537 A57 2.17995 -0.00144 0.00000 -0.04520 -0.04532 2.13463 D1 -0.02116 -0.00049 0.00000 -0.00382 -0.00392 -0.02509 D2 -2.09403 0.00336 0.00000 0.05999 0.06031 -2.03372 D3 2.82039 0.00150 0.00000 -0.03127 -0.03097 2.78942 D4 1.98520 -0.00422 0.00000 -0.07127 -0.07163 1.91357 D5 -0.08767 -0.00036 0.00000 -0.00746 -0.00739 -0.09506 D6 -1.45643 -0.00222 0.00000 -0.09871 -0.09867 -1.55511 D7 -2.76407 -0.00101 0.00000 0.04087 0.04020 -2.72386 D8 1.44625 0.00284 0.00000 0.10468 0.10444 1.55069 D9 0.07749 0.00099 0.00000 0.01342 0.01316 0.09064 D10 0.05022 0.00018 0.00000 0.00580 0.00601 0.05623 D11 -3.02544 -0.00198 0.00000 -0.01312 -0.01283 -3.03827 D12 -1.89648 0.00270 0.00000 0.02878 0.02841 -1.86808 D13 1.31104 0.00054 0.00000 0.00986 0.00956 1.32060 D14 2.83869 0.00075 0.00000 -0.03526 -0.03562 2.80307 D15 -0.23697 -0.00141 0.00000 -0.05418 -0.05446 -0.29143 D16 1.05724 0.00157 0.00000 0.02181 0.02215 1.07940 D17 -1.05305 0.00135 0.00000 0.02330 0.02393 -1.02912 D18 -3.11874 0.00143 0.00000 0.02141 0.02139 -3.09736 D19 3.04990 0.00011 0.00000 -0.00289 -0.00207 3.04783 D20 0.93961 -0.00011 0.00000 -0.00141 -0.00029 0.93932 D21 -1.12608 -0.00003 0.00000 -0.00329 -0.00284 -1.12892 D22 -1.17731 0.00078 0.00000 0.01797 0.01679 -1.16052 D23 2.99558 0.00056 0.00000 0.01945 0.01857 3.01415 D24 0.92989 0.00064 0.00000 0.01757 0.01603 0.94591 D25 -0.01471 0.00063 0.00000 0.00063 0.00060 -0.01411 D26 3.13362 0.00019 0.00000 0.00203 0.00196 3.13558 D27 -1.74078 0.00040 0.00000 0.02290 0.02299 -1.71778 D28 2.09126 -0.00164 0.00000 -0.04461 -0.04409 2.04717 D29 -1.04359 -0.00208 0.00000 -0.04321 -0.04273 -1.08632 D30 -2.88133 -0.00123 0.00000 0.02675 0.02676 -2.85457 D31 0.26700 -0.00167 0.00000 0.02815 0.02813 0.29513 D32 1.67579 -0.00146 0.00000 0.04903 0.04916 1.72495 D33 -0.85816 -0.00103 0.00000 -0.01969 -0.01943 -0.87759 D34 1.23873 -0.00002 0.00000 -0.00825 -0.00846 1.23027 D35 -3.03671 0.00001 0.00000 -0.00118 -0.00109 -3.03780 D36 -2.92381 0.00068 0.00000 0.01915 0.01840 -2.90541 D37 -0.82693 0.00168 0.00000 0.03059 0.02937 -0.79756 D38 1.18082 0.00171 0.00000 0.03766 0.03674 1.21756 D39 1.31012 -0.00040 0.00000 -0.00589 -0.00548 1.30465 D40 -2.87618 0.00061 0.00000 0.00556 0.00549 -2.87068 D41 -0.86843 0.00063 0.00000 0.01263 0.01287 -0.85557 D42 1.75444 0.00041 0.00000 0.03917 0.03909 1.79353 D43 -1.72382 0.00274 0.00000 0.00807 0.00814 -1.71569 D44 0.04658 -0.00052 0.00000 0.00315 0.00331 0.04989 D45 -3.10107 -0.00011 0.00000 0.00191 0.00211 -3.09897 D46 1.54881 0.00281 0.00000 0.05003 0.04976 1.59857 D47 0.20833 -0.00040 0.00000 -0.00535 -0.00543 0.20291 D48 -1.66091 -0.00059 0.00000 -0.01822 -0.01738 -1.67829 D49 2.49464 -0.00013 0.00000 -0.00880 -0.00906 2.48558 D50 -0.05943 0.00023 0.00000 -0.00546 -0.00569 -0.06512 D51 3.02261 0.00221 0.00000 0.01170 0.01138 3.03399 D52 0.23510 -0.00334 0.00000 -0.05133 -0.05144 0.18366 D53 -2.74579 -0.00214 0.00000 -0.02478 -0.02476 -2.77055 D54 3.07087 -0.00152 0.00000 -0.03790 -0.03802 3.03284 D55 0.08998 -0.00031 0.00000 -0.01135 -0.01135 0.07862 D56 0.95918 0.00430 0.00000 0.05481 0.05510 1.01429 D57 -0.60068 0.00073 0.00000 -0.00564 -0.00560 -0.60628 D58 1.41439 0.00312 0.00000 0.05011 0.04947 1.46386 D59 2.86532 0.00174 0.00000 0.01911 0.01909 2.88441 D60 -1.87157 0.00237 0.00000 0.04043 0.04078 -1.83079 D61 2.85175 -0.00120 0.00000 -0.02002 -0.01992 2.83183 D62 -1.41637 0.00119 0.00000 0.03573 0.03515 -1.38122 D63 0.03456 -0.00019 0.00000 0.00473 0.00477 0.03933 D64 -1.30342 0.00029 0.00000 0.00821 0.00824 -1.29517 D65 0.32379 0.00449 0.00000 0.08171 0.08182 0.40561 D66 -3.01254 0.00104 0.00000 0.00793 0.00789 -3.00465 D67 1.67558 -0.00096 0.00000 -0.01821 -0.01822 1.65736 D68 -2.98040 0.00324 0.00000 0.05529 0.05536 -2.92504 D69 -0.03354 -0.00022 0.00000 -0.01849 -0.01858 -0.05212 D70 1.16845 -0.00149 0.00000 -0.03000 -0.03031 1.13814 D71 -1.10967 0.00056 0.00000 0.00181 0.00149 -1.10819 D72 -3.07740 -0.00043 0.00000 -0.01232 -0.01257 -3.08997 D73 -0.48923 -0.00294 0.00000 -0.05583 -0.05574 -0.54497 D74 -2.76735 -0.00089 0.00000 -0.02402 -0.02394 -2.79129 D75 1.54811 -0.00189 0.00000 -0.03814 -0.03800 1.51011 D76 2.84331 0.00039 0.00000 0.01581 0.01563 2.85894 D77 0.56519 0.00244 0.00000 0.04762 0.04743 0.61262 D78 -1.40253 0.00145 0.00000 0.03350 0.03337 -1.36916 D79 -1.33554 0.00006 0.00000 0.02040 0.02034 -1.31520 D80 0.88278 -0.00069 0.00000 0.00517 0.00483 0.88760 D81 2.88626 -0.00109 0.00000 0.00309 0.00296 2.88922 D82 0.38782 0.00029 0.00000 0.02543 0.02563 0.41345 D83 2.60614 -0.00046 0.00000 0.01020 0.01011 2.61625 D84 -1.67356 -0.00086 0.00000 0.00813 0.00825 -1.66532 D85 -1.46293 -0.00006 0.00000 0.01576 0.01577 -1.44716 D86 0.75539 -0.00081 0.00000 0.00054 0.00025 0.75564 D87 2.75887 -0.00121 0.00000 -0.00154 -0.00162 2.75726 D88 -3.06077 -0.00057 0.00000 0.00183 0.00198 -3.05879 D89 -0.84245 -0.00132 0.00000 -0.01339 -0.01353 -0.85599 D90 1.16103 -0.00172 0.00000 -0.01547 -0.01540 1.14563 D91 -1.88477 0.00046 0.00000 0.00754 0.00797 -1.87680 D92 0.28177 0.00104 0.00000 0.01437 0.01453 0.29630 D93 2.28345 0.00032 0.00000 0.00813 0.00840 2.29185 D94 0.13728 0.00054 0.00000 0.00285 0.00279 0.14007 D95 2.41520 -0.00177 0.00000 -0.03117 -0.03115 2.38406 D96 -1.86532 -0.00211 0.00000 -0.02357 -0.02354 -1.88886 D97 -2.01652 0.00160 0.00000 0.01601 0.01575 -2.00077 D98 0.26140 -0.00070 0.00000 -0.01801 -0.01819 0.24322 D99 2.26406 -0.00104 0.00000 -0.01041 -0.01058 2.25349 D100 2.21577 0.00108 0.00000 0.01399 0.01386 2.22963 D101 -1.78949 -0.00123 0.00000 -0.02004 -0.02008 -1.80957 D102 0.21317 -0.00157 0.00000 -0.01243 -0.01247 0.20070 D103 -0.94836 0.00229 0.00000 0.04494 0.04479 -0.90357 D104 1.26140 0.00166 0.00000 0.03262 0.03215 1.29355 D105 -2.97120 0.00273 0.00000 0.04359 0.04323 -2.92796 Item Value Threshold Converged? Maximum Force 0.013838 0.000015 NO RMS Force 0.002367 0.000010 NO Maximum Displacement 0.162551 0.000060 NO RMS Displacement 0.034150 0.000040 NO Predicted change in Energy=-8.119642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575197 0.737527 0.189080 2 6 0 -1.533606 -0.186250 0.536606 3 6 0 -0.833442 -1.389391 1.042176 4 8 0 0.542350 -1.156450 0.965136 5 6 0 0.748198 0.145547 0.502736 6 8 0 -1.274375 -2.428246 1.456253 7 8 0 1.843944 0.633669 0.449949 8 6 0 -3.035627 0.347454 -1.875609 9 6 0 -1.979692 1.241946 -2.192516 10 6 0 -0.678253 0.802838 -2.187248 11 6 0 -2.720395 -0.885631 -1.356774 12 6 0 -1.465709 -1.618917 -1.804371 13 6 0 -0.366715 -0.666851 -2.369381 14 1 0 -0.670301 1.810885 0.122566 15 1 0 -2.571231 -0.019073 0.732352 16 1 0 -3.478955 -1.504410 -0.882373 17 1 0 -4.047123 0.738400 -1.785380 18 1 0 -2.193149 2.306301 -2.264664 19 1 0 0.137616 1.511260 -2.303693 20 1 0 0.632019 -0.922738 -2.002719 21 1 0 -0.318536 -0.818374 -3.457226 22 1 0 -1.130058 -2.225995 -0.964045 23 1 0 -1.738142 -2.317794 -2.605297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375749 0.000000 3 C 2.306132 1.481005 0.000000 4 O 2.332021 2.331205 1.397498 0.000000 5 C 1.483306 2.306050 2.269056 1.396919 0.000000 6 O 3.480905 2.437108 1.202124 2.271377 3.409459 7 O 2.435381 3.476725 3.407623 2.272463 1.200711 8 C 3.235554 2.891313 4.047186 4.809727 4.473770 9 C 2.810523 3.112370 4.324472 4.699336 3.988465 10 C 2.379457 3.021474 3.906293 3.907199 3.114933 11 C 3.102608 2.341472 3.093433 4.013741 4.068445 12 C 3.212427 2.745418 2.924940 3.452006 3.652049 13 C 2.925998 3.168181 3.518326 3.490717 3.186232 14 H 1.079613 2.214785 3.333776 3.314441 2.220364 15 H 2.202667 1.069080 2.234653 3.322981 3.331432 16 H 3.821793 2.745074 3.273509 4.439061 4.744440 17 H 3.994091 3.544625 4.780200 5.676183 5.346219 18 H 3.331618 3.807220 5.142191 5.468565 4.580271 19 H 2.705675 3.706996 4.533384 4.238599 3.180255 20 H 3.002970 3.417677 3.411265 2.978393 2.726176 21 H 3.972688 4.222164 4.564626 4.518042 4.212880 22 H 3.228007 2.564247 2.193812 2.768143 3.362068 23 H 4.300694 3.802219 3.870978 4.392875 4.680791 6 7 8 9 10 6 O 0.000000 7 O 4.484627 0.000000 8 C 4.680579 5.412979 0.000000 9 C 5.223150 4.687516 1.419699 0.000000 10 C 4.906156 3.653067 2.421095 1.373531 0.000000 11 C 3.519056 5.138648 1.374431 2.402851 2.776861 12 C 3.365010 4.594551 2.517207 2.932469 2.575185 13 C 4.308345 3.811428 2.897536 2.505291 1.513345 14 H 4.484847 2.795432 3.424777 2.719890 2.520211 15 H 2.830192 4.472091 2.674222 3.239589 3.575327 16 H 3.344072 5.888948 2.147663 3.392158 3.856166 17 H 5.312623 6.301772 1.088166 2.166470 3.393366 18 H 6.091412 5.144408 2.167536 1.087943 2.135721 19 H 5.625889 3.356228 3.406929 2.137260 1.086768 20 H 4.226746 3.147498 3.883448 3.397486 2.174505 21 H 5.258098 4.695824 3.353096 2.933232 2.090590 22 H 2.433018 4.361392 3.329382 3.775929 3.297602 23 H 4.089434 5.556707 3.052779 3.591725 3.322118 11 12 13 14 15 11 C 0.000000 12 C 1.520621 0.000000 13 C 2.571584 1.559953 0.000000 14 H 3.696286 4.013639 3.527200 0.000000 15 H 2.266632 3.196349 3.860085 2.708158 0.000000 16 H 1.087822 2.217284 3.549469 4.459778 2.374348 17 H 2.140418 3.495855 3.982612 4.024104 3.015128 18 H 3.360161 4.018504 3.490911 2.874608 3.812140 19 H 3.848372 3.552180 2.236702 2.574731 4.347107 20 H 3.414279 2.219114 1.094252 3.699401 4.307904 21 H 3.191449 2.165365 1.099403 4.455519 4.823493 22 H 2.116597 1.089658 2.233515 4.205770 3.134526 23 H 2.138860 1.097329 2.159185 5.062362 4.137397 16 17 18 19 20 16 H 0.000000 17 H 2.483633 0.000000 18 H 4.252710 2.474924 0.000000 19 H 4.918740 4.286957 2.462941 0.000000 20 H 4.300421 4.970009 4.298474 2.501872 0.000000 21 H 4.133855 4.372754 3.834054 2.639301 1.740700 22 H 2.458592 4.239281 4.833578 4.167581 2.425332 23 H 2.580792 3.917139 4.658896 4.274469 2.815482 21 22 23 21 H 0.000000 22 H 2.975889 0.000000 23 H 2.233679 1.752684 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479659 -0.754161 -1.001097 2 6 0 0.352876 0.614753 -1.052936 3 6 0 1.429448 1.196120 -0.218441 4 8 0 2.168879 0.145448 0.331406 5 6 0 1.662170 -1.060202 -0.159549 6 8 0 1.697241 2.344624 0.014644 7 8 0 2.191584 -2.112279 0.074034 8 6 0 -2.514367 0.440718 -0.723818 9 6 0 -2.297891 -0.958807 -0.623765 10 6 0 -1.395511 -1.454308 0.285508 11 6 0 -1.658632 1.288184 -0.061565 12 6 0 -1.063468 0.896957 1.281941 13 6 0 -1.020646 -0.645840 1.508648 14 1 0 0.136635 -1.487603 -1.715213 15 1 0 -0.175463 1.201882 -1.773401 16 1 0 -1.632708 2.350937 -0.292308 17 1 0 -3.155197 0.818552 -1.517975 18 1 0 -2.716206 -1.613513 -1.385337 19 1 0 -1.134894 -2.509329 0.276904 20 1 0 -0.071564 -0.974982 1.942578 21 1 0 -1.780698 -0.895325 2.262813 22 1 0 -0.088485 1.378029 1.354962 23 1 0 -1.684877 1.328528 2.076753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2263645 0.8134686 0.6256089 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.8803354346 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.86D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000894 0.004701 -0.001122 Ang= 0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.669550515 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002402323 0.002103081 0.007771297 2 6 0.003653505 0.007805543 0.013362587 3 6 -0.001336443 0.002904088 0.002772077 4 8 -0.000115357 -0.001432755 -0.002575844 5 6 -0.001151975 0.002042158 0.001847039 6 8 -0.000292151 -0.000116779 0.000921481 7 8 0.000928644 -0.000559166 -0.001943498 8 6 -0.001769089 0.001276715 0.008596603 9 6 0.003984672 -0.000044769 -0.009150642 10 6 -0.000121376 -0.001403394 0.002129224 11 6 0.003448113 -0.008651386 -0.019318744 12 6 -0.002385377 0.000890201 -0.001454611 13 6 -0.001657834 0.000336496 -0.007378110 14 1 -0.000311128 -0.001200713 0.001450830 15 1 -0.001878782 0.002374887 0.010139168 16 1 -0.001295158 0.000460829 -0.001198751 17 1 0.000400376 0.000507077 0.001961780 18 1 -0.000391407 -0.000228765 -0.001914327 19 1 0.000259527 -0.000391301 -0.001490025 20 1 -0.000596724 0.000889460 0.001866472 21 1 0.001079884 -0.001069023 0.000138810 22 1 0.004353200 -0.005495943 -0.008032850 23 1 -0.002402798 -0.000996542 0.001500033 ------------------------------------------------------------------- Cartesian Forces: Max 0.019318744 RMS 0.004398044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010544208 RMS 0.001627042 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02103 0.00251 0.00573 0.00783 0.00931 Eigenvalues --- 0.01173 0.01217 0.01312 0.01417 0.01643 Eigenvalues --- 0.01765 0.01818 0.01949 0.02139 0.02476 Eigenvalues --- 0.02865 0.02962 0.03385 0.03723 0.03894 Eigenvalues --- 0.04098 0.04211 0.04578 0.04905 0.05197 Eigenvalues --- 0.05937 0.06011 0.07191 0.08142 0.08668 Eigenvalues --- 0.09396 0.09933 0.10557 0.11159 0.11459 Eigenvalues --- 0.12674 0.13360 0.15341 0.16401 0.18032 Eigenvalues --- 0.18668 0.20716 0.22801 0.23401 0.25900 Eigenvalues --- 0.26927 0.28902 0.30241 0.31138 0.32256 Eigenvalues --- 0.33163 0.33225 0.34234 0.34405 0.35024 Eigenvalues --- 0.35290 0.35676 0.36203 0.36449 0.37439 Eigenvalues --- 0.41492 0.92639 0.937621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D8 D7 R21 1 0.49527 0.44213 -0.18125 -0.17203 0.16725 D6 D57 A56 D14 A6 1 0.16671 0.15428 0.15099 0.14900 -0.14644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05516 -0.07221 0.00944 -0.02103 2 R2 0.00724 -0.00545 -0.00137 0.00251 3 R3 -0.14433 0.49527 -0.00316 0.00573 4 R4 0.00315 -0.01507 0.00140 0.00783 5 R5 0.00564 0.00862 0.00031 0.00931 6 R6 -0.13658 0.44213 0.00327 0.01173 7 R7 0.00235 0.00519 0.00839 0.01217 8 R8 -0.00018 -0.00660 -0.00565 0.01312 9 R9 0.00001 -0.00069 -0.00199 0.01417 10 R10 0.35881 0.13118 0.00494 0.01643 11 R11 -0.00091 0.00404 0.00563 0.01765 12 R12 0.00000 0.00071 -0.00180 0.01818 13 R13 -0.05632 0.10652 0.00329 0.01949 14 R14 0.04515 -0.06137 0.00984 0.02139 15 R15 -0.00031 -0.00027 0.00366 0.02476 16 R16 0.04180 -0.06919 0.00163 0.02865 17 R17 -0.00031 -0.00065 0.00037 0.02962 18 R18 0.05904 -0.01164 0.00245 0.03385 19 R19 0.00124 0.00236 0.00117 0.03723 20 R20 0.01347 -0.03500 0.00068 0.03894 21 R21 0.21729 0.16725 0.00270 0.04098 22 R22 0.00125 0.00219 0.00646 0.04211 23 R23 0.00676 0.00335 -0.00115 0.04578 24 R24 -0.00162 0.00893 0.00057 0.04905 25 R25 -0.00059 -0.00100 0.00069 0.05197 26 R26 -0.00008 0.00005 -0.00047 0.05937 27 R27 -0.00256 0.00361 0.00000 0.06011 28 A1 -0.00734 0.01618 0.00266 0.07191 29 A2 0.01366 -0.02317 -0.00013 0.08142 30 A3 -0.04280 0.02230 0.00455 0.08668 31 A4 -0.02809 0.02957 -0.00024 0.09396 32 A5 -0.01334 0.02959 -0.00090 0.09933 33 A6 0.14336 -0.14644 0.00022 0.10557 34 A7 -0.01165 0.00177 -0.00035 0.11159 35 A8 -0.02285 -0.00417 -0.00074 0.11459 36 A9 -0.03061 0.03084 0.00001 0.12674 37 A10 -0.01925 0.00876 0.00063 0.13360 38 A11 -0.00393 0.00752 -0.00078 0.15341 39 A12 0.17005 -0.11460 0.00103 0.16401 40 A13 0.00797 0.00079 0.00011 0.18032 41 A14 -0.00163 -0.00539 0.00025 0.18668 42 A15 0.03295 -0.03267 0.00041 0.20716 43 A16 -0.00635 0.00455 0.00044 0.22801 44 A17 -0.04218 0.01757 -0.00021 0.23401 45 A18 0.00286 0.00898 -0.00004 0.25900 46 A19 0.00600 -0.01384 -0.00013 0.26927 47 A20 0.00481 -0.00449 -0.00112 0.28902 48 A21 -0.00166 0.00221 -0.00067 0.30241 49 A22 -0.00310 0.00368 -0.00123 0.31138 50 A23 -0.00474 0.02185 0.00047 0.32256 51 A24 0.02139 -0.01205 -0.00015 0.33163 52 A25 0.00352 0.00144 0.00078 0.33225 53 A26 -0.01187 -0.00117 -0.00008 0.34234 54 A27 0.00521 -0.01376 -0.00099 0.34405 55 A28 0.00069 0.01503 -0.00004 0.35024 56 A29 0.03408 0.00468 0.00018 0.35290 57 A30 0.11201 -0.09568 0.00027 0.35676 58 A31 0.00766 -0.01378 0.00001 0.36203 59 A32 -0.03188 0.02314 -0.00046 0.36449 60 A33 -0.00657 0.00638 0.00012 0.37439 61 A34 -0.00206 -0.00207 0.00024 0.41492 62 A35 -0.00702 -0.01700 -0.00005 0.92639 63 A36 0.13608 -0.08406 0.00084 0.93762 64 A37 0.01225 -0.00607 0.000001000.00000 65 A38 -0.02248 0.02928 0.000001000.00000 66 A39 -0.01757 -0.00705 0.000001000.00000 67 A40 -0.01453 -0.01358 0.000001000.00000 68 A41 0.14000 -0.11934 0.000001000.00000 69 A42 -0.00882 0.02072 0.000001000.00000 70 A43 0.01415 0.01316 0.000001000.00000 71 A44 -0.00469 0.01897 0.000001000.00000 72 A45 -0.01588 0.05354 0.000001000.00000 73 A46 0.01317 -0.04529 0.000001000.00000 74 A47 -0.00766 -0.01036 0.000001000.00000 75 A48 0.01942 0.00004 0.000001000.00000 76 A49 -0.00303 -0.02280 0.000001000.00000 77 A50 -0.03350 0.01714 0.000001000.00000 78 A51 -0.03276 0.01265 0.000001000.00000 79 A52 0.07334 -0.02229 0.000001000.00000 80 A53 -0.00399 -0.00650 0.000001000.00000 81 A54 0.00332 0.00118 0.000001000.00000 82 A55 0.00454 -0.00594 0.000001000.00000 83 A56 -0.17174 0.15099 0.000001000.00000 84 A57 -0.11025 0.05575 0.000001000.00000 85 D1 -0.00101 0.00305 0.000001000.00000 86 D2 0.04040 -0.00617 0.000001000.00000 87 D3 -0.15533 0.13744 0.000001000.00000 88 D4 -0.02933 0.03232 0.000001000.00000 89 D5 0.01208 0.02310 0.000001000.00000 90 D6 -0.18365 0.16671 0.000001000.00000 91 D7 0.15691 -0.17203 0.000001000.00000 92 D8 0.19833 -0.18125 0.000001000.00000 93 D9 0.00259 -0.03764 0.000001000.00000 94 D10 0.00250 -0.00529 0.000001000.00000 95 D11 0.00139 -0.03992 0.000001000.00000 96 D12 0.00234 0.00134 0.000001000.00000 97 D13 0.00123 -0.03329 0.000001000.00000 98 D14 -0.14728 0.14900 0.000001000.00000 99 D15 -0.14839 0.11437 0.000001000.00000 100 D16 -0.00584 -0.01320 0.000001000.00000 101 D17 0.00922 -0.02635 0.000001000.00000 102 D18 -0.00681 -0.00771 0.000001000.00000 103 D19 -0.01926 0.00677 0.000001000.00000 104 D20 -0.00420 -0.00639 0.000001000.00000 105 D21 -0.02023 0.01226 0.000001000.00000 106 D22 0.00258 0.00104 0.000001000.00000 107 D23 0.01763 -0.01211 0.000001000.00000 108 D24 0.00160 0.00653 0.000001000.00000 109 D25 -0.00066 0.00004 0.000001000.00000 110 D26 0.00074 0.00743 0.000001000.00000 111 D27 0.03333 -0.00793 0.000001000.00000 112 D28 -0.04269 0.00056 0.000001000.00000 113 D29 -0.04129 0.00794 0.000001000.00000 114 D30 0.14733 -0.12907 0.000001000.00000 115 D31 0.14873 -0.12169 0.000001000.00000 116 D32 0.18131 -0.13704 0.000001000.00000 117 D33 -0.03518 -0.01271 0.000001000.00000 118 D34 -0.03664 0.00271 0.000001000.00000 119 D35 -0.02131 0.00882 0.000001000.00000 120 D36 0.00065 -0.01758 0.000001000.00000 121 D37 -0.00081 -0.00215 0.000001000.00000 122 D38 0.01452 0.00396 0.000001000.00000 123 D39 -0.02501 -0.00628 0.000001000.00000 124 D40 -0.02647 0.00914 0.000001000.00000 125 D41 -0.01114 0.01525 0.000001000.00000 126 D42 0.09996 -0.09384 0.000001000.00000 127 D43 -0.07571 0.05716 0.000001000.00000 128 D44 0.00253 -0.00401 0.000001000.00000 129 D45 0.00130 -0.01068 0.000001000.00000 130 D46 0.02496 -0.03288 0.000001000.00000 131 D47 -0.02256 -0.02406 0.000001000.00000 132 D48 -0.03597 -0.02009 0.000001000.00000 133 D49 -0.02930 -0.02616 0.000001000.00000 134 D50 -0.00340 0.00641 0.000001000.00000 135 D51 -0.00238 0.03762 0.000001000.00000 136 D52 -0.10819 -0.03429 0.000001000.00000 137 D53 -0.07218 -0.03647 0.000001000.00000 138 D54 -0.03240 0.00789 0.000001000.00000 139 D55 0.00362 0.00570 0.000001000.00000 140 D56 0.07526 0.05044 0.000001000.00000 141 D57 -0.07663 0.15428 0.000001000.00000 142 D58 0.07342 0.01474 0.000001000.00000 143 D59 0.08036 0.02682 0.000001000.00000 144 D60 -0.00465 0.00993 0.000001000.00000 145 D61 -0.15653 0.11376 0.000001000.00000 146 D62 -0.00649 -0.02578 0.000001000.00000 147 D63 0.00046 -0.01370 0.000001000.00000 148 D64 0.07042 0.01457 0.000001000.00000 149 D65 0.21722 -0.09116 0.000001000.00000 150 D66 0.04213 0.02697 0.000001000.00000 151 D67 0.03456 0.01366 0.000001000.00000 152 D68 0.18135 -0.09208 0.000001000.00000 153 D69 0.00626 0.02606 0.000001000.00000 154 D70 -0.03627 0.04546 0.000001000.00000 155 D71 0.02766 0.02835 0.000001000.00000 156 D72 -0.00322 0.04183 0.000001000.00000 157 D73 -0.13831 0.09374 0.000001000.00000 158 D74 -0.07438 0.07663 0.000001000.00000 159 D75 -0.10525 0.09011 0.000001000.00000 160 D76 0.03318 -0.02276 0.000001000.00000 161 D77 0.09711 -0.03987 0.000001000.00000 162 D78 0.06624 -0.02639 0.000001000.00000 163 D79 0.05974 -0.06610 0.000001000.00000 164 D80 0.03454 -0.02569 0.000001000.00000 165 D81 0.02943 -0.04731 0.000001000.00000 166 D82 0.13134 -0.13429 0.000001000.00000 167 D83 0.10615 -0.09388 0.000001000.00000 168 D84 0.10103 -0.11550 0.000001000.00000 169 D85 0.06380 -0.05395 0.000001000.00000 170 D86 0.03860 -0.01354 0.000001000.00000 171 D87 0.03348 -0.03516 0.000001000.00000 172 D88 -0.01825 -0.02028 0.000001000.00000 173 D89 -0.04345 0.02012 0.000001000.00000 174 D90 -0.04857 -0.00149 0.000001000.00000 175 D91 -0.01924 0.00249 0.000001000.00000 176 D92 -0.00886 -0.00684 0.000001000.00000 177 D93 -0.00634 0.01597 0.000001000.00000 178 D94 -0.03145 0.01582 0.000001000.00000 179 D95 -0.11024 0.04277 0.000001000.00000 180 D96 -0.10493 0.03273 0.000001000.00000 181 D97 -0.00025 -0.06329 0.000001000.00000 182 D98 -0.07904 -0.03635 0.000001000.00000 183 D99 -0.07373 -0.04638 0.000001000.00000 184 D100 -0.00484 -0.02904 0.000001000.00000 185 D101 -0.08363 -0.00209 0.000001000.00000 186 D102 -0.07832 -0.01213 0.000001000.00000 187 D103 0.09408 -0.05228 0.000001000.00000 188 D104 0.07046 0.00613 0.000001000.00000 189 D105 0.08803 -0.01471 0.000001000.00000 RFO step: Lambda0=3.615385206D-03 Lambda=-1.25184223D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.03325435 RMS(Int)= 0.00083210 Iteration 2 RMS(Cart)= 0.00074164 RMS(Int)= 0.00046858 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00046858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59979 -0.00106 0.00000 0.01433 0.01475 2.61454 R2 2.80304 -0.00080 0.00000 -0.00234 -0.00223 2.80081 R3 4.49652 0.00821 0.00000 -0.06695 -0.06684 4.42969 R4 2.04017 -0.00126 0.00000 0.00181 0.00181 2.04199 R5 2.79869 -0.00040 0.00000 -0.00470 -0.00504 2.79366 R6 4.42474 0.00789 0.00000 -0.04228 -0.04273 4.38201 R7 2.02027 0.00087 0.00000 0.00411 0.00506 2.02533 R8 2.64089 -0.00006 0.00000 0.00232 0.00217 2.64306 R9 2.27169 0.00053 0.00000 0.00082 0.00082 2.27251 R10 4.14570 0.00838 0.00000 0.09244 0.09273 4.23843 R11 2.63979 0.00041 0.00000 0.00040 0.00033 2.64013 R12 2.26902 0.00071 0.00000 0.00085 0.00085 2.26987 R13 2.68284 0.00219 0.00000 -0.01368 -0.01388 2.66896 R14 2.59730 -0.00051 0.00000 0.01233 0.01243 2.60973 R15 2.05634 -0.00003 0.00000 -0.00019 -0.00019 2.05615 R16 2.59560 -0.00186 0.00000 0.01063 0.01032 2.60591 R17 2.05591 -0.00002 0.00000 -0.00012 -0.00012 2.05580 R18 2.85981 0.00039 0.00000 0.00409 0.00420 2.86400 R19 2.05369 0.00010 0.00000 0.00001 0.00001 2.05370 R20 2.87356 -0.00053 0.00000 -0.00251 -0.00244 2.87111 R21 4.28331 0.01054 0.00000 0.14697 0.14667 4.42998 R22 2.05569 0.00012 0.00000 -0.00035 -0.00035 2.05533 R23 2.94788 0.00029 0.00000 -0.00053 -0.00064 2.94724 R24 2.05916 0.00133 0.00000 0.00122 0.00157 2.06072 R25 2.07365 0.00014 0.00000 0.00006 0.00006 2.07371 R26 2.06784 -0.00013 0.00000 0.00019 0.00019 2.06802 R27 2.07757 0.00006 0.00000 -0.00079 -0.00079 2.07678 A1 1.87564 0.00016 0.00000 -0.00011 0.00001 1.87565 A2 1.81371 -0.00002 0.00000 0.01525 0.01501 1.82872 A3 2.24181 0.00020 0.00000 -0.01498 -0.01732 2.22448 A4 1.83462 -0.00243 0.00000 -0.05886 -0.05901 1.77561 A5 2.08106 -0.00005 0.00000 -0.00591 -0.00504 2.07601 A6 1.47803 0.00143 0.00000 0.07907 0.07969 1.55773 A7 1.87798 0.00054 0.00000 -0.00265 -0.00316 1.87482 A8 1.92772 -0.00094 0.00000 -0.01884 -0.01919 1.90853 A9 2.23623 0.00009 0.00000 -0.00700 -0.00783 2.22840 A10 1.84732 -0.00224 0.00000 -0.04064 -0.04165 1.80566 A11 2.12162 -0.00023 0.00000 -0.00354 -0.00309 2.11852 A12 1.26906 0.00168 0.00000 0.09236 0.09294 1.36200 A13 1.88724 -0.00055 0.00000 0.00118 0.00181 1.88905 A14 2.27342 0.00046 0.00000 0.00164 0.00132 2.27475 A15 1.50445 0.00234 0.00000 0.05286 0.05264 1.55709 A16 2.12249 0.00009 0.00000 -0.00285 -0.00317 2.11932 A17 1.71758 -0.00135 0.00000 -0.04713 -0.04744 1.67014 A18 1.50661 -0.00104 0.00000 -0.01276 -0.01245 1.49415 A19 1.89513 0.00011 0.00000 0.00181 0.00149 1.89662 A20 1.88651 -0.00027 0.00000 -0.00105 -0.00106 1.88546 A21 2.26876 0.00041 0.00000 0.00241 0.00235 2.27111 A22 2.12696 -0.00008 0.00000 -0.00065 -0.00072 2.12624 A23 2.07024 0.00031 0.00000 -0.00067 -0.00105 2.06919 A24 2.07546 0.00019 0.00000 0.00364 0.00378 2.07924 A25 2.09927 -0.00012 0.00000 -0.00102 -0.00084 2.09843 A26 2.09723 -0.00065 0.00000 -0.00819 -0.00904 2.08820 A27 2.07747 0.00010 0.00000 0.00405 0.00434 2.08181 A28 2.09315 0.00039 0.00000 0.00030 0.00058 2.09373 A29 1.62446 -0.00027 0.00000 -0.01011 -0.01014 1.61432 A30 1.65552 0.00188 0.00000 0.06073 0.06096 1.71647 A31 1.66331 0.00020 0.00000 0.01430 0.01453 1.67784 A32 2.10025 -0.00006 0.00000 -0.01015 -0.01086 2.08940 A33 2.09731 -0.00020 0.00000 -0.00042 -0.00066 2.09664 A34 2.05513 -0.00022 0.00000 -0.00637 -0.00784 2.04729 A35 1.72493 -0.00126 0.00000 -0.02299 -0.02317 1.70176 A36 1.53463 0.00234 0.00000 0.06479 0.06541 1.60005 A37 1.74234 -0.00060 0.00000 -0.01088 -0.01165 1.73069 A38 2.10687 0.00020 0.00000 -0.00412 -0.00421 2.10266 A39 1.59083 -0.00092 0.00000 -0.02066 -0.02023 1.57059 A40 2.11182 -0.00016 0.00000 -0.00508 -0.00544 2.10638 A41 1.98380 0.00153 0.00000 0.06203 0.06101 2.04481 A42 2.01466 -0.00015 0.00000 0.00002 0.00005 2.01471 A43 1.43176 -0.00030 0.00000 -0.01402 -0.01367 1.41808 A44 1.97534 -0.00035 0.00000 -0.00544 -0.00595 1.96939 A45 1.87112 0.00025 0.00000 0.00397 0.00482 1.87593 A46 1.89349 -0.00040 0.00000 0.00187 0.00181 1.89530 A47 1.98486 -0.00018 0.00000 -0.00795 -0.00857 1.97629 A48 1.87470 0.00106 0.00000 0.01175 0.01211 1.88681 A49 1.85931 -0.00041 0.00000 -0.00387 -0.00386 1.85544 A50 1.98678 0.00017 0.00000 -0.00583 -0.00619 1.98059 A51 1.95483 -0.00046 0.00000 -0.00668 -0.00649 1.94834 A52 1.83584 0.00051 0.00000 0.00939 0.00933 1.84517 A53 1.95943 -0.00052 0.00000 -0.00562 -0.00586 1.95357 A54 1.88089 0.00025 0.00000 0.00711 0.00746 1.88835 A55 1.83313 0.00017 0.00000 0.00444 0.00443 1.83755 A56 1.40537 -0.00092 0.00000 -0.09058 -0.08948 1.31589 A57 2.13463 -0.00151 0.00000 -0.05854 -0.05854 2.07609 D1 -0.02509 -0.00023 0.00000 -0.00381 -0.00397 -0.02906 D2 -2.03372 0.00262 0.00000 0.05589 0.05626 -1.97745 D3 2.78942 0.00110 0.00000 -0.04838 -0.04812 2.74130 D4 1.91357 -0.00288 0.00000 -0.06302 -0.06345 1.85012 D5 -0.09506 -0.00004 0.00000 -0.00332 -0.00321 -0.09827 D6 -1.55511 -0.00156 0.00000 -0.10759 -0.10759 -1.66270 D7 -2.72386 -0.00096 0.00000 0.04865 0.04773 -2.67614 D8 1.55069 0.00189 0.00000 0.10835 0.10796 1.65866 D9 0.09064 0.00037 0.00000 0.00408 0.00358 0.09422 D10 0.05623 0.00016 0.00000 0.00967 0.00991 0.06614 D11 -3.03827 -0.00138 0.00000 -0.00787 -0.00761 -3.04589 D12 -1.86808 0.00117 0.00000 0.01818 0.01812 -1.84996 D13 1.32060 -0.00037 0.00000 0.00065 0.00059 1.32120 D14 2.80307 0.00088 0.00000 -0.03999 -0.04045 2.76262 D15 -0.29143 -0.00066 0.00000 -0.05753 -0.05797 -0.34940 D16 1.07940 0.00120 0.00000 0.01636 0.01684 1.09623 D17 -1.02912 0.00109 0.00000 0.02106 0.02188 -1.00723 D18 -3.09736 0.00099 0.00000 0.01621 0.01638 -3.08098 D19 3.04783 0.00044 0.00000 -0.00020 0.00019 3.04803 D20 0.93932 0.00033 0.00000 0.00450 0.00524 0.94456 D21 -1.12892 0.00023 0.00000 -0.00035 -0.00027 -1.12918 D22 -1.16052 0.00065 0.00000 0.01150 0.01015 -1.15037 D23 3.01415 0.00054 0.00000 0.01619 0.01519 3.02935 D24 0.94591 0.00044 0.00000 0.01134 0.00969 0.95560 D25 -0.01411 0.00020 0.00000 -0.00333 -0.00330 -0.01742 D26 3.13558 0.00030 0.00000 0.00081 0.00083 3.13641 D27 -1.71778 0.00086 0.00000 0.02932 0.02948 -1.68830 D28 2.04717 -0.00176 0.00000 -0.04722 -0.04691 2.00026 D29 -1.08632 -0.00166 0.00000 -0.04308 -0.04277 -1.12910 D30 -2.85457 -0.00108 0.00000 0.03850 0.03856 -2.81601 D31 0.29513 -0.00098 0.00000 0.04265 0.04269 0.33782 D32 1.72495 -0.00042 0.00000 0.07115 0.07134 1.79629 D33 -0.87759 -0.00065 0.00000 -0.01778 -0.01776 -0.89535 D34 1.23027 -0.00014 0.00000 -0.01280 -0.01312 1.21714 D35 -3.03780 0.00009 0.00000 -0.00192 -0.00193 -3.03973 D36 -2.90541 0.00042 0.00000 0.01731 0.01651 -2.88890 D37 -0.79756 0.00093 0.00000 0.02229 0.02115 -0.77641 D38 1.21756 0.00116 0.00000 0.03317 0.03235 1.24991 D39 1.30465 -0.00005 0.00000 -0.00115 -0.00087 1.30377 D40 -2.87068 0.00047 0.00000 0.00383 0.00377 -2.86692 D41 -0.85557 0.00070 0.00000 0.01470 0.01496 -0.84061 D42 1.79353 0.00002 0.00000 0.04471 0.04476 1.83830 D43 -1.71569 0.00165 0.00000 -0.00537 -0.00507 -1.72076 D44 0.04989 -0.00011 0.00000 0.00956 0.00970 0.05959 D45 -3.09897 -0.00020 0.00000 0.00587 0.00603 -3.09294 D46 1.59857 0.00186 0.00000 0.05056 0.05015 1.64873 D47 0.20291 -0.00071 0.00000 -0.01092 -0.01101 0.19190 D48 -1.67829 -0.00050 0.00000 -0.02025 -0.01909 -1.69738 D49 2.48558 -0.00043 0.00000 -0.01494 -0.01497 2.47061 D50 -0.06512 -0.00003 0.00000 -0.01186 -0.01208 -0.07720 D51 3.03399 0.00137 0.00000 0.00406 0.00379 3.03778 D52 0.18366 -0.00270 0.00000 -0.04538 -0.04546 0.13821 D53 -2.77055 -0.00174 0.00000 -0.02223 -0.02223 -2.79278 D54 3.03284 -0.00130 0.00000 -0.03833 -0.03845 2.99439 D55 0.07862 -0.00034 0.00000 -0.01519 -0.01522 0.06340 D56 1.01429 0.00311 0.00000 0.04595 0.04651 1.06079 D57 -0.60628 0.00107 0.00000 -0.01575 -0.01569 -0.62196 D58 1.46386 0.00236 0.00000 0.04390 0.04299 1.50685 D59 2.88441 0.00147 0.00000 0.01538 0.01528 2.89969 D60 -1.83079 0.00163 0.00000 0.03800 0.03863 -1.79216 D61 2.83183 -0.00041 0.00000 -0.02370 -0.02357 2.80827 D62 -1.38122 0.00089 0.00000 0.03595 0.03511 -1.34611 D63 0.03933 -0.00001 0.00000 0.00743 0.00740 0.04674 D64 -1.29517 0.00081 0.00000 0.01542 0.01552 -1.27966 D65 0.40561 0.00283 0.00000 0.07887 0.07888 0.48450 D66 -3.00465 0.00076 0.00000 0.00483 0.00472 -2.99993 D67 1.65736 -0.00019 0.00000 -0.00755 -0.00748 1.64988 D68 -2.92504 0.00183 0.00000 0.05590 0.05589 -2.86915 D69 -0.05212 -0.00024 0.00000 -0.01814 -0.01828 -0.07040 D70 1.13814 -0.00080 0.00000 -0.02960 -0.03016 1.10798 D71 -1.10819 0.00019 0.00000 -0.01072 -0.01110 -1.11929 D72 -3.08997 -0.00008 0.00000 -0.01805 -0.01843 -3.10839 D73 -0.54497 -0.00160 0.00000 -0.05260 -0.05262 -0.59759 D74 -2.79129 -0.00061 0.00000 -0.03372 -0.03356 -2.82486 D75 1.51011 -0.00088 0.00000 -0.04105 -0.04089 1.46922 D76 2.85894 0.00043 0.00000 0.01877 0.01839 2.87733 D77 0.61262 0.00142 0.00000 0.03765 0.03744 0.65006 D78 -1.36916 0.00115 0.00000 0.03032 0.03011 -1.33905 D79 -1.31520 0.00019 0.00000 0.02449 0.02441 -1.29079 D80 0.88760 -0.00010 0.00000 0.01344 0.01285 0.90046 D81 2.88922 -0.00065 0.00000 0.01188 0.01172 2.90094 D82 0.41345 0.00013 0.00000 0.03609 0.03617 0.44962 D83 2.61625 -0.00016 0.00000 0.02503 0.02461 2.64086 D84 -1.66532 -0.00071 0.00000 0.02348 0.02348 -1.64184 D85 -1.44716 0.00008 0.00000 0.01952 0.01960 -1.42756 D86 0.75564 -0.00022 0.00000 0.00847 0.00805 0.76369 D87 2.75726 -0.00077 0.00000 0.00691 0.00691 2.76417 D88 -3.05879 -0.00025 0.00000 0.00568 0.00575 -3.05304 D89 -0.85599 -0.00054 0.00000 -0.00537 -0.00581 -0.86180 D90 1.14563 -0.00109 0.00000 -0.00693 -0.00694 1.13869 D91 -1.87680 0.00052 0.00000 0.00900 0.00929 -1.86752 D92 0.29630 0.00075 0.00000 0.01322 0.01334 0.30964 D93 2.29185 0.00052 0.00000 0.01016 0.01040 2.30225 D94 0.14007 -0.00003 0.00000 -0.00439 -0.00439 0.13568 D95 2.38406 -0.00099 0.00000 -0.02385 -0.02382 2.36024 D96 -1.88886 -0.00091 0.00000 -0.01727 -0.01719 -1.90605 D97 -2.00077 0.00006 0.00000 0.00087 0.00053 -2.00025 D98 0.24322 -0.00090 0.00000 -0.01859 -0.01891 0.22431 D99 2.25349 -0.00082 0.00000 -0.01201 -0.01228 2.24121 D100 2.22963 -0.00002 0.00000 0.00255 0.00239 2.23202 D101 -1.80957 -0.00098 0.00000 -0.01692 -0.01704 -1.82661 D102 0.20070 -0.00091 0.00000 -0.01033 -0.01041 0.19029 D103 -0.90357 0.00145 0.00000 0.04692 0.04664 -0.85693 D104 1.29355 0.00106 0.00000 0.03733 0.03664 1.33019 D105 -2.92796 0.00199 0.00000 0.04474 0.04413 -2.88383 Item Value Threshold Converged? Maximum Force 0.010544 0.000015 NO RMS Force 0.001627 0.000010 NO Maximum Displacement 0.161174 0.000060 NO RMS Displacement 0.033287 0.000040 NO Predicted change in Energy=-4.504198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613307 0.767653 0.193401 2 6 0 -1.571193 -0.162124 0.556981 3 6 0 -0.859780 -1.369817 1.026937 4 8 0 0.515105 -1.140696 0.911169 5 6 0 0.714454 0.169534 0.469093 6 8 0 -1.288785 -2.414622 1.439831 7 8 0 1.812037 0.650840 0.388805 8 6 0 -3.007071 0.344917 -1.851717 9 6 0 -1.956802 1.228125 -2.185814 10 6 0 -0.652646 0.781436 -2.150318 11 6 0 -2.687432 -0.896578 -1.338196 12 6 0 -1.456769 -1.639965 -1.829317 13 6 0 -0.354601 -0.686047 -2.383990 14 1 0 -0.711061 1.843777 0.187244 15 1 0 -2.594776 0.019536 0.817642 16 1 0 -3.447233 -1.513313 -0.863549 17 1 0 -4.016416 0.737623 -1.747334 18 1 0 -2.164377 2.292363 -2.274115 19 1 0 0.167842 1.482903 -2.276095 20 1 0 0.641552 -0.958067 -2.021650 21 1 0 -0.310094 -0.810807 -3.474964 22 1 0 -1.107493 -2.271433 -1.011750 23 1 0 -1.757532 -2.319533 -2.636737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383554 0.000000 3 C 2.307446 1.478340 0.000000 4 O 2.330300 2.331457 1.398645 0.000000 5 C 1.482127 2.311256 2.271344 1.397094 0.000000 6 O 3.483782 2.435760 1.202558 2.270770 3.410743 7 O 2.436005 3.483596 3.410113 2.272553 1.201162 8 C 3.176683 2.849677 3.979676 4.716599 4.389381 9 C 2.770862 3.099099 4.274872 4.616594 3.912130 10 C 2.344090 3.010566 3.842621 3.798807 3.017400 11 C 3.068786 2.318859 3.026238 3.921158 3.996963 12 C 3.255678 2.809186 2.930454 3.412890 3.642964 13 C 2.970373 3.225508 3.515276 3.438192 3.164645 14 H 1.080573 2.213634 3.324814 3.306755 2.216895 15 H 2.208071 1.071758 2.232559 3.320580 3.330914 16 H 3.788283 2.713511 3.207716 4.357590 4.682686 17 H 3.917717 3.478294 4.701301 5.579463 5.255131 18 H 3.289254 3.793610 5.100046 5.395512 4.507689 19 H 2.687040 3.709000 4.483752 4.142766 3.091890 20 H 3.075585 3.489857 3.423071 2.941219 2.735068 21 H 4.005044 4.274079 4.569656 4.475259 4.191224 22 H 3.306456 2.669292 2.242881 2.758443 3.386843 23 H 4.341618 3.858623 3.889784 4.375177 4.685334 6 7 8 9 10 6 O 0.000000 7 O 4.485177 0.000000 8 C 4.626214 5.323282 0.000000 9 C 5.182776 4.600660 1.412353 0.000000 10 C 4.848570 3.541026 2.413095 1.378990 0.000000 11 C 3.460940 5.061843 1.381008 2.401383 2.759642 12 C 3.363873 4.566502 2.518669 2.933098 2.571543 13 C 4.299102 3.764303 2.895134 2.504072 1.515566 14 H 4.476238 2.798169 3.416958 2.749964 2.568303 15 H 2.831583 4.472410 2.720539 3.299764 3.627829 16 H 3.282806 5.823390 2.150172 3.388990 3.838146 17 H 5.247346 6.208179 1.088067 2.162144 3.388106 18 H 6.059354 5.059408 2.163584 1.087881 2.140924 19 H 5.578582 3.239969 3.399291 2.141769 1.086773 20 H 4.222512 3.125525 3.878027 3.399681 2.171951 21 H 5.261680 4.644197 3.353255 2.920754 2.099349 22 H 2.462442 4.361753 3.340543 3.787699 3.289868 23 H 4.104531 5.542458 3.045800 3.581748 3.327669 11 12 13 14 15 11 C 0.000000 12 C 1.519328 0.000000 13 C 2.565172 1.559613 0.000000 14 H 3.707095 4.093782 3.624682 0.000000 15 H 2.344245 3.324965 3.970727 2.696968 0.000000 16 H 1.087635 2.216009 3.544077 4.456552 2.429550 17 H 2.145741 3.494487 3.980082 3.986419 3.019239 18 H 3.364353 4.020168 3.486874 2.893379 3.861339 19 H 3.833298 3.548418 2.233592 2.640215 4.398261 20 H 3.398974 2.214707 1.094352 3.815639 4.414873 21 H 3.197636 2.170373 1.098986 4.540855 4.933124 22 H 2.119670 1.090487 2.227855 4.304614 3.287435 23 H 2.139094 1.097360 2.168035 5.138397 4.254991 16 17 18 19 20 16 H 0.000000 17 H 2.484303 0.000000 18 H 4.256593 2.474825 0.000000 19 H 4.903199 4.282878 2.468699 0.000000 20 H 4.285750 4.964602 4.301426 2.499495 0.000000 21 H 4.141817 4.372547 3.809209 2.631885 1.743398 22 H 2.463959 4.249392 4.851680 4.161741 2.409146 23 H 2.578618 3.903818 4.643985 4.277341 2.826221 21 22 23 21 H 0.000000 22 H 2.972658 0.000000 23 H 2.252545 1.750842 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470520 -0.746714 -1.039871 2 6 0 0.361881 0.631539 -1.093154 3 6 0 1.413626 1.192503 -0.218716 4 8 0 2.116121 0.129527 0.358163 5 6 0 1.619984 -1.068720 -0.161380 6 8 0 1.690313 2.335873 0.030876 7 8 0 2.126044 -2.127638 0.094330 8 6 0 -2.459743 0.443194 -0.741556 9 6 0 -2.262215 -0.950803 -0.629767 10 6 0 -1.342709 -1.439051 0.274521 11 6 0 -1.606866 1.287666 -0.058438 12 6 0 -1.069981 0.899467 1.308826 13 6 0 -1.024023 -0.644397 1.525082 14 1 0 0.175331 -1.458898 -1.797034 15 1 0 -0.103684 1.222948 -1.856142 16 1 0 -1.576988 2.350493 -0.287470 17 1 0 -3.080977 0.827155 -1.548113 18 1 0 -2.684545 -1.610255 -1.384913 19 1 0 -1.087799 -2.495504 0.276776 20 1 0 -0.081022 -0.965796 1.977915 21 1 0 -1.801555 -0.912064 2.254171 22 1 0 -0.098099 1.379582 1.427555 23 1 0 -1.723334 1.332141 2.077020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2119438 0.8336788 0.6417863 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.3882047446 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.38D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001256 0.003104 0.002430 Ang= -0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.673911991 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001188393 0.001233924 0.004708567 2 6 0.001720627 0.004644594 0.006491606 3 6 -0.001388558 0.001560153 0.003591120 4 8 -0.000209481 -0.001263852 -0.002447069 5 6 -0.000871674 0.001575522 0.001778590 6 8 -0.000224841 -0.000107765 0.000720563 7 8 0.000682620 -0.000484769 -0.001529659 8 6 -0.001818115 0.000735668 0.006024078 9 6 0.001837237 0.000421970 -0.006773372 10 6 0.001021337 -0.001368923 0.001184402 11 6 0.003483444 -0.006547717 -0.014027322 12 6 -0.001723755 0.001922410 0.000448158 13 6 -0.000993726 0.000584687 -0.002760100 14 1 -0.000188762 -0.000961551 -0.000488601 15 1 -0.001046166 0.001764474 0.008448417 16 1 -0.001148604 0.000491328 -0.000909573 17 1 0.000355509 0.000436093 0.001632179 18 1 -0.000388821 -0.000194675 -0.001534263 19 1 0.000130136 -0.000143665 -0.001005054 20 1 -0.000440801 0.000734641 0.001472812 21 1 0.000745455 -0.000090372 0.000237134 22 1 0.003680174 -0.004614421 -0.006391745 23 1 -0.002024842 -0.000327755 0.001129128 ------------------------------------------------------------------- Cartesian Forces: Max 0.014027322 RMS 0.003089508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007446014 RMS 0.001072864 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01828 0.00255 0.00549 0.00784 0.00923 Eigenvalues --- 0.01141 0.01182 0.01287 0.01408 0.01622 Eigenvalues --- 0.01751 0.01806 0.01963 0.02071 0.02472 Eigenvalues --- 0.02895 0.02953 0.03375 0.03719 0.03893 Eigenvalues --- 0.04082 0.04199 0.04567 0.04901 0.05210 Eigenvalues --- 0.05919 0.06002 0.07193 0.08135 0.08713 Eigenvalues --- 0.09370 0.09921 0.10521 0.11139 0.11422 Eigenvalues --- 0.12589 0.13264 0.15243 0.16366 0.17963 Eigenvalues --- 0.18631 0.20633 0.22726 0.23391 0.25856 Eigenvalues --- 0.26857 0.28880 0.30235 0.31090 0.32266 Eigenvalues --- 0.33162 0.33229 0.34183 0.34398 0.35021 Eigenvalues --- 0.35285 0.35652 0.36198 0.36436 0.37424 Eigenvalues --- 0.41477 0.92636 0.937611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.50846 0.44971 0.19717 -0.16535 -0.16274 D57 D6 D14 D82 A56 1 0.15899 0.15306 0.14497 -0.14002 0.13786 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05904 -0.07172 0.00681 -0.01828 2 R2 0.00873 -0.00531 0.00101 0.00255 3 R3 -0.18475 0.50846 -0.00307 0.00549 4 R4 0.00378 -0.01349 0.00104 0.00784 5 R5 0.00652 0.00956 0.00151 0.00923 6 R6 -0.17537 0.44971 0.00771 0.01141 7 R7 0.00522 0.00096 0.00263 0.01182 8 R8 0.00007 -0.00667 0.00181 0.01287 9 R9 -0.00036 -0.00058 -0.00064 0.01408 10 R10 0.34036 0.13519 0.00327 0.01622 11 R11 -0.00081 0.00368 0.00330 0.01751 12 R12 -0.00027 0.00060 0.00036 0.01806 13 R13 -0.05470 0.10494 0.00195 0.01963 14 R14 0.05005 -0.06161 0.00519 0.02071 15 R15 -0.00038 -0.00021 0.00184 0.02472 16 R16 0.04549 -0.07109 0.00105 0.02895 17 R17 -0.00037 -0.00056 0.00036 0.02953 18 R18 0.05480 -0.01132 0.00138 0.03375 19 R19 0.00152 0.00228 0.00054 0.03719 20 R20 0.01542 -0.03579 0.00015 0.03893 21 R21 0.17514 0.19717 0.00185 0.04082 22 R22 0.00147 0.00190 0.00319 0.04199 23 R23 0.00580 0.00357 -0.00057 0.04567 24 R24 0.00036 0.00626 0.00029 0.04901 25 R25 -0.00077 -0.00073 0.00037 0.05210 26 R26 0.00007 0.00056 0.00023 0.05919 27 R27 -0.00260 0.00378 -0.00013 0.06002 28 A1 -0.00753 0.01804 0.00111 0.07193 29 A2 0.01502 -0.02378 0.00028 0.08135 30 A3 -0.05148 0.02591 0.00139 0.08713 31 A4 -0.01697 0.02025 0.00050 0.09370 32 A5 -0.01486 0.03014 -0.00041 0.09921 33 A6 0.13904 -0.13393 0.00019 0.10521 34 A7 -0.01240 -0.00106 0.00016 0.11139 35 A8 -0.02038 -0.00422 0.00002 0.11422 36 A9 -0.03668 0.03242 0.00050 0.12589 37 A10 -0.01223 -0.00006 -0.00021 0.13264 38 A11 -0.00693 0.01367 -0.00033 0.15243 39 A12 0.16872 -0.10475 0.00121 0.16366 40 A13 0.00822 0.00299 0.00140 0.17963 41 A14 -0.00237 -0.00686 -0.00084 0.18631 42 A15 0.02009 -0.02023 0.00041 0.20633 43 A16 -0.00585 0.00381 -0.00026 0.22726 44 A17 -0.03636 0.01089 -0.00011 0.23391 45 A18 0.00976 0.00474 0.00056 0.25856 46 A19 0.00718 -0.01478 0.00012 0.26857 47 A20 0.00447 -0.00472 -0.00080 0.28880 48 A21 -0.00185 0.00142 0.00028 0.30235 49 A22 -0.00255 0.00416 -0.00053 0.31090 50 A23 -0.00686 0.02134 0.00045 0.32266 51 A24 0.02247 -0.01247 0.00007 0.33162 52 A25 0.00448 0.00148 0.00042 0.33229 53 A26 -0.01612 0.00100 -0.00064 0.34183 54 A27 0.00915 -0.01486 -0.00032 0.34398 55 A28 0.00273 0.01337 -0.00009 0.35021 56 A29 0.03846 -0.00402 -0.00009 0.35285 57 A30 0.10530 -0.08674 -0.00063 0.35652 58 A31 0.01584 -0.01432 -0.00019 0.36198 59 A32 -0.03753 0.02761 0.00109 0.36436 60 A33 -0.00813 0.00750 -0.00074 0.37424 61 A34 -0.00783 0.00005 0.00070 0.41477 62 A35 -0.00165 -0.02680 0.00001 0.92636 63 A36 0.13139 -0.07711 0.00071 0.93761 64 A37 0.01645 -0.01069 0.000001000.00000 65 A38 -0.02753 0.03306 0.000001000.00000 66 A39 -0.01229 -0.01887 0.000001000.00000 67 A40 -0.01592 -0.01403 0.000001000.00000 68 A41 0.13385 -0.10889 0.000001000.00000 69 A42 -0.00871 0.02329 0.000001000.00000 70 A43 0.02016 0.00717 0.000001000.00000 71 A44 -0.00705 0.02199 0.000001000.00000 72 A45 -0.01060 0.05179 0.000001000.00000 73 A46 0.01106 -0.04329 0.000001000.00000 74 A47 -0.00883 -0.01150 0.000001000.00000 75 A48 0.01930 -0.00198 0.000001000.00000 76 A49 -0.00281 -0.02206 0.000001000.00000 77 A50 -0.03164 0.01498 0.000001000.00000 78 A51 -0.02965 0.01106 0.000001000.00000 79 A52 0.06503 -0.01681 0.000001000.00000 80 A53 -0.00516 -0.00751 0.000001000.00000 81 A54 0.00517 0.00173 0.000001000.00000 82 A55 0.00513 -0.00607 0.000001000.00000 83 A56 -0.16812 0.13786 0.000001000.00000 84 A57 -0.10957 0.05124 0.000001000.00000 85 D1 -0.00022 0.00169 0.000001000.00000 86 D2 0.02994 0.00430 0.000001000.00000 87 D3 -0.16271 0.13355 0.000001000.00000 88 D4 -0.01574 0.02120 0.000001000.00000 89 D5 0.01441 0.02381 0.000001000.00000 90 D6 -0.17824 0.15306 0.000001000.00000 91 D7 0.15977 -0.16535 0.000001000.00000 92 D8 0.18993 -0.16274 0.000001000.00000 93 D9 -0.00272 -0.03349 0.000001000.00000 94 D10 0.00049 -0.00433 0.000001000.00000 95 D11 -0.00233 -0.03874 0.000001000.00000 96 D12 -0.00658 0.00752 0.000001000.00000 97 D13 -0.00941 -0.02689 0.000001000.00000 98 D14 -0.15595 0.14497 0.000001000.00000 99 D15 -0.15877 0.11055 0.000001000.00000 100 D16 -0.00813 -0.01209 0.000001000.00000 101 D17 0.00818 -0.02757 0.000001000.00000 102 D18 -0.00875 -0.00674 0.000001000.00000 103 D19 -0.01759 0.00710 0.000001000.00000 104 D20 -0.00128 -0.00838 0.000001000.00000 105 D21 -0.01821 0.01245 0.000001000.00000 106 D22 -0.00244 0.00915 0.000001000.00000 107 D23 0.01388 -0.00633 0.000001000.00000 108 D24 -0.00306 0.01450 0.000001000.00000 109 D25 0.00004 0.00136 0.000001000.00000 110 D26 0.00123 0.00682 0.000001000.00000 111 D27 0.03154 -0.00350 0.000001000.00000 112 D28 -0.03375 -0.00387 0.000001000.00000 113 D29 -0.03255 0.00159 0.000001000.00000 114 D30 0.15771 -0.12557 0.000001000.00000 115 D31 0.15890 -0.12011 0.000001000.00000 116 D32 0.18921 -0.13043 0.000001000.00000 117 D33 -0.03418 -0.01528 0.000001000.00000 118 D34 -0.03980 0.00203 0.000001000.00000 119 D35 -0.02136 0.00962 0.000001000.00000 120 D36 -0.00545 -0.01226 0.000001000.00000 121 D37 -0.01107 0.00504 0.000001000.00000 122 D38 0.00737 0.01263 0.000001000.00000 123 D39 -0.02565 -0.01023 0.000001000.00000 124 D40 -0.03127 0.00708 0.000001000.00000 125 D41 -0.01283 0.01467 0.000001000.00000 126 D42 0.09986 -0.08339 0.000001000.00000 127 D43 -0.08513 0.06301 0.000001000.00000 128 D44 0.00068 -0.00487 0.000001000.00000 129 D45 -0.00037 -0.00984 0.000001000.00000 130 D46 0.01077 -0.02235 0.000001000.00000 131 D47 -0.02442 -0.02582 0.000001000.00000 132 D48 -0.03403 -0.02700 0.000001000.00000 133 D49 -0.02990 -0.03084 0.000001000.00000 134 D50 -0.00109 0.00661 0.000001000.00000 135 D51 0.00145 0.03754 0.000001000.00000 136 D52 -0.09970 -0.03657 0.000001000.00000 137 D53 -0.07739 -0.03559 0.000001000.00000 138 D54 -0.02197 0.00338 0.000001000.00000 139 D55 0.00034 0.00436 0.000001000.00000 140 D56 0.06548 0.05853 0.000001000.00000 141 D57 -0.08272 0.15899 0.000001000.00000 142 D58 0.06155 0.02553 0.000001000.00000 143 D59 0.07938 0.02402 0.000001000.00000 144 D60 -0.01612 0.02043 0.000001000.00000 145 D61 -0.16432 0.12089 0.000001000.00000 146 D62 -0.02006 -0.01258 0.000001000.00000 147 D63 -0.00222 -0.01408 0.000001000.00000 148 D64 0.07064 0.00998 0.000001000.00000 149 D65 0.20982 -0.08887 0.000001000.00000 150 D66 0.03045 0.02804 0.000001000.00000 151 D67 0.04893 0.00554 0.000001000.00000 152 D68 0.18811 -0.09331 0.000001000.00000 153 D69 0.00874 0.02360 0.000001000.00000 154 D70 -0.03500 0.03934 0.000001000.00000 155 D71 0.02383 0.02769 0.000001000.00000 156 D72 -0.00422 0.03890 0.000001000.00000 157 D73 -0.13440 0.08951 0.000001000.00000 158 D74 -0.07556 0.07787 0.000001000.00000 159 D75 -0.10361 0.08908 0.000001000.00000 160 D76 0.03983 -0.02539 0.000001000.00000 161 D77 0.09867 -0.03704 0.000001000.00000 162 D78 0.07062 -0.02583 0.000001000.00000 163 D79 0.06154 -0.06662 0.000001000.00000 164 D80 0.03747 -0.02780 0.000001000.00000 165 D81 0.03427 -0.04861 0.000001000.00000 166 D82 0.13512 -0.14002 0.000001000.00000 167 D83 0.11105 -0.10120 0.000001000.00000 168 D84 0.10785 -0.12200 0.000001000.00000 169 D85 0.06753 -0.05328 0.000001000.00000 170 D86 0.04346 -0.01446 0.000001000.00000 171 D87 0.04026 -0.03526 0.000001000.00000 172 D88 -0.02011 -0.01976 0.000001000.00000 173 D89 -0.04418 0.01906 0.000001000.00000 174 D90 -0.04739 -0.00175 0.000001000.00000 175 D91 -0.02223 0.00241 0.000001000.00000 176 D92 -0.01477 -0.00912 0.000001000.00000 177 D93 -0.00639 0.01394 0.000001000.00000 178 D94 -0.03290 0.02029 0.000001000.00000 179 D95 -0.10470 0.04168 0.000001000.00000 180 D96 -0.09823 0.03117 0.000001000.00000 181 D97 -0.00648 -0.05696 0.000001000.00000 182 D98 -0.07829 -0.03557 0.000001000.00000 183 D99 -0.07182 -0.04608 0.000001000.00000 184 D100 -0.01040 -0.02152 0.000001000.00000 185 D101 -0.08220 -0.00013 0.000001000.00000 186 D102 -0.07573 -0.01064 0.000001000.00000 187 D103 0.08992 -0.04478 0.000001000.00000 188 D104 0.06680 0.01442 0.000001000.00000 189 D105 0.08365 -0.00883 0.000001000.00000 RFO step: Lambda0=2.257309136D-03 Lambda=-7.32397771D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.03062694 RMS(Int)= 0.00088246 Iteration 2 RMS(Cart)= 0.00075452 RMS(Int)= 0.00047687 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00047687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61454 -0.00011 0.00000 0.01460 0.01479 2.62933 R2 2.80081 -0.00045 0.00000 -0.00258 -0.00246 2.79835 R3 4.42969 0.00412 0.00000 -0.08582 -0.08567 4.34402 R4 2.04199 -0.00094 0.00000 0.00051 0.00051 2.04250 R5 2.79366 0.00026 0.00000 -0.00505 -0.00563 2.78803 R6 4.38201 0.00503 0.00000 -0.06208 -0.06261 4.31940 R7 2.02533 0.00067 0.00000 0.00576 0.00688 2.03221 R8 2.64306 -0.00010 0.00000 0.00240 0.00239 2.64545 R9 2.27251 0.00042 0.00000 0.00052 0.00052 2.27303 R10 4.23843 0.00538 0.00000 0.10281 0.10348 4.34191 R11 2.64013 0.00049 0.00000 0.00263 0.00278 2.64291 R12 2.26987 0.00053 0.00000 0.00080 0.00080 2.27066 R13 2.66896 0.00188 0.00000 -0.01217 -0.01223 2.65673 R14 2.60973 -0.00002 0.00000 0.01211 0.01227 2.62200 R15 2.05615 -0.00002 0.00000 -0.00024 -0.00024 2.05591 R16 2.60591 -0.00013 0.00000 0.01631 0.01608 2.62200 R17 2.05580 0.00001 0.00000 -0.00028 -0.00028 2.05552 R18 2.86400 -0.00088 0.00000 0.00293 0.00295 2.86695 R19 2.05370 0.00012 0.00000 0.00014 0.00014 2.05384 R20 2.87111 -0.00100 0.00000 -0.00368 -0.00365 2.86747 R21 4.42998 0.00745 0.00000 0.13713 0.13636 4.56634 R22 2.05533 0.00013 0.00000 -0.00033 -0.00033 2.05500 R23 2.94724 0.00017 0.00000 -0.00171 -0.00195 2.94529 R24 2.06072 0.00093 0.00000 0.00314 0.00374 2.06446 R25 2.07371 -0.00007 0.00000 0.00039 0.00039 2.07410 R26 2.06802 -0.00010 0.00000 -0.00054 -0.00054 2.06749 R27 2.07678 -0.00020 0.00000 -0.00058 -0.00058 2.07620 A1 1.87565 -0.00014 0.00000 -0.00020 -0.00001 1.87563 A2 1.82872 0.00045 0.00000 0.02009 0.01995 1.84867 A3 2.22448 0.00029 0.00000 -0.01595 -0.01778 2.20671 A4 1.77561 -0.00149 0.00000 -0.04914 -0.04920 1.72641 A5 2.07601 0.00021 0.00000 -0.00453 -0.00395 2.07206 A6 1.55773 0.00018 0.00000 0.06121 0.06168 1.61941 A7 1.87482 0.00047 0.00000 -0.00176 -0.00214 1.87267 A8 1.90853 -0.00102 0.00000 -0.02013 -0.02041 1.88812 A9 2.22840 0.00015 0.00000 -0.00801 -0.00910 2.21931 A10 1.80566 -0.00127 0.00000 -0.03222 -0.03315 1.77251 A11 2.11852 -0.00038 0.00000 -0.01079 -0.01103 2.10749 A12 1.36200 0.00142 0.00000 0.09756 0.09831 1.46032 A13 1.88905 -0.00056 0.00000 0.00036 0.00087 1.88993 A14 2.27475 0.00044 0.00000 0.00115 0.00066 2.27541 A15 1.55709 0.00121 0.00000 0.04395 0.04357 1.60066 A16 2.11932 0.00012 0.00000 -0.00159 -0.00164 2.11768 A17 1.67014 -0.00146 0.00000 -0.05699 -0.05719 1.61296 A18 1.49415 -0.00018 0.00000 0.00038 0.00084 1.49499 A19 1.89662 0.00025 0.00000 0.00196 0.00159 1.89820 A20 1.88546 -0.00004 0.00000 -0.00196 -0.00217 1.88329 A21 2.27111 0.00030 0.00000 0.00344 0.00344 2.27455 A22 2.12624 -0.00023 0.00000 -0.00091 -0.00092 2.12532 A23 2.06919 0.00034 0.00000 0.00030 -0.00012 2.06908 A24 2.07924 0.00005 0.00000 0.00340 0.00358 2.08283 A25 2.09843 -0.00011 0.00000 -0.00196 -0.00177 2.09666 A26 2.08820 -0.00091 0.00000 -0.01049 -0.01136 2.07683 A27 2.08181 0.00021 0.00000 0.00491 0.00522 2.08703 A28 2.09373 0.00055 0.00000 0.00147 0.00178 2.09551 A29 1.61432 0.00035 0.00000 -0.00136 -0.00124 1.61308 A30 1.71647 0.00043 0.00000 0.04618 0.04630 1.76277 A31 1.67784 0.00028 0.00000 0.01965 0.01989 1.69773 A32 2.08940 -0.00019 0.00000 -0.01325 -0.01402 2.07537 A33 2.09664 -0.00009 0.00000 -0.00127 -0.00155 2.09509 A34 2.04729 -0.00008 0.00000 -0.00693 -0.00830 2.03899 A35 1.70176 -0.00056 0.00000 -0.01614 -0.01617 1.68559 A36 1.60005 0.00112 0.00000 0.05738 0.05795 1.65799 A37 1.73069 -0.00028 0.00000 -0.01080 -0.01176 1.71893 A38 2.10266 0.00030 0.00000 -0.00556 -0.00583 2.09682 A39 1.57059 -0.00036 0.00000 -0.01321 -0.01269 1.55790 A40 2.10638 -0.00043 0.00000 -0.00807 -0.00827 2.09811 A41 2.04481 0.00055 0.00000 0.05290 0.05176 2.09657 A42 2.01471 0.00006 0.00000 0.00338 0.00344 2.01815 A43 1.41808 -0.00013 0.00000 -0.01312 -0.01282 1.40527 A44 1.96939 -0.00046 0.00000 -0.00491 -0.00531 1.96408 A45 1.87593 0.00081 0.00000 0.01691 0.01811 1.89404 A46 1.89530 -0.00058 0.00000 -0.00471 -0.00492 1.89038 A47 1.97629 -0.00023 0.00000 -0.01040 -0.01142 1.96487 A48 1.88681 0.00101 0.00000 0.00986 0.01026 1.89707 A49 1.85544 -0.00059 0.00000 -0.00706 -0.00691 1.84853 A50 1.98059 0.00079 0.00000 -0.00428 -0.00464 1.97595 A51 1.94834 -0.00030 0.00000 -0.00249 -0.00226 1.94608 A52 1.84517 -0.00059 0.00000 0.00073 0.00070 1.84587 A53 1.95357 -0.00050 0.00000 -0.00384 -0.00402 1.94955 A54 1.88835 0.00025 0.00000 0.00786 0.00823 1.89658 A55 1.83755 0.00033 0.00000 0.00344 0.00339 1.84095 A56 1.31589 -0.00089 0.00000 -0.09384 -0.09281 1.22308 A57 2.07609 -0.00127 0.00000 -0.06992 -0.06982 2.00627 D1 -0.02906 -0.00006 0.00000 -0.00036 -0.00061 -0.02967 D2 -1.97745 0.00167 0.00000 0.04757 0.04795 -1.92951 D3 2.74130 0.00055 0.00000 -0.06197 -0.06189 2.67941 D4 1.85012 -0.00159 0.00000 -0.04686 -0.04731 1.80282 D5 -0.09827 0.00014 0.00000 0.00107 0.00125 -0.09702 D6 -1.66270 -0.00098 0.00000 -0.10847 -0.10858 -1.77129 D7 -2.67614 -0.00086 0.00000 0.04436 0.04347 -2.63266 D8 1.65866 0.00087 0.00000 0.09228 0.09203 1.75069 D9 0.09422 -0.00025 0.00000 -0.01725 -0.01780 0.07642 D10 0.06614 0.00019 0.00000 0.01248 0.01274 0.07888 D11 -3.04589 -0.00102 0.00000 -0.00959 -0.00938 -3.05527 D12 -1.84996 0.00036 0.00000 0.01055 0.01065 -1.83931 D13 1.32120 -0.00086 0.00000 -0.01152 -0.01148 1.30972 D14 2.76262 0.00095 0.00000 -0.03171 -0.03208 2.73054 D15 -0.34940 -0.00026 0.00000 -0.05378 -0.05421 -0.40361 D16 1.09623 0.00066 0.00000 0.00836 0.00865 1.10488 D17 -1.00723 0.00073 0.00000 0.01581 0.01639 -0.99084 D18 -3.08098 0.00066 0.00000 0.00912 0.00925 -3.07173 D19 3.04803 0.00011 0.00000 -0.00330 -0.00335 3.04467 D20 0.94456 0.00017 0.00000 0.00416 0.00439 0.94895 D21 -1.12918 0.00010 0.00000 -0.00254 -0.00275 -1.13194 D22 -1.15037 0.00021 0.00000 0.00117 0.00005 -1.15032 D23 3.02935 0.00027 0.00000 0.00863 0.00780 3.03714 D24 0.95560 0.00020 0.00000 0.00193 0.00066 0.95626 D25 -0.01742 -0.00011 0.00000 -0.01202 -0.01188 -0.02930 D26 3.13641 0.00030 0.00000 -0.00449 -0.00431 3.13211 D27 -1.68830 0.00104 0.00000 0.03350 0.03390 -1.65440 D28 2.00026 -0.00165 0.00000 -0.05035 -0.05025 1.95001 D29 -1.12910 -0.00124 0.00000 -0.04283 -0.04268 -1.17177 D30 -2.81601 -0.00079 0.00000 0.04436 0.04435 -2.77166 D31 0.33782 -0.00038 0.00000 0.05188 0.05192 0.38974 D32 1.79629 0.00036 0.00000 0.08988 0.09013 1.88642 D33 -0.89535 -0.00057 0.00000 -0.01836 -0.01843 -0.91378 D34 1.21714 -0.00014 0.00000 -0.01600 -0.01627 1.20087 D35 -3.03973 0.00010 0.00000 -0.00263 -0.00269 -3.04242 D36 -2.88890 -0.00005 0.00000 0.00799 0.00741 -2.88149 D37 -0.77641 0.00038 0.00000 0.01035 0.00957 -0.76684 D38 1.24991 0.00062 0.00000 0.02372 0.02315 1.27306 D39 1.30377 -0.00002 0.00000 0.00062 0.00076 1.30453 D40 -2.86692 0.00042 0.00000 0.00298 0.00292 -2.86400 D41 -0.84061 0.00066 0.00000 0.01635 0.01650 -0.82411 D42 1.83830 -0.00024 0.00000 0.04708 0.04752 1.88582 D43 -1.72076 0.00062 0.00000 -0.02044 -0.01941 -1.74017 D44 0.05959 0.00023 0.00000 0.02011 0.02018 0.07977 D45 -3.09294 -0.00013 0.00000 0.01341 0.01345 -3.07949 D46 1.64873 0.00097 0.00000 0.04777 0.04728 1.69600 D47 0.19190 -0.00082 0.00000 -0.02132 -0.02127 0.17063 D48 -1.69738 -0.00035 0.00000 -0.02505 -0.02369 -1.72107 D49 2.47061 -0.00050 0.00000 -0.02515 -0.02473 2.44589 D50 -0.07720 -0.00029 0.00000 -0.02025 -0.02042 -0.09762 D51 3.03778 0.00081 0.00000 -0.00030 -0.00049 3.03730 D52 0.13821 -0.00219 0.00000 -0.04907 -0.04905 0.08915 D53 -2.79278 -0.00143 0.00000 -0.02723 -0.02719 -2.81997 D54 2.99439 -0.00116 0.00000 -0.04273 -0.04277 2.95162 D55 0.06340 -0.00040 0.00000 -0.02089 -0.02090 0.04250 D56 1.06079 0.00205 0.00000 0.04312 0.04378 1.10457 D57 -0.62196 0.00102 0.00000 -0.01353 -0.01337 -0.63533 D58 1.50685 0.00155 0.00000 0.03964 0.03865 1.54550 D59 2.89969 0.00123 0.00000 0.01722 0.01708 2.91677 D60 -1.79216 0.00098 0.00000 0.03581 0.03654 -1.75562 D61 2.80827 -0.00005 0.00000 -0.02084 -0.02061 2.78766 D62 -1.34611 0.00048 0.00000 0.03233 0.03142 -1.31469 D63 0.04674 0.00015 0.00000 0.00990 0.00984 0.05658 D64 -1.27966 0.00107 0.00000 0.02745 0.02759 -1.25207 D65 0.48450 0.00176 0.00000 0.07823 0.07817 0.56266 D66 -2.99993 0.00056 0.00000 0.00555 0.00539 -2.99454 D67 1.64988 0.00026 0.00000 0.00586 0.00602 1.65590 D68 -2.86915 0.00094 0.00000 0.05665 0.05660 -2.81255 D69 -0.07040 -0.00026 0.00000 -0.01603 -0.01618 -0.08657 D70 1.10798 -0.00012 0.00000 -0.02396 -0.02456 1.08342 D71 -1.11929 0.00016 0.00000 -0.01299 -0.01332 -1.13261 D72 -3.10839 0.00024 0.00000 -0.01625 -0.01662 -3.12502 D73 -0.59759 -0.00075 0.00000 -0.04689 -0.04697 -0.64456 D74 -2.82486 -0.00047 0.00000 -0.03592 -0.03573 -2.86059 D75 1.46922 -0.00038 0.00000 -0.03918 -0.03903 1.43019 D76 2.87733 0.00042 0.00000 0.02263 0.02215 2.89948 D77 0.65006 0.00070 0.00000 0.03359 0.03338 0.68344 D78 -1.33905 0.00078 0.00000 0.03033 0.03008 -1.30896 D79 -1.29079 0.00018 0.00000 0.02474 0.02457 -1.26621 D80 0.90046 0.00016 0.00000 0.02055 0.01964 0.92010 D81 2.90094 -0.00040 0.00000 0.01865 0.01838 2.91932 D82 0.44962 0.00023 0.00000 0.03971 0.03972 0.48934 D83 2.64086 0.00022 0.00000 0.03553 0.03479 2.67565 D84 -1.64184 -0.00035 0.00000 0.03362 0.03352 -1.60832 D85 -1.42756 0.00008 0.00000 0.02057 0.02074 -1.40682 D86 0.76369 0.00007 0.00000 0.01639 0.01581 0.77949 D87 2.76417 -0.00050 0.00000 0.01449 0.01454 2.77871 D88 -3.05304 -0.00007 0.00000 0.00824 0.00827 -3.04477 D89 -0.86180 -0.00008 0.00000 0.00405 0.00334 -0.85846 D90 1.13869 -0.00064 0.00000 0.00215 0.00207 1.14076 D91 -1.86752 0.00023 0.00000 0.00752 0.00759 -1.85993 D92 0.30964 0.00055 0.00000 0.01153 0.01148 0.32112 D93 2.30225 0.00059 0.00000 0.01212 0.01225 2.31450 D94 0.13568 -0.00034 0.00000 -0.01051 -0.01035 0.12533 D95 2.36024 -0.00052 0.00000 -0.02081 -0.02069 2.33954 D96 -1.90605 -0.00024 0.00000 -0.01404 -0.01385 -1.91990 D97 -2.00025 -0.00088 0.00000 -0.02124 -0.02157 -2.02182 D98 0.22431 -0.00106 0.00000 -0.03154 -0.03192 0.19239 D99 2.24121 -0.00079 0.00000 -0.02476 -0.02507 2.21613 D100 2.23202 -0.00067 0.00000 -0.01278 -0.01290 2.21912 D101 -1.82661 -0.00085 0.00000 -0.02308 -0.02324 -1.84985 D102 0.19029 -0.00058 0.00000 -0.01631 -0.01640 0.17389 D103 -0.85693 0.00078 0.00000 0.04621 0.04566 -0.81127 D104 1.33019 0.00063 0.00000 0.04538 0.04439 1.37458 D105 -2.88383 0.00135 0.00000 0.04701 0.04612 -2.83771 Item Value Threshold Converged? Maximum Force 0.007446 0.000015 NO RMS Force 0.001073 0.000010 NO Maximum Displacement 0.158717 0.000060 NO RMS Displacement 0.030684 0.000040 NO Predicted change in Energy=-2.733390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647556 0.787226 0.186438 2 6 0 -1.607023 -0.145065 0.568795 3 6 0 -0.889852 -1.354092 1.016688 4 8 0 0.483482 -1.134619 0.856885 5 6 0 0.681913 0.182830 0.431514 6 8 0 -1.311455 -2.398689 1.438444 7 8 0 1.782046 0.653683 0.322844 8 6 0 -2.981594 0.341389 -1.829148 9 6 0 -1.940455 1.216600 -2.184878 10 6 0 -0.629740 0.767271 -2.112161 11 6 0 -2.653657 -0.905200 -1.315692 12 6 0 -1.444616 -1.653438 -1.845651 13 6 0 -0.339863 -0.696380 -2.386695 14 1 0 -0.744902 1.862839 0.228871 15 1 0 -2.610005 0.054263 0.901631 16 1 0 -3.415179 -1.518666 -0.839971 17 1 0 -3.989892 0.732574 -1.711161 18 1 0 -2.146962 2.278470 -2.298686 19 1 0 0.192777 1.464305 -2.249432 20 1 0 0.653758 -0.982348 -2.029034 21 1 0 -0.296563 -0.791992 -3.480349 22 1 0 -1.076257 -2.317954 -1.060662 23 1 0 -1.774781 -2.307299 -2.663030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391380 0.000000 3 C 2.309386 1.475360 0.000000 4 O 2.328569 2.330756 1.399911 0.000000 5 C 1.480826 2.316374 2.274863 1.398567 0.000000 6 O 3.486880 2.433612 1.202834 2.271097 3.413453 7 O 2.437089 3.490598 3.413446 2.273652 1.201584 8 C 3.115941 2.806460 3.917757 4.626027 4.307786 9 C 2.734792 3.089988 4.238189 4.544890 3.845907 10 C 2.298754 2.995825 3.789134 3.697524 2.921008 11 C 3.024093 2.285725 2.958464 3.822874 3.919511 12 C 3.274375 2.851511 2.930931 3.360125 3.616558 13 C 2.986097 3.262602 3.509714 3.375021 3.123994 14 H 1.080843 2.211443 3.315164 3.299710 2.213435 15 H 2.213581 1.075400 2.226125 3.314379 3.327802 16 H 3.745716 2.672233 3.138717 4.269235 4.614967 17 H 3.843836 3.412699 4.626617 5.485649 5.169046 18 H 3.263108 3.793087 5.076174 5.340978 4.455136 19 H 2.664218 3.711032 4.447807 4.060557 3.011462 20 H 3.119796 3.544135 3.434727 2.894946 2.722633 21 H 4.007799 4.304810 4.570699 4.420120 4.148538 22 H 3.373601 2.767361 2.297642 2.740448 3.401716 23 H 4.355019 3.892055 3.902823 4.343355 4.670363 6 7 8 9 10 6 O 0.000000 7 O 4.486790 0.000000 8 C 4.579798 5.236493 0.000000 9 C 5.156977 4.523555 1.405884 0.000000 10 C 4.805708 3.429119 2.406801 1.387501 0.000000 11 C 3.408413 4.978993 1.387503 2.401286 2.743677 12 C 3.370224 4.520678 2.518315 2.932243 2.568051 13 C 4.298085 3.696859 2.892502 2.502422 1.517127 14 H 4.465946 2.802919 3.398977 2.770046 2.587269 15 H 2.826902 4.470392 2.770862 3.365392 3.675972 16 H 3.223548 5.751728 2.150878 3.386040 3.821341 17 H 5.186409 6.120348 1.087939 2.158445 3.384173 18 H 6.044835 4.994943 2.160870 1.087735 2.149530 19 H 5.548501 3.130413 3.393260 2.148535 1.086846 20 H 4.229833 3.079117 3.874019 3.404350 2.171507 21 H 5.273139 4.568902 3.349688 2.900873 2.101011 22 H 2.511447 4.349093 3.360503 3.808381 3.289930 23 H 4.128573 5.507620 3.027756 3.560048 3.326794 11 12 13 14 15 11 C 0.000000 12 C 1.517398 0.000000 13 C 2.558183 1.558579 0.000000 14 H 3.700144 4.142155 3.681691 0.000000 15 H 2.416402 3.438304 4.065723 2.683685 0.000000 16 H 1.087459 2.216455 3.539221 4.439300 2.481046 17 H 2.150401 3.491356 3.977559 3.946034 3.031645 18 H 3.370278 4.019756 3.481823 2.920115 3.924734 19 H 3.819504 3.544632 2.229598 2.679563 4.446685 20 H 3.384347 2.210694 1.094066 3.892233 4.507273 21 H 3.202257 2.175397 1.098678 4.583388 5.026919 22 H 2.132863 1.092464 2.220392 4.387679 3.439534 23 H 2.133923 1.097566 2.174951 5.178204 4.356763 16 17 18 19 20 16 H 0.000000 17 H 2.481401 0.000000 18 H 4.260807 2.476161 0.000000 19 H 4.888972 4.280174 2.477836 0.000000 20 H 4.272910 4.960392 4.306934 2.499438 0.000000 21 H 4.150351 4.369783 3.774658 2.616388 1.745182 22 H 2.481556 4.268271 4.879163 4.162824 2.390511 23 H 2.576120 3.879897 4.615252 4.274032 2.838177 21 22 23 21 H 0.000000 22 H 2.965023 0.000000 23 H 2.269205 1.748037 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445765 -0.735189 -1.071807 2 6 0 0.370227 0.653338 -1.119001 3 6 0 1.411931 1.180216 -0.216815 4 8 0 2.064337 0.095711 0.381488 5 6 0 1.565215 -1.088980 -0.169306 6 8 0 1.714132 2.314421 0.045985 7 8 0 2.037535 -2.160365 0.100603 8 6 0 -2.405825 0.477872 -0.746223 9 6 0 -2.248210 -0.914849 -0.636712 10 6 0 -1.306812 -1.417482 0.250017 11 6 0 -1.538881 1.300760 -0.041646 12 6 0 -1.055913 0.894948 1.338410 13 6 0 -1.020730 -0.651652 1.528037 14 1 0 0.182399 -1.419742 -1.865688 15 1 0 -0.019476 1.255787 -1.920045 16 1 0 -1.494315 2.364813 -0.261582 17 1 0 -3.006321 0.884205 -1.557339 18 1 0 -2.694173 -1.566156 -1.385099 19 1 0 -1.072976 -2.478874 0.251464 20 1 0 -0.086497 -0.981139 1.992395 21 1 0 -1.814680 -0.937817 2.231491 22 1 0 -0.084489 1.361673 1.517244 23 1 0 -1.738101 1.325217 2.082816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2014157 0.8554062 0.6576739 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4483172519 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.97D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.004642 0.001587 0.007484 Ang= -1.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676562959 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001515266 0.001115050 0.001374211 2 6 -0.001513859 0.001652432 0.000886892 3 6 -0.000466670 -0.000100968 0.003951592 4 8 -0.000067904 -0.000811382 -0.001772906 5 6 -0.000528730 0.000478101 0.001837594 6 8 -0.000031416 -0.000038372 0.000610283 7 8 0.000279349 -0.000498873 -0.000949272 8 6 -0.001478333 0.001755274 0.002650147 9 6 0.000343851 -0.000338348 -0.004190707 10 6 -0.000216546 -0.000392635 0.001684470 11 6 0.003383967 -0.004449209 -0.006775162 12 6 -0.000670704 0.001147358 0.000866140 13 6 -0.000391010 0.000796148 -0.000316126 14 1 -0.000002889 -0.000325756 -0.001678905 15 1 0.000048573 0.001266233 0.005797367 16 1 -0.000836134 0.000174589 -0.000850977 17 1 0.000225613 0.000269407 0.000951915 18 1 -0.000343165 -0.000162977 -0.001158531 19 1 -0.000000578 0.000094828 -0.000486987 20 1 -0.000221419 0.000731071 0.001329255 21 1 0.000525468 0.000100336 0.000318644 22 1 0.001861973 -0.002656126 -0.004745502 23 1 -0.001414703 0.000193821 0.000666565 ------------------------------------------------------------------- Cartesian Forces: Max 0.006775162 RMS 0.001828393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004133163 RMS 0.000661288 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01877 0.00251 0.00546 0.00787 0.00902 Eigenvalues --- 0.01155 0.01235 0.01281 0.01403 0.01622 Eigenvalues --- 0.01735 0.01800 0.01964 0.02051 0.02471 Eigenvalues --- 0.02933 0.02957 0.03368 0.03708 0.03891 Eigenvalues --- 0.04062 0.04198 0.04550 0.04897 0.05214 Eigenvalues --- 0.05889 0.05991 0.07185 0.08132 0.08740 Eigenvalues --- 0.09337 0.09912 0.10479 0.11108 0.11380 Eigenvalues --- 0.12490 0.13155 0.15135 0.16309 0.17866 Eigenvalues --- 0.18582 0.20555 0.22629 0.23378 0.25790 Eigenvalues --- 0.26767 0.28849 0.30218 0.31005 0.32275 Eigenvalues --- 0.33162 0.33229 0.34022 0.34393 0.35016 Eigenvalues --- 0.35270 0.35595 0.36193 0.36398 0.37410 Eigenvalues --- 0.41463 0.92633 0.937601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D57 1 0.51790 0.44997 0.19673 -0.15978 0.15862 D8 D6 D82 D14 D3 1 -0.15481 0.14751 -0.14329 0.14125 0.13575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06254 -0.07493 0.00266 -0.01877 2 R2 0.01055 -0.00597 0.00093 0.00251 3 R3 -0.22158 0.51790 -0.00191 0.00546 4 R4 0.00444 -0.01289 0.00038 0.00787 5 R5 0.00771 0.00575 0.00175 0.00902 6 R6 -0.21242 0.44997 -0.00247 0.01155 7 R7 0.00797 -0.00281 -0.00383 0.01235 8 R8 0.00045 -0.00625 0.00075 0.01281 9 R9 -0.00078 -0.00025 -0.00016 0.01403 10 R10 0.32164 0.12194 0.00194 0.01622 11 R11 -0.00052 0.00457 0.00182 0.01735 12 R12 -0.00060 0.00059 -0.00007 0.01800 13 R13 -0.05284 0.10609 0.00097 0.01964 14 R14 0.05512 -0.06487 0.00274 0.02051 15 R15 -0.00044 -0.00012 0.00091 0.02471 16 R16 0.04900 -0.07078 0.00005 0.02933 17 R17 -0.00041 -0.00055 0.00028 0.02957 18 R18 0.05122 -0.01180 0.00081 0.03368 19 R19 0.00182 0.00210 0.00019 0.03708 20 R20 0.01788 -0.03456 -0.00023 0.03891 21 R21 0.12511 0.19673 0.00128 0.04062 22 R22 0.00174 0.00171 0.00120 0.04198 23 R23 0.00463 0.00443 -0.00003 0.04550 24 R24 0.00245 0.00545 -0.00001 0.04897 25 R25 -0.00098 -0.00047 -0.00005 0.05214 26 R26 0.00026 0.00078 0.00016 0.05889 27 R27 -0.00264 0.00396 -0.00006 0.05991 28 A1 -0.00789 0.01866 0.00037 0.07185 29 A2 0.01518 -0.02527 0.00062 0.08132 30 A3 -0.05849 0.03068 -0.00063 0.08740 31 A4 -0.00206 0.01331 0.00132 0.09337 32 A5 -0.01707 0.03016 -0.00062 0.09912 33 A6 0.13233 -0.12402 0.00017 0.10479 34 A7 -0.01267 -0.00003 0.00042 0.11108 35 A8 -0.01657 -0.00175 0.00082 0.11380 36 A9 -0.04387 0.03333 0.00074 0.12490 37 A10 -0.00229 -0.00366 -0.00019 0.13155 38 A11 -0.01235 0.02061 0.00049 0.15135 39 A12 0.16377 -0.10775 0.00036 0.16309 40 A13 0.00812 0.00341 0.00232 0.17866 41 A14 -0.00341 -0.00703 -0.00128 0.18582 42 A15 0.00382 -0.01177 -0.00076 0.20555 43 A16 -0.00472 0.00355 -0.00097 0.22629 44 A17 -0.02617 0.01211 0.00006 0.23378 45 A18 0.01674 -0.00253 0.00061 0.25790 46 A19 0.00860 -0.01558 0.00000 0.26767 47 A20 0.00419 -0.00557 0.00012 0.28849 48 A21 -0.00229 0.00095 0.00054 0.30218 49 A22 -0.00188 0.00483 -0.00092 0.31005 50 A23 -0.00919 0.02094 0.00007 0.32275 51 A24 0.02383 -0.01315 0.00043 0.33162 52 A25 0.00565 0.00160 -0.00013 0.33229 53 A26 -0.01957 0.00353 -0.00140 0.34022 54 A27 0.01300 -0.01556 0.00037 0.34393 55 A28 0.00491 0.01153 -0.00034 0.35016 56 A29 0.04418 -0.01355 -0.00037 0.35270 57 A30 0.09681 -0.08143 -0.00131 0.35595 58 A31 0.02290 -0.01578 -0.00055 0.36193 59 A32 -0.04275 0.03193 0.00184 0.36398 60 A33 -0.01031 0.00837 -0.00089 0.37410 61 A34 -0.01335 0.00459 0.00154 0.41463 62 A35 0.00568 -0.03133 0.00018 0.92633 63 A36 0.12457 -0.07656 0.00040 0.93760 64 A37 0.02143 -0.01314 0.000001000.00000 65 A38 -0.03334 0.03595 0.000001000.00000 66 A39 -0.00568 -0.02453 0.000001000.00000 67 A40 -0.01662 -0.01187 0.000001000.00000 68 A41 0.12602 -0.10321 0.000001000.00000 69 A42 -0.00923 0.02397 0.000001000.00000 70 A43 0.02734 0.00209 0.000001000.00000 71 A44 -0.00881 0.02535 0.000001000.00000 72 A45 -0.00641 0.04843 0.000001000.00000 73 A46 0.00929 -0.04103 0.000001000.00000 74 A47 -0.00990 -0.01289 0.000001000.00000 75 A48 0.01892 -0.00434 0.000001000.00000 76 A49 -0.00184 -0.02026 0.000001000.00000 77 A50 -0.03025 0.01401 0.000001000.00000 78 A51 -0.02667 0.01142 0.000001000.00000 79 A52 0.05820 -0.01469 0.000001000.00000 80 A53 -0.00560 -0.00781 0.000001000.00000 81 A54 0.00661 0.00147 0.000001000.00000 82 A55 0.00531 -0.00662 0.000001000.00000 83 A56 -0.16116 0.13558 0.000001000.00000 84 A57 -0.10546 0.05008 0.000001000.00000 85 D1 0.00062 0.00082 0.000001000.00000 86 D2 0.01629 0.00579 0.000001000.00000 87 D3 -0.16871 0.13575 0.000001000.00000 88 D4 0.00144 0.01258 0.000001000.00000 89 D5 0.01711 0.01755 0.000001000.00000 90 D6 -0.16789 0.14751 0.000001000.00000 91 D7 0.16231 -0.15978 0.000001000.00000 92 D8 0.17798 -0.15481 0.000001000.00000 93 D9 -0.00702 -0.02484 0.000001000.00000 94 D10 -0.00265 -0.00535 0.000001000.00000 95 D11 -0.00549 -0.03680 0.000001000.00000 96 D12 -0.01610 0.01162 0.000001000.00000 97 D13 -0.01894 -0.01983 0.000001000.00000 98 D14 -0.16499 0.14125 0.000001000.00000 99 D15 -0.16783 0.10980 0.000001000.00000 100 D16 -0.01203 -0.00705 0.000001000.00000 101 D17 0.00543 -0.02346 0.000001000.00000 102 D18 -0.01198 -0.00287 0.000001000.00000 103 D19 -0.01705 0.01088 0.000001000.00000 104 D20 0.00041 -0.00553 0.000001000.00000 105 D21 -0.01700 0.01506 0.000001000.00000 106 D22 -0.00726 0.01783 0.000001000.00000 107 D23 0.01020 0.00142 0.000001000.00000 108 D24 -0.00720 0.02201 0.000001000.00000 109 D25 0.00175 0.00370 0.000001000.00000 110 D26 0.00234 0.00778 0.000001000.00000 111 D27 0.02768 -0.00531 0.000001000.00000 112 D28 -0.02210 0.00018 0.000001000.00000 113 D29 -0.02151 0.00427 0.000001000.00000 114 D30 0.16742 -0.12509 0.000001000.00000 115 D31 0.16800 -0.12101 0.000001000.00000 116 D32 0.19335 -0.13410 0.000001000.00000 117 D33 -0.03273 -0.00950 0.000001000.00000 118 D34 -0.04243 0.00747 0.000001000.00000 119 D35 -0.02182 0.01358 0.000001000.00000 120 D36 -0.01168 -0.00721 0.000001000.00000 121 D37 -0.02138 0.00975 0.000001000.00000 122 D38 -0.00077 0.01586 0.000001000.00000 123 D39 -0.02727 -0.00975 0.000001000.00000 124 D40 -0.03697 0.00722 0.000001000.00000 125 D41 -0.01636 0.01333 0.000001000.00000 126 D42 0.09800 -0.07986 0.000001000.00000 127 D43 -0.09321 0.06748 0.000001000.00000 128 D44 -0.00276 -0.00816 0.000001000.00000 129 D45 -0.00328 -0.01194 0.000001000.00000 130 D46 -0.00697 -0.01635 0.000001000.00000 131 D47 -0.02410 -0.02529 0.000001000.00000 132 D48 -0.03125 -0.02861 0.000001000.00000 133 D49 -0.02823 -0.03140 0.000001000.00000 134 D50 0.00289 0.00953 0.000001000.00000 135 D51 0.00543 0.03773 0.000001000.00000 136 D52 -0.08919 -0.03146 0.000001000.00000 137 D53 -0.08181 -0.03057 0.000001000.00000 138 D54 -0.00844 0.00579 0.000001000.00000 139 D55 -0.00107 0.00667 0.000001000.00000 140 D56 0.05380 0.05727 0.000001000.00000 141 D57 -0.08899 0.15862 0.000001000.00000 142 D58 0.04782 0.02954 0.000001000.00000 143 D59 0.07844 0.01889 0.000001000.00000 144 D60 -0.03056 0.02211 0.000001000.00000 145 D61 -0.17336 0.12346 0.000001000.00000 146 D62 -0.03654 -0.00562 0.000001000.00000 147 D63 -0.00592 -0.01627 0.000001000.00000 148 D64 0.07043 0.00286 0.000001000.00000 149 D65 0.20027 -0.09340 0.000001000.00000 150 D66 0.01900 0.02808 0.000001000.00000 151 D67 0.06410 -0.00172 0.000001000.00000 152 D68 0.19394 -0.09797 0.000001000.00000 153 D69 0.01267 0.02350 0.000001000.00000 154 D70 -0.03265 0.03456 0.000001000.00000 155 D71 0.02188 0.02424 0.000001000.00000 156 D72 -0.00391 0.03470 0.000001000.00000 157 D73 -0.12962 0.08947 0.000001000.00000 158 D74 -0.07508 0.07915 0.000001000.00000 159 D75 -0.10088 0.08962 0.000001000.00000 160 D76 0.04489 -0.02877 0.000001000.00000 161 D77 0.09942 -0.03909 0.000001000.00000 162 D78 0.07363 -0.02863 0.000001000.00000 163 D79 0.06255 -0.06717 0.000001000.00000 164 D80 0.03880 -0.02989 0.000001000.00000 165 D81 0.03816 -0.04997 0.000001000.00000 166 D82 0.13825 -0.14329 0.000001000.00000 167 D83 0.11450 -0.10601 0.000001000.00000 168 D84 0.11386 -0.12609 0.000001000.00000 169 D85 0.07132 -0.05429 0.000001000.00000 170 D86 0.04757 -0.01702 0.000001000.00000 171 D87 0.04693 -0.03709 0.000001000.00000 172 D88 -0.02319 -0.01800 0.000001000.00000 173 D89 -0.04694 0.01928 0.000001000.00000 174 D90 -0.04758 -0.00080 0.000001000.00000 175 D91 -0.02696 0.00427 0.000001000.00000 176 D92 -0.02245 -0.00927 0.000001000.00000 177 D93 -0.00802 0.01165 0.000001000.00000 178 D94 -0.03383 0.02315 0.000001000.00000 179 D95 -0.09961 0.04365 0.000001000.00000 180 D96 -0.09232 0.03203 0.000001000.00000 181 D97 -0.01102 -0.05061 0.000001000.00000 182 D98 -0.07680 -0.03011 0.000001000.00000 183 D99 -0.06951 -0.04173 0.000001000.00000 184 D100 -0.01499 -0.01520 0.000001000.00000 185 D101 -0.08077 0.00530 0.000001000.00000 186 D102 -0.07348 -0.00632 0.000001000.00000 187 D103 0.08349 -0.04293 0.000001000.00000 188 D104 0.06037 0.01685 0.000001000.00000 189 D105 0.07674 -0.00830 0.000001000.00000 RFO step: Lambda0=3.685777132D-04 Lambda=-3.19096328D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.02843174 RMS(Int)= 0.00099689 Iteration 2 RMS(Cart)= 0.00087432 RMS(Int)= 0.00047038 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00047038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62933 0.00139 0.00000 0.01045 0.01037 2.63969 R2 2.79835 0.00019 0.00000 -0.00312 -0.00297 2.79539 R3 4.34402 0.00063 0.00000 -0.04491 -0.04468 4.29934 R4 2.04250 -0.00039 0.00000 -0.00131 -0.00131 2.04118 R5 2.78803 0.00123 0.00000 0.00323 0.00259 2.79061 R6 4.31940 0.00234 0.00000 -0.03867 -0.03919 4.28021 R7 2.03221 0.00031 0.00000 0.00580 0.00689 2.03911 R8 2.64545 -0.00004 0.00000 0.00096 0.00106 2.64651 R9 2.27303 0.00026 0.00000 -0.00024 -0.00024 2.27278 R10 4.34191 0.00305 0.00000 0.14205 0.14290 4.48481 R11 2.64291 0.00042 0.00000 0.00360 0.00402 2.64693 R12 2.27066 0.00015 0.00000 0.00072 0.00072 2.27138 R13 2.65673 0.00067 0.00000 -0.00426 -0.00405 2.65269 R14 2.62200 0.00140 0.00000 0.01144 0.01159 2.63359 R15 2.05591 -0.00001 0.00000 -0.00035 -0.00035 2.05555 R16 2.62200 0.00036 0.00000 0.00995 0.00999 2.63198 R17 2.05552 0.00003 0.00000 -0.00031 -0.00031 2.05521 R18 2.86695 -0.00125 0.00000 0.00360 0.00338 2.87034 R19 2.05384 0.00012 0.00000 0.00052 0.00052 2.05436 R20 2.86747 -0.00108 0.00000 -0.00751 -0.00748 2.85999 R21 4.56634 0.00413 0.00000 0.15715 0.15610 4.72244 R22 2.05500 0.00011 0.00000 -0.00020 -0.00020 2.05480 R23 2.94529 -0.00003 0.00000 -0.00205 -0.00251 2.94278 R24 2.06446 0.00011 0.00000 0.00348 0.00402 2.06847 R25 2.07410 -0.00019 0.00000 0.00030 0.00030 2.07440 R26 2.06749 0.00004 0.00000 -0.00104 -0.00104 2.06645 R27 2.07620 -0.00031 0.00000 -0.00001 -0.00001 2.07619 A1 1.87563 -0.00055 0.00000 0.00487 0.00502 1.88065 A2 1.84867 0.00036 0.00000 0.02157 0.02152 1.87019 A3 2.20671 0.00042 0.00000 -0.01110 -0.01165 2.19506 A4 1.72641 -0.00011 0.00000 -0.02352 -0.02351 1.70290 A5 2.07206 0.00043 0.00000 -0.00257 -0.00233 2.06973 A6 1.61941 -0.00073 0.00000 0.01467 0.01486 1.63427 A7 1.87267 0.00023 0.00000 -0.00678 -0.00692 1.86575 A8 1.88812 -0.00084 0.00000 -0.02043 -0.02094 1.86718 A9 2.21931 0.00017 0.00000 -0.00708 -0.00855 2.21075 A10 1.77251 -0.00037 0.00000 -0.02486 -0.02583 1.74669 A11 2.10749 -0.00038 0.00000 -0.01403 -0.01479 2.09271 A12 1.46032 0.00101 0.00000 0.09937 0.10036 1.56067 A13 1.88993 -0.00048 0.00000 0.00160 0.00180 1.89173 A14 2.27541 0.00041 0.00000 -0.00212 -0.00287 2.27254 A15 1.60066 -0.00001 0.00000 0.02710 0.02671 1.62737 A16 2.11768 0.00006 0.00000 0.00038 0.00090 2.11858 A17 1.61296 -0.00105 0.00000 -0.07466 -0.07475 1.53821 A18 1.49499 0.00056 0.00000 0.02918 0.02974 1.52473 A19 1.89820 0.00043 0.00000 0.00093 0.00053 1.89874 A20 1.88329 0.00033 0.00000 -0.00358 -0.00397 1.87932 A21 2.27455 0.00015 0.00000 0.00445 0.00446 2.27901 A22 2.12532 -0.00047 0.00000 -0.00068 -0.00067 2.12465 A23 2.06908 0.00017 0.00000 0.00212 0.00155 2.07063 A24 2.08283 -0.00002 0.00000 0.00275 0.00302 2.08584 A25 2.09666 0.00002 0.00000 -0.00276 -0.00253 2.09414 A26 2.07683 -0.00070 0.00000 -0.01066 -0.01135 2.06548 A27 2.08703 0.00012 0.00000 0.00379 0.00407 2.09111 A28 2.09551 0.00047 0.00000 0.00398 0.00428 2.09980 A29 1.61308 0.00111 0.00000 0.01382 0.01386 1.62694 A30 1.76277 -0.00050 0.00000 0.01677 0.01680 1.77958 A31 1.69773 0.00002 0.00000 0.02270 0.02300 1.72073 A32 2.07537 -0.00021 0.00000 -0.01271 -0.01327 2.06211 A33 2.09509 0.00003 0.00000 -0.00132 -0.00168 2.09341 A34 2.03899 -0.00007 0.00000 -0.00751 -0.00828 2.03071 A35 1.68559 0.00001 0.00000 -0.01211 -0.01223 1.67336 A36 1.65799 0.00029 0.00000 0.04622 0.04675 1.70475 A37 1.71893 0.00001 0.00000 -0.01024 -0.01121 1.70772 A38 2.09682 0.00019 0.00000 -0.00482 -0.00503 2.09179 A39 1.55790 0.00010 0.00000 -0.01451 -0.01398 1.54392 A40 2.09811 -0.00041 0.00000 -0.01147 -0.01146 2.08665 A41 2.09657 -0.00004 0.00000 0.03804 0.03698 2.13355 A42 2.01815 0.00010 0.00000 0.00738 0.00735 2.02550 A43 1.40527 0.00009 0.00000 -0.00347 -0.00333 1.40193 A44 1.96408 -0.00069 0.00000 -0.00261 -0.00268 1.96140 A45 1.89404 0.00089 0.00000 0.03043 0.03178 1.92583 A46 1.89038 -0.00041 0.00000 -0.01510 -0.01548 1.87491 A47 1.96487 -0.00008 0.00000 -0.01034 -0.01197 1.95290 A48 1.89707 0.00082 0.00000 0.00690 0.00723 1.90430 A49 1.84853 -0.00056 0.00000 -0.01039 -0.00993 1.83860 A50 1.97595 0.00114 0.00000 -0.00214 -0.00245 1.97351 A51 1.94608 -0.00041 0.00000 -0.00109 -0.00093 1.94515 A52 1.84587 -0.00086 0.00000 -0.00370 -0.00366 1.84221 A53 1.94955 -0.00034 0.00000 -0.00309 -0.00328 1.94627 A54 1.89658 0.00000 0.00000 0.00807 0.00844 1.90502 A55 1.84095 0.00041 0.00000 0.00268 0.00263 1.84357 A56 1.22308 -0.00070 0.00000 -0.08924 -0.08862 1.13447 A57 2.00627 -0.00058 0.00000 -0.07038 -0.07058 1.93569 D1 -0.02967 0.00000 0.00000 0.00496 0.00464 -0.02503 D2 -1.92951 0.00069 0.00000 0.04542 0.04572 -1.88378 D3 2.67941 -0.00004 0.00000 -0.06656 -0.06663 2.61278 D4 1.80282 -0.00018 0.00000 -0.01074 -0.01100 1.79182 D5 -0.09702 0.00050 0.00000 0.02972 0.03008 -0.06694 D6 -1.77129 -0.00023 0.00000 -0.08226 -0.08227 -1.85356 D7 -2.63266 -0.00065 0.00000 0.02163 0.02116 -2.61150 D8 1.75069 0.00004 0.00000 0.06209 0.06224 1.81293 D9 0.07642 -0.00070 0.00000 -0.04989 -0.05011 0.02631 D10 0.07888 0.00022 0.00000 0.01433 0.01455 0.09343 D11 -3.05527 -0.00065 0.00000 -0.01483 -0.01479 -3.07006 D12 -1.83931 0.00003 0.00000 -0.00124 -0.00093 -1.84024 D13 1.30972 -0.00085 0.00000 -0.03041 -0.03026 1.27946 D14 2.73054 0.00084 0.00000 -0.00417 -0.00419 2.72635 D15 -0.40361 -0.00003 0.00000 -0.03333 -0.03352 -0.43713 D16 1.10488 0.00005 0.00000 -0.02143 -0.02185 1.08303 D17 -0.99084 0.00007 0.00000 -0.01447 -0.01467 -1.00551 D18 -3.07173 0.00027 0.00000 -0.01753 -0.01767 -3.08940 D19 3.04467 -0.00048 0.00000 -0.01880 -0.01942 3.02525 D20 0.94895 -0.00046 0.00000 -0.01184 -0.01224 0.93671 D21 -1.13194 -0.00026 0.00000 -0.01490 -0.01525 -1.14718 D22 -1.15032 -0.00021 0.00000 -0.02179 -0.02231 -1.17263 D23 3.03714 -0.00019 0.00000 -0.01483 -0.01513 3.02202 D24 0.95626 0.00001 0.00000 -0.01789 -0.01813 0.93813 D25 -0.02930 -0.00023 0.00000 -0.02284 -0.02260 -0.05189 D26 3.13211 0.00020 0.00000 -0.01463 -0.01433 3.11778 D27 -1.65440 0.00091 0.00000 0.04679 0.04727 -1.60713 D28 1.95001 -0.00123 0.00000 -0.05851 -0.05852 1.89149 D29 -1.17177 -0.00081 0.00000 -0.05030 -0.05025 -1.22202 D30 -2.77166 -0.00033 0.00000 0.04126 0.04123 -2.73043 D31 0.38974 0.00009 0.00000 0.04947 0.04950 0.43924 D32 1.88642 0.00080 0.00000 0.11089 0.11110 1.99752 D33 -0.91378 -0.00042 0.00000 -0.03806 -0.03792 -0.95170 D34 1.20087 -0.00017 0.00000 -0.03640 -0.03636 1.16451 D35 -3.04242 0.00000 0.00000 -0.02083 -0.02079 -3.06321 D36 -2.88149 -0.00021 0.00000 -0.01219 -0.01248 -2.89396 D37 -0.76684 0.00004 0.00000 -0.01053 -0.01092 -0.77776 D38 1.27306 0.00021 0.00000 0.00504 0.00465 1.27771 D39 1.30453 0.00000 0.00000 -0.01520 -0.01500 1.28953 D40 -2.86400 0.00026 0.00000 -0.01354 -0.01344 -2.87745 D41 -0.82411 0.00042 0.00000 0.00203 0.00213 -0.82198 D42 1.88582 -0.00027 0.00000 0.04892 0.04960 1.93541 D43 -1.74017 -0.00017 0.00000 -0.02932 -0.02795 -1.76812 D44 0.07977 0.00038 0.00000 0.03219 0.03219 0.11196 D45 -3.07949 0.00001 0.00000 0.02483 0.02474 -3.05475 D46 1.69600 -0.00001 0.00000 0.03602 0.03556 1.73156 D47 0.17063 -0.00066 0.00000 -0.04310 -0.04280 0.12783 D48 -1.72107 -0.00013 0.00000 -0.04277 -0.04159 -1.76266 D49 2.44589 -0.00026 0.00000 -0.04797 -0.04668 2.39920 D50 -0.09762 -0.00043 0.00000 -0.02880 -0.02884 -0.12647 D51 3.03730 0.00036 0.00000 -0.00262 -0.00262 3.03468 D52 0.08915 -0.00150 0.00000 -0.05271 -0.05257 0.03659 D53 -2.81997 -0.00106 0.00000 -0.03934 -0.03925 -2.85922 D54 2.95162 -0.00084 0.00000 -0.04486 -0.04479 2.90683 D55 0.04250 -0.00040 0.00000 -0.03148 -0.03147 0.01102 D56 1.10457 0.00100 0.00000 0.04749 0.04810 1.15268 D57 -0.63533 0.00061 0.00000 0.00154 0.00169 -0.63364 D58 1.54550 0.00070 0.00000 0.03593 0.03507 1.58057 D59 2.91677 0.00091 0.00000 0.02473 0.02453 2.94130 D60 -1.75562 0.00034 0.00000 0.03866 0.03938 -1.71624 D61 2.78766 -0.00005 0.00000 -0.00729 -0.00703 2.78063 D62 -1.31469 0.00004 0.00000 0.02710 0.02634 -1.28835 D63 0.05658 0.00025 0.00000 0.01590 0.01581 0.07238 D64 -1.25207 0.00092 0.00000 0.04233 0.04251 -1.20956 D65 0.56266 0.00095 0.00000 0.06743 0.06732 0.62998 D66 -2.99454 0.00024 0.00000 0.00788 0.00770 -2.98684 D67 1.65590 0.00043 0.00000 0.02885 0.02908 1.68498 D68 -2.81255 0.00046 0.00000 0.05395 0.05389 -2.75867 D69 -0.08657 -0.00026 0.00000 -0.00560 -0.00573 -0.09230 D70 1.08342 0.00058 0.00000 -0.01136 -0.01195 1.07148 D71 -1.13261 0.00047 0.00000 -0.00450 -0.00474 -1.13735 D72 -3.12502 0.00066 0.00000 -0.00506 -0.00535 -3.13037 D73 -0.64456 -0.00037 0.00000 -0.03391 -0.03414 -0.67870 D74 -2.86059 -0.00049 0.00000 -0.02705 -0.02694 -2.88753 D75 1.43019 -0.00029 0.00000 -0.02762 -0.02755 1.40264 D76 2.89948 0.00030 0.00000 0.02224 0.02173 2.92121 D77 0.68344 0.00018 0.00000 0.02910 0.02894 0.71238 D78 -1.30896 0.00038 0.00000 0.02854 0.02833 -1.28063 D79 -1.26621 0.00012 0.00000 0.01634 0.01620 -1.25001 D80 0.92010 0.00020 0.00000 0.02382 0.02275 0.94285 D81 2.91932 -0.00020 0.00000 0.01950 0.01914 2.93846 D82 0.48934 0.00034 0.00000 0.02924 0.02917 0.51851 D83 2.67565 0.00042 0.00000 0.03672 0.03573 2.71138 D84 -1.60832 0.00002 0.00000 0.03239 0.03211 -1.57621 D85 -1.40682 0.00009 0.00000 0.02285 0.02312 -1.38369 D86 0.77949 0.00017 0.00000 0.03033 0.02968 0.80917 D87 2.77871 -0.00024 0.00000 0.02601 0.02607 2.80478 D88 -3.04477 -0.00006 0.00000 0.00294 0.00297 -3.04179 D89 -0.85846 0.00002 0.00000 0.01043 0.00953 -0.84893 D90 1.14076 -0.00039 0.00000 0.00610 0.00591 1.14668 D91 -1.85993 0.00000 0.00000 -0.00862 -0.00860 -1.86853 D92 0.32112 0.00028 0.00000 -0.00981 -0.01021 0.31091 D93 2.31450 0.00044 0.00000 -0.00025 -0.00021 2.31429 D94 0.12533 -0.00048 0.00000 -0.01325 -0.01295 0.11238 D95 2.33954 -0.00040 0.00000 -0.01906 -0.01892 2.32062 D96 -1.91990 -0.00009 0.00000 -0.01267 -0.01246 -1.93236 D97 -2.02182 -0.00108 0.00000 -0.04369 -0.04385 -2.06567 D98 0.19239 -0.00099 0.00000 -0.04950 -0.04982 0.14257 D99 2.21613 -0.00069 0.00000 -0.04310 -0.04336 2.17277 D100 2.21912 -0.00087 0.00000 -0.02915 -0.02916 2.18997 D101 -1.84985 -0.00079 0.00000 -0.03497 -0.03513 -1.88498 D102 0.17389 -0.00048 0.00000 -0.02857 -0.02867 0.14523 D103 -0.81127 0.00027 0.00000 0.04652 0.04566 -0.76560 D104 1.37458 -0.00001 0.00000 0.05856 0.05748 1.43206 D105 -2.83771 0.00059 0.00000 0.05470 0.05360 -2.78411 Item Value Threshold Converged? Maximum Force 0.004133 0.000015 NO RMS Force 0.000661 0.000010 NO Maximum Displacement 0.156761 0.000060 NO RMS Displacement 0.028630 0.000040 NO Predicted change in Energy=-1.714483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664696 0.788762 0.183312 2 6 0 -1.638089 -0.129440 0.584117 3 6 0 -0.925330 -1.343472 1.030021 4 8 0 0.446399 -1.151520 0.823044 5 6 0 0.659615 0.169287 0.408368 6 8 0 -1.353157 -2.375277 1.475936 7 8 0 1.766208 0.617312 0.268934 8 6 0 -2.965918 0.332981 -1.812081 9 6 0 -1.939084 1.208823 -2.198095 10 6 0 -0.621314 0.770721 -2.091315 11 6 0 -2.620844 -0.915938 -1.298908 12 6 0 -1.424404 -1.655502 -1.857550 13 6 0 -0.325095 -0.688992 -2.388977 14 1 0 -0.748945 1.864034 0.241709 15 1 0 -2.613623 0.099262 0.984586 16 1 0 -3.382368 -1.529600 -0.823686 17 1 0 -3.974630 0.716715 -1.676243 18 1 0 -2.156274 2.263856 -2.348243 19 1 0 0.197023 1.469963 -2.243669 20 1 0 0.667923 -0.976281 -2.032385 21 1 0 -0.279103 -0.762817 -3.484200 22 1 0 -1.028438 -2.354889 -1.114453 23 1 0 -1.782232 -2.282278 -2.684663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396866 0.000000 3 C 2.308953 1.476729 0.000000 4 O 2.325614 2.333843 1.400473 0.000000 5 C 1.479256 2.323697 2.277486 1.400695 0.000000 6 O 3.486545 2.433169 1.202705 2.272059 3.415517 7 O 2.438446 3.499460 3.415890 2.275456 1.201964 8 C 3.079765 2.778259 3.879695 4.559773 4.254606 9 C 2.733426 3.101975 4.238235 4.515421 3.824594 10 C 2.275112 3.000343 3.782192 3.650823 2.872441 11 C 2.988226 2.264988 2.912295 3.737132 3.854078 12 C 3.273637 2.887258 2.946948 3.307489 3.578739 13 C 2.985927 3.297930 3.532446 3.335598 3.087303 14 H 1.080148 2.209470 3.307664 3.295507 2.209974 15 H 2.217152 1.079048 2.221233 3.309725 3.324306 16 H 3.711414 2.642890 3.083490 4.184987 4.554317 17 H 3.797210 3.359260 4.567983 5.411306 5.110921 18 H 3.287777 3.820355 5.093202 5.338142 4.462663 19 H 2.663987 3.731233 4.460060 4.042164 2.989824 20 H 3.130585 3.588999 3.471544 2.869365 2.696233 21 H 4.000840 4.335805 4.597060 4.385178 4.111215 22 H 3.420386 2.865211 2.373261 2.716088 3.397053 23 H 4.348040 3.916683 3.926132 4.306903 4.641080 6 7 8 9 10 6 O 0.000000 7 O 4.488083 0.000000 8 C 4.554856 5.177305 0.000000 9 C 5.166003 4.490580 1.403743 0.000000 10 C 4.812295 3.360740 2.401407 1.392786 0.000000 11 C 3.381783 4.904611 1.393636 2.405814 2.733285 12 C 3.411053 4.457311 2.516425 2.930054 2.566351 13 C 4.340279 3.625530 2.889842 2.498619 1.518918 14 H 4.456473 2.807321 3.387793 2.792557 2.579656 15 H 2.820202 4.468048 2.828441 3.437380 3.725764 16 H 3.181372 5.684267 2.149317 3.386891 3.810746 17 H 5.135053 6.062246 1.087752 2.158228 3.379339 18 H 6.065550 4.994656 2.161312 1.087571 2.156749 19 H 5.569954 3.082617 3.388686 2.152493 1.087118 20 H 4.283722 3.006965 3.868785 3.405675 2.172008 21 H 5.325089 4.491554 3.348989 2.880445 2.099755 22 H 2.610742 4.307875 3.386024 3.834527 3.299916 23 H 4.183699 5.451860 3.000348 3.528333 3.319728 11 12 13 14 15 11 C 0.000000 12 C 1.513440 0.000000 13 C 2.551513 1.557253 0.000000 14 H 3.688598 4.153344 3.690271 0.000000 15 H 2.499005 3.545584 4.152063 2.672697 0.000000 16 H 1.087353 2.217735 3.536054 4.425691 2.552255 17 H 2.154223 3.487683 3.975313 3.924274 3.051819 18 H 3.380535 4.017185 3.474794 2.974607 4.000298 19 H 3.811229 3.542124 2.225940 2.688354 4.494461 20 H 3.370106 2.206748 1.093516 3.904665 4.585569 21 H 3.206664 2.180502 1.098671 4.582956 5.114998 22 H 2.154149 1.094589 2.212310 4.440338 3.597447 23 H 2.119073 1.097727 2.179274 5.179115 4.452676 16 17 18 19 20 16 H 0.000000 17 H 2.474583 0.000000 18 H 4.268242 2.480252 0.000000 19 H 4.881165 4.276920 2.485802 0.000000 20 H 4.262859 4.954430 4.309796 2.500100 0.000000 21 H 4.158912 4.372030 3.738304 2.598253 1.746479 22 H 2.511301 4.293065 4.911930 4.172095 2.370822 23 H 2.567137 3.849348 4.573884 4.265119 2.852078 21 22 23 21 H 0.000000 22 H 2.951592 0.000000 23 H 2.281977 1.743283 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416977 -0.714806 -1.098467 2 6 0 0.394507 0.681514 -1.130386 3 6 0 1.447351 1.149029 -0.206440 4 8 0 2.026532 0.030454 0.405660 5 6 0 1.503852 -1.127645 -0.183883 6 8 0 1.801012 2.265700 0.066446 7 8 0 1.921387 -2.220700 0.091094 8 6 0 -2.353715 0.580061 -0.735785 9 6 0 -2.278704 -0.819520 -0.658064 10 6 0 -1.332123 -1.384727 0.193041 11 6 0 -1.450924 1.339567 0.006065 12 6 0 -1.021021 0.869788 1.379015 13 6 0 -1.040113 -0.682030 1.507597 14 1 0 0.153014 -1.369337 -1.916167 15 1 0 0.091898 1.302310 -1.959473 16 1 0 -1.367547 2.407445 -0.181074 17 1 0 -2.919940 1.042376 -1.541303 18 1 0 -2.777132 -1.430139 -1.407414 19 1 0 -1.151239 -2.456402 0.168170 20 1 0 -0.121331 -1.057728 1.966364 21 1 0 -1.852057 -0.977476 2.186226 22 1 0 -0.042757 1.288568 1.635427 23 1 0 -1.720874 1.299367 2.107488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1948775 0.8672873 0.6664952 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.9259371952 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.011916 0.001396 0.017252 Ang= -2.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678267333 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003487271 0.003102812 -0.001095886 2 6 -0.000897725 -0.001318423 -0.002096216 3 6 -0.000566933 -0.001192999 0.002767804 4 8 0.000016257 -0.000155586 -0.000055917 5 6 -0.000685621 -0.001311081 0.000077941 6 8 0.000365746 -0.000083362 0.000529083 7 8 -0.000325558 -0.000447515 0.000116457 8 6 0.000322048 0.001944699 -0.000161465 9 6 -0.002285962 -0.001530776 -0.000538610 10 6 -0.000702130 -0.000934986 0.001284799 11 6 0.000966178 -0.000429537 0.000395844 12 6 0.000734541 -0.000673145 -0.000657477 13 6 0.000314583 0.001448535 0.000595855 14 1 0.000017748 0.000586565 -0.001626497 15 1 0.000464825 0.000540763 0.001972127 16 1 -0.000318010 -0.000366930 -0.000757147 17 1 -0.000019426 -0.000021277 -0.000066085 18 1 -0.000243710 -0.000044631 -0.000316574 19 1 -0.000069520 0.000194082 0.000212271 20 1 0.000084018 0.000749309 0.001278497 21 1 0.000382734 -0.000276606 0.000491284 22 1 -0.000544740 -0.000112253 -0.002337362 23 1 -0.000496613 0.000332343 -0.000012725 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487271 RMS 0.001073968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002279241 RMS 0.000510091 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02026 0.00294 0.00497 0.00789 0.00853 Eigenvalues --- 0.01159 0.01272 0.01298 0.01437 0.01663 Eigenvalues --- 0.01718 0.01819 0.01950 0.02035 0.02473 Eigenvalues --- 0.02926 0.02998 0.03363 0.03698 0.03882 Eigenvalues --- 0.04039 0.04188 0.04529 0.04892 0.05214 Eigenvalues --- 0.05856 0.05984 0.07174 0.08128 0.08732 Eigenvalues --- 0.09293 0.09904 0.10436 0.11073 0.11322 Eigenvalues --- 0.12403 0.13065 0.15008 0.16231 0.17735 Eigenvalues --- 0.18530 0.20486 0.22517 0.23360 0.25697 Eigenvalues --- 0.26663 0.28809 0.30191 0.30885 0.32262 Eigenvalues --- 0.33160 0.33214 0.33728 0.34389 0.35008 Eigenvalues --- 0.35243 0.35524 0.36185 0.36348 0.37402 Eigenvalues --- 0.41441 0.92630 0.937591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D6 1 0.51778 0.44709 0.17422 -0.15701 0.15445 D57 D8 D32 D82 D3 1 0.15325 -0.15289 -0.15053 -0.14654 0.14285 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06577 -0.07905 -0.00110 -0.02026 2 R2 0.01260 -0.00762 0.00011 0.00294 3 R3 -0.25524 0.51778 -0.00125 0.00497 4 R4 0.00526 -0.01332 0.00002 0.00789 5 R5 0.00860 0.00565 0.00098 0.00853 6 R6 -0.24655 0.44709 -0.00042 0.01159 7 R7 0.01066 -0.00812 -0.00049 0.01272 8 R8 0.00111 -0.00565 -0.00086 0.01298 9 R9 -0.00112 0.00000 0.00000 0.01437 10 R10 0.29815 0.08845 0.00028 0.01663 11 R11 -0.00001 0.00446 0.00064 0.01718 12 R12 -0.00096 0.00068 -0.00020 0.01819 13 R13 -0.05158 0.10952 0.00031 0.01950 14 R14 0.05945 -0.06544 0.00068 0.02035 15 R15 -0.00047 -0.00008 0.00007 0.02473 16 R16 0.05291 -0.07352 0.00010 0.02926 17 R17 -0.00043 -0.00062 -0.00096 0.02998 18 R18 0.04784 -0.00995 0.00029 0.03363 19 R19 0.00207 0.00196 0.00042 0.03698 20 R20 0.02121 -0.03590 -0.00002 0.03882 21 R21 0.06892 0.17422 0.00057 0.04039 22 R22 0.00202 0.00164 0.00017 0.04188 23 R23 0.00323 0.00576 0.00009 0.04529 24 R24 0.00374 0.00545 -0.00017 0.04892 25 R25 -0.00121 -0.00062 -0.00082 0.05214 26 R26 0.00053 0.00070 0.00046 0.05856 27 R27 -0.00273 0.00444 -0.00005 0.05984 28 A1 -0.00907 0.02281 0.00036 0.07174 29 A2 0.01382 -0.02441 0.00087 0.08128 30 A3 -0.06198 0.03029 -0.00152 0.08732 31 A4 0.01249 0.01109 0.00175 0.09293 32 A5 -0.01839 0.02547 -0.00123 0.09904 33 A6 0.12792 -0.11764 0.00088 0.10436 34 A7 -0.01164 -0.00230 0.00001 0.11073 35 A8 -0.01192 -0.00022 0.00116 0.11322 36 A9 -0.05199 0.03950 0.00155 0.12403 37 A10 0.00833 -0.00275 0.00016 0.13065 38 A11 -0.01919 0.03207 0.00080 0.15008 39 A12 0.15519 -0.12208 -0.00046 0.16231 40 A13 0.00744 0.00434 0.00265 0.17735 41 A14 -0.00418 -0.00726 -0.00021 0.18530 42 A15 -0.01202 -0.00772 -0.00252 0.20486 43 A16 -0.00324 0.00286 -0.00089 0.22517 44 A17 -0.01019 0.02296 -0.00008 0.23360 45 A18 0.01934 -0.01367 0.00060 0.25697 46 A19 0.01035 -0.01551 -0.00098 0.26663 47 A20 0.00430 -0.00777 0.00088 0.28809 48 A21 -0.00311 0.00092 0.00074 0.30191 49 A22 -0.00120 0.00630 -0.00002 0.30885 50 A23 -0.01208 0.02180 -0.00032 0.32262 51 A24 0.02538 -0.01466 0.00063 0.33160 52 A25 0.00704 0.00124 -0.00023 0.33214 53 A26 -0.02133 0.00429 -0.00066 0.33728 54 A27 0.01614 -0.01545 0.00082 0.34389 55 A28 0.00647 0.01096 -0.00031 0.35008 56 A29 0.04849 -0.01847 -0.00066 0.35243 57 A30 0.09017 -0.07997 -0.00142 0.35524 58 A31 0.02797 -0.01661 -0.00049 0.36185 59 A32 -0.04665 0.03372 0.00165 0.36348 60 A33 -0.01323 0.01070 -0.00121 0.37402 61 A34 -0.01713 0.00872 0.00133 0.41441 62 A35 0.01319 -0.03029 0.00048 0.92630 63 A36 0.11733 -0.08088 -0.00017 0.93759 64 A37 0.02667 -0.01312 0.000001000.00000 65 A38 -0.03857 0.03714 0.000001000.00000 66 A39 0.00176 -0.02399 0.000001000.00000 67 A40 -0.01586 -0.01033 0.000001000.00000 68 A41 0.11809 -0.10061 0.000001000.00000 69 A42 -0.01116 0.02525 0.000001000.00000 70 A43 0.03398 -0.00334 0.000001000.00000 71 A44 -0.00939 0.02571 0.000001000.00000 72 A45 -0.00544 0.04227 0.000001000.00000 73 A46 0.00902 -0.03700 0.000001000.00000 74 A47 -0.01102 -0.01131 0.000001000.00000 75 A48 0.01844 -0.00637 0.000001000.00000 76 A49 0.00041 -0.01831 0.000001000.00000 77 A50 -0.02981 0.01614 0.000001000.00000 78 A51 -0.02439 0.01274 0.000001000.00000 79 A52 0.05390 -0.01611 0.000001000.00000 80 A53 -0.00556 -0.00937 0.000001000.00000 81 A54 0.00741 0.00110 0.000001000.00000 82 A55 0.00525 -0.00674 0.000001000.00000 83 A56 -0.15146 0.14224 0.000001000.00000 84 A57 -0.09815 0.05614 0.000001000.00000 85 D1 0.00078 -0.00556 0.000001000.00000 86 D2 0.00104 -0.00145 0.000001000.00000 87 D3 -0.17143 0.14285 0.000001000.00000 88 D4 0.01682 0.00604 0.000001000.00000 89 D5 0.01708 0.01015 0.000001000.00000 90 D6 -0.15538 0.15445 0.000001000.00000 91 D7 0.16715 -0.15701 0.000001000.00000 92 D8 0.16741 -0.15289 0.000001000.00000 93 D9 -0.00506 -0.00859 0.000001000.00000 94 D10 -0.00686 -0.00244 0.000001000.00000 95 D11 -0.00720 -0.03228 0.000001000.00000 96 D12 -0.02433 0.01361 0.000001000.00000 97 D13 -0.02467 -0.01623 0.000001000.00000 98 D14 -0.17575 0.13815 0.000001000.00000 99 D15 -0.17609 0.10831 0.000001000.00000 100 D16 -0.01419 -0.00235 0.000001000.00000 101 D17 0.00419 -0.01746 0.000001000.00000 102 D18 -0.01318 0.00213 0.000001000.00000 103 D19 -0.01556 0.02009 0.000001000.00000 104 D20 0.00282 0.00498 0.000001000.00000 105 D21 -0.01455 0.02458 0.000001000.00000 106 D22 -0.00834 0.02552 0.000001000.00000 107 D23 0.01004 0.01041 0.000001000.00000 108 D24 -0.00733 0.03000 0.000001000.00000 109 D25 0.00569 0.01126 0.000001000.00000 110 D26 0.00505 0.01413 0.000001000.00000 111 D27 0.02004 -0.01063 0.000001000.00000 112 D28 -0.00762 0.00922 0.000001000.00000 113 D29 -0.00825 0.01209 0.000001000.00000 114 D30 0.17547 -0.12864 0.000001000.00000 115 D31 0.17483 -0.12576 0.000001000.00000 116 D32 0.18982 -0.15053 0.000001000.00000 117 D33 -0.02834 -0.00133 0.000001000.00000 118 D34 -0.04141 0.01387 0.000001000.00000 119 D35 -0.02036 0.01871 0.000001000.00000 120 D36 -0.01526 0.00234 0.000001000.00000 121 D37 -0.02833 0.01755 0.000001000.00000 122 D38 -0.00727 0.02238 0.000001000.00000 123 D39 -0.02748 -0.00570 0.000001000.00000 124 D40 -0.04055 0.00951 0.000001000.00000 125 D41 -0.01950 0.01434 0.000001000.00000 126 D42 0.09364 -0.08630 0.000001000.00000 127 D43 -0.09835 0.07118 0.000001000.00000 128 D44 -0.00896 -0.01433 0.000001000.00000 129 D45 -0.00843 -0.01710 0.000001000.00000 130 D46 -0.02513 -0.01493 0.000001000.00000 131 D47 -0.01834 -0.01796 0.000001000.00000 132 D48 -0.02548 -0.02354 0.000001000.00000 133 D49 -0.02170 -0.02562 0.000001000.00000 134 D50 0.00921 0.01207 0.000001000.00000 135 D51 0.00955 0.03878 0.000001000.00000 136 D52 -0.07659 -0.02264 0.000001000.00000 137 D53 -0.08316 -0.02335 0.000001000.00000 138 D54 0.00736 0.01174 0.000001000.00000 139 D55 0.00079 0.01103 0.000001000.00000 140 D56 0.04058 0.04825 0.000001000.00000 141 D57 -0.09653 0.15325 0.000001000.00000 142 D58 0.03338 0.02858 0.000001000.00000 143 D59 0.07616 0.01220 0.000001000.00000 144 D60 -0.04668 0.01621 0.000001000.00000 145 D61 -0.18378 0.12122 0.000001000.00000 146 D62 -0.05387 -0.00345 0.000001000.00000 147 D63 -0.01110 -0.01984 0.000001000.00000 148 D64 0.06800 -0.00359 0.000001000.00000 149 D65 0.19000 -0.09936 0.000001000.00000 150 D66 0.00859 0.02499 0.000001000.00000 151 D67 0.07598 -0.00671 0.000001000.00000 152 D68 0.19799 -0.10249 0.000001000.00000 153 D69 0.01657 0.02186 0.000001000.00000 154 D70 -0.03055 0.02826 0.000001000.00000 155 D71 0.02099 0.01747 0.000001000.00000 156 D72 -0.00340 0.02822 0.000001000.00000 157 D73 -0.12552 0.08601 0.000001000.00000 158 D74 -0.07398 0.07522 0.000001000.00000 159 D75 -0.09837 0.08597 0.000001000.00000 160 D76 0.04799 -0.03413 0.000001000.00000 161 D77 0.09954 -0.04492 0.000001000.00000 162 D78 0.07514 -0.03417 0.000001000.00000 163 D79 0.06354 -0.07065 0.000001000.00000 164 D80 0.03778 -0.03358 0.000001000.00000 165 D81 0.04044 -0.05390 0.000001000.00000 166 D82 0.14122 -0.14654 0.000001000.00000 167 D83 0.11546 -0.10947 0.000001000.00000 168 D84 0.11812 -0.12979 0.000001000.00000 169 D85 0.07474 -0.06118 0.000001000.00000 170 D86 0.04898 -0.02410 0.000001000.00000 171 D87 0.05163 -0.04443 0.000001000.00000 172 D88 -0.02645 -0.01897 0.000001000.00000 173 D89 -0.05221 0.01810 0.000001000.00000 174 D90 -0.04955 -0.00223 0.000001000.00000 175 D91 -0.03046 0.00689 0.000001000.00000 176 D92 -0.02933 -0.00560 0.000001000.00000 177 D93 -0.00941 0.01191 0.000001000.00000 178 D94 -0.03368 0.02875 0.000001000.00000 179 D95 -0.09527 0.05129 0.000001000.00000 180 D96 -0.08755 0.03827 0.000001000.00000 181 D97 -0.01057 -0.03860 0.000001000.00000 182 D98 -0.07216 -0.01606 0.000001000.00000 183 D99 -0.06444 -0.02908 0.000001000.00000 184 D100 -0.01604 -0.00563 0.000001000.00000 185 D101 -0.07763 0.01692 0.000001000.00000 186 D102 -0.06991 0.00390 0.000001000.00000 187 D103 0.07502 -0.04760 0.000001000.00000 188 D104 0.05029 0.00999 0.000001000.00000 189 D105 0.06685 -0.01473 0.000001000.00000 RFO step: Lambda0=6.001595830D-05 Lambda=-8.23834864D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01779057 RMS(Int)= 0.00022841 Iteration 2 RMS(Cart)= 0.00022590 RMS(Int)= 0.00010539 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63969 0.00228 0.00000 0.00041 0.00045 2.64015 R2 2.79539 0.00033 0.00000 0.00316 0.00316 2.79855 R3 4.29934 -0.00182 0.00000 0.05537 0.05538 4.35472 R4 2.04118 0.00049 0.00000 -0.00033 -0.00033 2.04085 R5 2.79061 0.00108 0.00000 -0.00108 -0.00113 2.78949 R6 4.28021 0.00030 0.00000 0.02269 0.02243 4.30264 R7 2.03911 0.00022 0.00000 0.00216 0.00217 2.04128 R8 2.64651 -0.00021 0.00000 -0.00102 -0.00100 2.64551 R9 2.27278 0.00014 0.00000 -0.00061 -0.00061 2.27218 R10 4.48481 0.00107 0.00000 0.09668 0.09686 4.58167 R11 2.64693 0.00036 0.00000 0.00189 0.00191 2.64884 R12 2.27138 -0.00048 0.00000 0.00009 0.00009 2.27147 R13 2.65269 -0.00151 0.00000 0.00206 0.00207 2.65476 R14 2.63359 0.00105 0.00000 -0.00413 -0.00409 2.62950 R15 2.05555 0.00000 0.00000 -0.00015 -0.00015 2.05540 R16 2.63198 0.00123 0.00000 0.00182 0.00179 2.63377 R17 2.05521 0.00005 0.00000 0.00017 0.00017 2.05539 R18 2.87034 -0.00149 0.00000 -0.00306 -0.00307 2.86727 R19 2.05436 0.00004 0.00000 0.00053 0.00053 2.05489 R20 2.85999 0.00003 0.00000 0.00184 0.00185 2.86184 R21 4.72244 0.00087 0.00000 0.06554 0.06557 4.78800 R22 2.05480 0.00010 0.00000 0.00008 0.00008 2.05488 R23 2.94278 -0.00010 0.00000 -0.00137 -0.00145 2.94133 R24 2.06847 -0.00078 0.00000 -0.00128 -0.00119 2.06728 R25 2.07440 -0.00002 0.00000 0.00020 0.00020 2.07461 R26 2.06645 0.00029 0.00000 -0.00049 -0.00049 2.06596 R27 2.07619 -0.00045 0.00000 -0.00057 -0.00057 2.07561 A1 1.88065 -0.00117 0.00000 -0.00852 -0.00859 1.87207 A2 1.87019 -0.00014 0.00000 -0.00904 -0.00908 1.86111 A3 2.19506 0.00050 0.00000 0.01460 0.01417 2.20923 A4 1.70290 0.00079 0.00000 0.00469 0.00463 1.70752 A5 2.06973 0.00083 0.00000 0.01325 0.01310 2.08283 A6 1.63427 -0.00073 0.00000 -0.02731 -0.02704 1.60723 A7 1.86575 0.00048 0.00000 0.00867 0.00863 1.87438 A8 1.86718 -0.00042 0.00000 0.00448 0.00447 1.87165 A9 2.21075 -0.00001 0.00000 -0.01163 -0.01192 2.19884 A10 1.74669 0.00029 0.00000 0.00076 0.00068 1.74737 A11 2.09271 -0.00058 0.00000 -0.01342 -0.01365 2.07906 A12 1.56067 0.00027 0.00000 0.02390 0.02410 1.58477 A13 1.89173 -0.00050 0.00000 -0.00472 -0.00484 1.88689 A14 2.27254 0.00061 0.00000 0.00215 0.00213 2.27467 A15 1.62737 -0.00077 0.00000 -0.00732 -0.00752 1.61985 A16 2.11858 -0.00011 0.00000 0.00254 0.00267 2.12125 A17 1.53821 -0.00041 0.00000 -0.02826 -0.02823 1.50998 A18 1.52473 0.00091 0.00000 0.02828 0.02831 1.55303 A19 1.89874 0.00048 0.00000 -0.00004 -0.00004 1.89870 A20 1.87932 0.00070 0.00000 0.00394 0.00388 1.88320 A21 2.27901 -0.00002 0.00000 -0.00093 -0.00091 2.27810 A22 2.12465 -0.00068 0.00000 -0.00309 -0.00307 2.12159 A23 2.07063 0.00012 0.00000 -0.00230 -0.00236 2.06827 A24 2.08584 -0.00008 0.00000 0.00286 0.00287 2.08871 A25 2.09414 0.00003 0.00000 0.00106 0.00109 2.09522 A26 2.06548 -0.00016 0.00000 0.00307 0.00295 2.06843 A27 2.09111 -0.00011 0.00000 -0.00202 -0.00196 2.08915 A28 2.09980 0.00025 0.00000 -0.00076 -0.00070 2.09910 A29 1.62694 0.00093 0.00000 0.00186 0.00190 1.62884 A30 1.77958 -0.00037 0.00000 -0.01448 -0.01461 1.76496 A31 1.72073 -0.00051 0.00000 0.00012 0.00024 1.72096 A32 2.06211 -0.00008 0.00000 0.00992 0.00992 2.07202 A33 2.09341 0.00028 0.00000 -0.00447 -0.00448 2.08893 A34 2.03071 -0.00022 0.00000 0.00022 0.00016 2.03086 A35 1.67336 0.00031 0.00000 -0.00554 -0.00552 1.66783 A36 1.70475 -0.00030 0.00000 0.00306 0.00300 1.70775 A37 1.70772 0.00032 0.00000 0.00382 0.00382 1.71154 A38 2.09179 0.00009 0.00000 0.00226 0.00220 2.09400 A39 1.54392 0.00028 0.00000 -0.01088 -0.01075 1.53317 A40 2.08665 -0.00021 0.00000 0.00035 0.00036 2.08701 A41 2.13355 -0.00034 0.00000 -0.00049 -0.00068 2.13287 A42 2.02550 -0.00002 0.00000 -0.00307 -0.00301 2.02249 A43 1.40193 0.00031 0.00000 0.01352 0.01351 1.41544 A44 1.96140 -0.00068 0.00000 0.00771 0.00764 1.96904 A45 1.92583 0.00022 0.00000 0.01385 0.01404 1.93987 A46 1.87491 0.00011 0.00000 -0.01463 -0.01466 1.86025 A47 1.95290 0.00027 0.00000 -0.01039 -0.01069 1.94221 A48 1.90430 0.00040 0.00000 0.00326 0.00339 1.90769 A49 1.83860 -0.00028 0.00000 -0.00079 -0.00067 1.83793 A50 1.97351 0.00076 0.00000 -0.00460 -0.00480 1.96870 A51 1.94515 -0.00064 0.00000 -0.00223 -0.00215 1.94300 A52 1.84221 -0.00025 0.00000 0.00399 0.00404 1.84625 A53 1.94627 0.00019 0.00000 0.00152 0.00148 1.94775 A54 1.90502 -0.00044 0.00000 0.00305 0.00321 1.90823 A55 1.84357 0.00032 0.00000 -0.00119 -0.00122 1.84235 A56 1.13447 -0.00024 0.00000 -0.01787 -0.01803 1.11644 A57 1.93569 0.00030 0.00000 -0.02176 -0.02193 1.91376 D1 -0.02503 0.00018 0.00000 0.02060 0.02058 -0.00445 D2 -1.88378 -0.00017 0.00000 0.01438 0.01439 -1.86940 D3 2.61278 -0.00018 0.00000 -0.01568 -0.01563 2.59715 D4 1.79182 0.00054 0.00000 0.01878 0.01874 1.81056 D5 -0.06694 0.00019 0.00000 0.01257 0.01255 -0.05439 D6 -1.85356 0.00018 0.00000 -0.01750 -0.01746 -1.87102 D7 -2.61150 -0.00030 0.00000 -0.01776 -0.01793 -2.62942 D8 1.81293 -0.00064 0.00000 -0.02397 -0.02412 1.78881 D9 0.02631 -0.00066 0.00000 -0.05404 -0.05413 -0.02782 D10 0.09343 -0.00012 0.00000 -0.01184 -0.01177 0.08166 D11 -3.07006 -0.00020 0.00000 -0.01627 -0.01627 -3.08632 D12 -1.84024 0.00004 0.00000 -0.00165 -0.00149 -1.84173 D13 1.27946 -0.00005 0.00000 -0.00608 -0.00599 1.27347 D14 2.72635 0.00026 0.00000 0.02449 0.02452 2.75087 D15 -0.43713 0.00017 0.00000 0.02006 0.02002 -0.41711 D16 1.08303 -0.00030 0.00000 -0.01371 -0.01369 1.06934 D17 -1.00551 -0.00040 0.00000 -0.02184 -0.02180 -1.02731 D18 -3.08940 0.00010 0.00000 -0.01788 -0.01784 -3.10724 D19 3.02525 -0.00129 0.00000 -0.02349 -0.02357 3.00168 D20 0.93671 -0.00140 0.00000 -0.03162 -0.03168 0.90502 D21 -1.14718 -0.00089 0.00000 -0.02766 -0.02772 -1.17490 D22 -1.17263 -0.00047 0.00000 -0.01443 -0.01459 -1.18722 D23 3.02202 -0.00058 0.00000 -0.02256 -0.02271 2.99931 D24 0.93813 -0.00007 0.00000 -0.01860 -0.01874 0.91939 D25 -0.05189 -0.00016 0.00000 -0.02250 -0.02252 -0.07441 D26 3.11778 -0.00003 0.00000 -0.02097 -0.02097 3.09681 D27 -1.60713 0.00055 0.00000 0.00999 0.00990 -1.59723 D28 1.89149 -0.00036 0.00000 -0.01463 -0.01466 1.87683 D29 -1.22202 -0.00023 0.00000 -0.01310 -0.01311 -1.23514 D30 -2.73043 0.00000 0.00000 0.01084 0.01077 -2.71966 D31 0.43924 0.00013 0.00000 0.01236 0.01232 0.45156 D32 1.99752 0.00071 0.00000 0.04333 0.04320 2.04071 D33 -0.95170 -0.00002 0.00000 -0.01612 -0.01620 -0.96790 D34 1.16451 0.00008 0.00000 -0.01440 -0.01455 1.14996 D35 -3.06321 0.00006 0.00000 -0.01603 -0.01610 -3.07931 D36 -2.89396 -0.00053 0.00000 -0.02727 -0.02730 -2.92127 D37 -0.77776 -0.00043 0.00000 -0.02555 -0.02565 -0.80341 D38 1.27771 -0.00045 0.00000 -0.02717 -0.02720 1.25050 D39 1.28953 -0.00002 0.00000 -0.01843 -0.01842 1.27112 D40 -2.87745 0.00008 0.00000 -0.01671 -0.01677 -2.89421 D41 -0.82198 0.00006 0.00000 -0.01833 -0.01832 -0.84030 D42 1.93541 -0.00032 0.00000 0.02149 0.02128 1.95670 D43 -1.76812 -0.00043 0.00000 -0.01344 -0.01310 -1.78122 D44 0.11196 0.00010 0.00000 0.01505 0.01498 0.12694 D45 -3.05475 0.00000 0.00000 0.01369 0.01360 -3.04115 D46 1.73156 -0.00083 0.00000 -0.00195 -0.00204 1.72952 D47 0.12783 -0.00038 0.00000 -0.02896 -0.02887 0.09896 D48 -1.76266 0.00012 0.00000 -0.02296 -0.02313 -1.78579 D49 2.39920 0.00027 0.00000 -0.02572 -0.02557 2.37364 D50 -0.12647 -0.00010 0.00000 -0.00296 -0.00295 -0.12942 D51 3.03468 -0.00004 0.00000 0.00098 0.00104 3.03571 D52 0.03659 -0.00048 0.00000 -0.01626 -0.01628 0.02030 D53 -2.85922 -0.00044 0.00000 -0.01748 -0.01749 -2.87671 D54 2.90683 -0.00019 0.00000 -0.00951 -0.00953 2.89730 D55 0.01102 -0.00015 0.00000 -0.01072 -0.01074 0.00028 D56 1.15268 0.00000 0.00000 0.01900 0.01897 1.17164 D57 -0.63364 0.00014 0.00000 0.01826 0.01830 -0.61534 D58 1.58057 -0.00004 0.00000 0.01097 0.01088 1.59144 D59 2.94130 0.00051 0.00000 0.02021 0.02019 2.96149 D60 -1.71624 -0.00027 0.00000 0.01192 0.01191 -1.70434 D61 2.78063 -0.00013 0.00000 0.01118 0.01124 2.79187 D62 -1.28835 -0.00031 0.00000 0.00389 0.00382 -1.28453 D63 0.07238 0.00024 0.00000 0.01314 0.01313 0.08551 D64 -1.20956 0.00007 0.00000 0.00988 0.00998 -1.19957 D65 0.62998 0.00015 0.00000 -0.00371 -0.00378 0.62620 D66 -2.98684 0.00005 0.00000 0.00942 0.00937 -2.97747 D67 1.68498 -0.00003 0.00000 0.01093 0.01102 1.69600 D68 -2.75867 0.00006 0.00000 -0.00267 -0.00274 -2.76141 D69 -0.09230 -0.00004 0.00000 0.01046 0.01041 -0.08189 D70 1.07148 0.00110 0.00000 0.02601 0.02577 1.09725 D71 -1.13735 0.00076 0.00000 0.02949 0.02937 -1.10798 D72 -3.13037 0.00083 0.00000 0.02975 0.02961 -3.10076 D73 -0.67870 0.00024 0.00000 0.02916 0.02909 -0.64961 D74 -2.88753 -0.00010 0.00000 0.03263 0.03269 -2.85484 D75 1.40264 -0.00003 0.00000 0.03289 0.03292 1.43557 D76 2.92121 0.00021 0.00000 0.01790 0.01774 2.93896 D77 0.71238 -0.00013 0.00000 0.02137 0.02134 0.73372 D78 -1.28063 -0.00006 0.00000 0.02163 0.02158 -1.25906 D79 -1.25001 0.00016 0.00000 0.01217 0.01217 -1.23784 D80 0.94285 0.00017 0.00000 0.01499 0.01488 0.95773 D81 2.93846 0.00001 0.00000 0.01312 0.01308 2.95154 D82 0.51851 0.00036 0.00000 0.00808 0.00805 0.52656 D83 2.71138 0.00037 0.00000 0.01089 0.01075 2.72213 D84 -1.57621 0.00021 0.00000 0.00902 0.00896 -1.56724 D85 -1.38369 0.00016 0.00000 0.02221 0.02218 -1.36152 D86 0.80917 0.00016 0.00000 0.02503 0.02488 0.83405 D87 2.80478 0.00001 0.00000 0.02316 0.02309 2.82786 D88 -3.04179 -0.00004 0.00000 0.00696 0.00698 -3.03481 D89 -0.84893 -0.00003 0.00000 0.00977 0.00969 -0.83924 D90 1.14668 -0.00019 0.00000 0.00790 0.00789 1.15457 D91 -1.86853 -0.00014 0.00000 -0.01454 -0.01463 -1.88316 D92 0.31091 0.00004 0.00000 -0.02008 -0.02015 0.29075 D93 2.31429 0.00017 0.00000 -0.01545 -0.01543 2.29886 D94 0.11238 -0.00048 0.00000 -0.02787 -0.02786 0.08453 D95 2.32062 -0.00058 0.00000 -0.03334 -0.03340 2.28722 D96 -1.93236 -0.00035 0.00000 -0.03205 -0.03206 -1.96442 D97 -2.06567 -0.00045 0.00000 -0.04417 -0.04411 -2.10978 D98 0.14257 -0.00055 0.00000 -0.04964 -0.04965 0.09291 D99 2.17277 -0.00032 0.00000 -0.04834 -0.04832 2.12446 D100 2.18997 -0.00051 0.00000 -0.03916 -0.03915 2.15081 D101 -1.88498 -0.00061 0.00000 -0.04463 -0.04470 -1.92968 D102 0.14523 -0.00038 0.00000 -0.04333 -0.04336 0.10187 D103 -0.76560 -0.00007 0.00000 0.01017 0.01000 -0.75560 D104 1.43206 -0.00059 0.00000 0.02310 0.02274 1.45480 D105 -2.78411 -0.00015 0.00000 0.02104 0.02079 -2.76332 Item Value Threshold Converged? Maximum Force 0.002279 0.000015 NO RMS Force 0.000510 0.000010 NO Maximum Displacement 0.073511 0.000060 NO RMS Displacement 0.017828 0.000040 NO Predicted change in Energy=-4.112508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655675 0.790749 0.194315 2 6 0 -1.634132 -0.124806 0.589644 3 6 0 -0.938573 -1.342196 1.051301 4 8 0 0.433237 -1.169222 0.832066 5 6 0 0.660865 0.149163 0.413941 6 8 0 -1.377901 -2.361056 1.514596 7 8 0 1.773593 0.578411 0.264245 8 6 0 -2.974785 0.328190 -1.804434 9 6 0 -1.954063 1.205342 -2.207304 10 6 0 -0.631505 0.776565 -2.109935 11 6 0 -2.618270 -0.919991 -1.303302 12 6 0 -1.417591 -1.648242 -1.870300 13 6 0 -0.314974 -0.680594 -2.390429 14 1 0 -0.731425 1.867587 0.226231 15 1 0 -2.599927 0.119221 1.007400 16 1 0 -3.373208 -1.544691 -0.831865 17 1 0 -3.982737 0.708029 -1.653497 18 1 0 -2.179021 2.257727 -2.365068 19 1 0 0.177566 1.485579 -2.268503 20 1 0 0.672546 -0.953509 -2.008942 21 1 0 -0.242510 -0.765586 -3.483103 22 1 0 -1.011042 -2.361527 -1.147332 23 1 0 -1.786844 -2.259434 -2.704169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397106 0.000000 3 C 2.316012 1.476133 0.000000 4 O 2.331081 2.328860 1.399946 0.000000 5 C 1.480927 2.317961 2.277846 1.401706 0.000000 6 O 3.492653 2.433517 1.202383 2.273001 3.416021 7 O 2.439533 3.494709 3.415265 2.274466 1.202010 8 C 3.096325 2.781036 3.884787 4.561577 4.262767 9 C 2.761426 3.113610 4.259070 4.536025 3.850232 10 C 2.304421 3.017525 3.817964 3.684444 2.904101 11 C 3.003543 2.276860 2.922977 3.732775 3.852887 12 C 3.285093 2.901564 2.976387 3.310258 3.573290 13 C 2.993631 3.306042 3.559790 3.344107 3.083059 14 H 1.079971 2.217336 3.320596 3.308426 2.219615 15 H 2.211826 1.080199 2.213089 3.300138 3.314491 16 H 3.727239 2.657282 3.084601 4.171171 4.549167 17 H 3.806651 3.352796 4.559198 5.403973 5.113675 18 H 3.320098 3.834540 5.115637 5.365588 4.498209 19 H 2.691199 3.747612 4.501464 4.089848 3.035637 20 H 3.108207 3.572137 3.480212 2.859218 2.662027 21 H 4.014509 4.351377 4.623614 4.386370 4.103633 22 H 3.444292 2.899698 2.424516 2.724986 3.396529 23 H 4.357106 3.927997 3.957833 4.315354 4.638451 6 7 8 9 10 6 O 0.000000 7 O 4.487288 0.000000 8 C 4.560487 5.185474 0.000000 9 C 5.186877 4.516306 1.404839 0.000000 10 C 4.851700 3.385335 2.405272 1.393733 0.000000 11 C 3.399372 4.898048 1.391471 2.403213 2.734263 12 C 3.459364 4.438235 2.517037 2.923066 2.560282 13 C 4.382121 3.604789 2.904415 2.505374 1.517293 14 H 4.467576 2.817541 3.394997 2.802768 2.580307 15 H 2.811115 4.459912 2.844397 3.454146 3.744939 16 H 3.186469 5.674380 2.147630 3.386515 3.812955 17 H 5.122623 6.068762 1.087671 2.160912 3.382867 18 H 6.084961 5.035529 2.161173 1.087663 2.157253 19 H 5.614972 3.128109 3.390019 2.150842 1.087401 20 H 4.312869 2.954059 3.871382 3.405740 2.168849 21 H 5.367646 4.462468 3.388155 2.905449 2.101222 22 H 2.687088 4.288354 3.394502 3.838670 3.304281 23 H 4.239757 5.435215 2.986055 3.504213 3.302304 11 12 13 14 15 11 C 0.000000 12 C 1.514420 0.000000 13 C 2.558189 1.556484 0.000000 14 H 3.697330 4.150581 3.676080 0.000000 15 H 2.533701 3.578129 4.172045 2.675502 0.000000 16 H 1.087398 2.216644 3.539573 4.443223 2.597973 17 H 2.152871 3.489841 3.990467 3.930519 3.056016 18 H 3.379080 4.010133 3.479805 2.993756 4.015459 19 H 3.812490 3.538916 2.224807 2.682517 4.506989 20 H 3.365787 2.206932 1.093257 3.863382 4.578007 21 H 3.227942 2.181978 1.098367 4.575128 5.148292 22 H 2.164610 1.093957 2.203483 4.455364 3.649868 23 H 2.108983 1.097834 2.181186 5.170441 4.482728 16 17 18 19 20 16 H 0.000000 17 H 2.474136 0.000000 18 H 4.270267 2.482195 0.000000 19 H 4.884103 4.276791 2.481742 0.000000 20 H 4.254778 4.955675 4.309327 2.502304 0.000000 21 H 4.175803 4.416819 3.760385 2.592192 1.745220 22 H 2.519240 4.302249 4.917781 4.179718 2.357829 23 H 2.555960 3.838189 4.546817 4.251333 2.870083 21 22 23 21 H 0.000000 22 H 2.931466 0.000000 23 H 2.285451 1.742421 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419332 -0.708059 -1.114860 2 6 0 0.411818 0.689022 -1.118688 3 6 0 1.473468 1.138549 -0.196846 4 8 0 2.028074 0.007051 0.413049 5 6 0 1.494060 -1.139198 -0.191701 6 8 0 1.848537 2.247792 0.076333 7 8 0 1.893199 -2.239269 0.082818 8 6 0 -2.341799 0.639899 -0.732243 9 6 0 -2.306787 -0.763464 -0.678192 10 6 0 -1.378665 -1.373886 0.163511 11 6 0 -1.431825 1.356996 0.038412 12 6 0 -1.020006 0.838843 1.400539 13 6 0 -1.054168 -0.714633 1.491015 14 1 0 0.130270 -1.355451 -1.929515 15 1 0 0.136583 1.319956 -1.951153 16 1 0 -1.327138 2.428660 -0.113285 17 1 0 -2.885171 1.134496 -1.534209 18 1 0 -2.822953 -1.345079 -1.438657 19 1 0 -1.227738 -2.449375 0.108876 20 1 0 -0.129837 -1.113312 1.917488 21 1 0 -1.852751 -1.021284 2.179956 22 1 0 -0.042091 1.232192 1.693283 23 1 0 -1.730223 1.260193 2.123932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1932967 0.8603459 0.6628968 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4556853058 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.008015 0.001035 0.007214 Ang= -1.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678748271 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003210322 -0.002066432 -0.000405662 2 6 -0.002372800 0.002957332 0.000945305 3 6 0.001003594 -0.000856309 0.000492139 4 8 0.000226149 0.000220289 0.000506245 5 6 -0.000718259 -0.000201453 -0.001468286 6 8 0.000227101 0.000015581 0.000400246 7 8 -0.000112961 -0.000216727 0.000388276 8 6 0.001127195 0.000579423 -0.000286008 9 6 0.000797359 -0.001502403 0.000183343 10 6 -0.002524165 0.000724613 -0.000740357 11 6 0.000785374 -0.001024291 0.001331256 12 6 0.000234112 -0.000960815 -0.001669423 13 6 -0.000605509 0.002193192 0.000689801 14 1 -0.000011763 0.000058184 -0.000510293 15 1 -0.000209030 -0.000050229 -0.000037927 16 1 -0.000181303 -0.000120321 -0.000229251 17 1 -0.000021942 -0.000046962 -0.000376906 18 1 0.000061480 0.000022385 0.000099544 19 1 -0.000023486 0.000016722 0.000262723 20 1 0.000194281 0.000540837 0.001176228 21 1 0.000245985 -0.000232183 0.000226044 22 1 -0.001604378 -0.000099610 -0.000678044 23 1 0.000272645 0.000049176 -0.000298994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210322 RMS 0.000978970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001819396 RMS 0.000378828 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02025 0.00033 0.00447 0.00780 0.00792 Eigenvalues --- 0.01162 0.01280 0.01320 0.01440 0.01676 Eigenvalues --- 0.01714 0.01834 0.02012 0.02022 0.02488 Eigenvalues --- 0.02959 0.03001 0.03364 0.03701 0.03881 Eigenvalues --- 0.04038 0.04185 0.04537 0.04892 0.05188 Eigenvalues --- 0.05857 0.05996 0.07180 0.08122 0.08685 Eigenvalues --- 0.09302 0.09874 0.10435 0.11070 0.11297 Eigenvalues --- 0.12411 0.13059 0.14973 0.16218 0.17648 Eigenvalues --- 0.18539 0.20444 0.22482 0.23354 0.25673 Eigenvalues --- 0.26641 0.28790 0.30191 0.30838 0.32242 Eigenvalues --- 0.33150 0.33204 0.33638 0.34384 0.35005 Eigenvalues --- 0.35236 0.35508 0.36177 0.36332 0.37372 Eigenvalues --- 0.41440 0.92628 0.937591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D6 D7 1 0.51380 0.45093 0.18122 0.16359 -0.15838 D32 D57 D8 D3 D82 1 -0.15085 0.14852 -0.14742 0.14487 -0.14274 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06653 -0.07810 0.00017 -0.02025 2 R2 0.01245 -0.01065 0.00160 0.00033 3 R3 -0.26741 0.51380 -0.00059 0.00447 4 R4 0.00543 -0.01321 0.00045 0.00780 5 R5 0.00893 0.01409 0.00000 0.00792 6 R6 -0.25746 0.45093 -0.00008 0.01162 7 R7 0.01113 -0.00984 0.00004 0.01280 8 R8 0.00169 -0.00627 -0.00023 0.01320 9 R9 -0.00111 -0.00021 -0.00005 0.01440 10 R10 0.28490 0.09431 -0.00008 0.01676 11 R11 0.00035 0.00249 0.00028 0.01714 12 R12 -0.00102 0.00071 -0.00004 0.01834 13 R13 -0.05184 0.10703 0.00076 0.02012 14 R14 0.06050 -0.06404 -0.00050 0.02022 15 R15 -0.00046 -0.00004 0.00047 0.02488 16 R16 0.05390 -0.07935 -0.00092 0.02959 17 R17 -0.00046 -0.00060 -0.00070 0.03001 18 R18 0.04771 -0.01039 0.00056 0.03364 19 R19 0.00205 0.00185 0.00000 0.03701 20 R20 0.02142 -0.03723 -0.00020 0.03881 21 R21 0.05411 0.18122 0.00121 0.04038 22 R22 0.00205 0.00184 0.00004 0.04185 23 R23 0.00269 0.00793 -0.00033 0.04537 24 R24 0.00403 0.00382 -0.00040 0.04892 25 R25 -0.00127 -0.00092 -0.00130 0.05188 26 R26 0.00062 0.00133 0.00026 0.05857 27 R27 -0.00268 0.00444 0.00079 0.05996 28 A1 -0.00758 0.02725 -0.00031 0.07180 29 A2 0.01497 -0.01965 0.00014 0.08122 30 A3 -0.06074 0.02257 -0.00108 0.08685 31 A4 0.01425 0.01432 -0.00017 0.09302 32 A5 -0.01767 0.02251 -0.00100 0.09874 33 A6 0.12866 -0.12233 -0.00038 0.10435 34 A7 -0.01290 -0.00809 -0.00005 0.11070 35 A8 -0.01182 -0.00438 0.00039 0.11297 36 A9 -0.05379 0.04858 -0.00024 0.12411 37 A10 0.00993 -0.00508 0.00030 0.13059 38 A11 -0.02105 0.03595 0.00011 0.14973 39 A12 0.15382 -0.12123 -0.00008 0.16218 40 A13 0.00794 0.00559 0.00152 0.17648 41 A14 -0.00487 -0.00722 -0.00020 0.18539 42 A15 -0.01367 -0.00877 -0.00118 0.20444 43 A16 -0.00305 0.00162 0.00015 0.22482 44 A17 -0.00461 0.02113 -0.00041 0.23354 45 A18 0.01670 -0.00904 0.00030 0.25673 46 A19 0.01081 -0.01476 -0.00007 0.26641 47 A20 0.00346 -0.00779 0.00041 0.28790 48 A21 -0.00290 0.00159 -0.00018 0.30191 49 A22 -0.00055 0.00561 -0.00172 0.30838 50 A23 -0.01233 0.02434 -0.00082 0.32242 51 A24 0.02534 -0.01672 0.00105 0.33150 52 A25 0.00676 0.00069 -0.00031 0.33204 53 A26 -0.02126 0.00266 -0.00064 0.33638 54 A27 0.01633 -0.01475 0.00040 0.34384 55 A28 0.00664 0.01192 0.00003 0.35005 56 A29 0.04800 -0.01298 0.00014 0.35236 57 A30 0.09090 -0.08615 -0.00030 0.35508 58 A31 0.02940 -0.01732 -0.00055 0.36177 59 A32 -0.04689 0.03272 0.00075 0.36332 60 A33 -0.01236 0.01242 -0.00179 0.37372 61 A34 -0.01644 0.00721 -0.00053 0.41440 62 A35 0.01452 -0.03027 0.00028 0.92628 63 A36 0.11616 -0.07682 -0.00010 0.93759 64 A37 0.02733 -0.01212 0.000001000.00000 65 A38 -0.03878 0.03409 0.000001000.00000 66 A39 0.00420 -0.02485 0.000001000.00000 67 A40 -0.01598 -0.01121 0.000001000.00000 68 A41 0.11641 -0.09540 0.000001000.00000 69 A42 -0.01139 0.02719 0.000001000.00000 70 A43 0.03393 -0.00276 0.000001000.00000 71 A44 -0.01019 0.02251 0.000001000.00000 72 A45 -0.00549 0.03489 0.000001000.00000 73 A46 0.00993 -0.03225 0.000001000.00000 74 A47 -0.01139 -0.00546 0.000001000.00000 75 A48 0.01869 -0.00724 0.000001000.00000 76 A49 0.00097 -0.01743 0.000001000.00000 77 A50 -0.02874 0.01864 0.000001000.00000 78 A51 -0.02440 0.01048 0.000001000.00000 79 A52 0.05301 -0.01503 0.000001000.00000 80 A53 -0.00606 -0.00981 0.000001000.00000 81 A54 0.00712 -0.00039 0.000001000.00000 82 A55 0.00555 -0.00611 0.000001000.00000 83 A56 -0.15005 0.14054 0.000001000.00000 84 A57 -0.09558 0.05936 0.000001000.00000 85 D1 -0.00172 -0.00704 0.000001000.00000 86 D2 -0.00254 0.00393 0.000001000.00000 87 D3 -0.17094 0.14487 0.000001000.00000 88 D4 0.01717 0.01169 0.000001000.00000 89 D5 0.01635 0.02265 0.000001000.00000 90 D6 -0.15205 0.16359 0.000001000.00000 91 D7 0.17202 -0.15838 0.000001000.00000 92 D8 0.17121 -0.14742 0.000001000.00000 93 D9 0.00281 -0.00648 0.000001000.00000 94 D10 -0.00598 -0.00302 0.000001000.00000 95 D11 -0.00585 -0.02906 0.000001000.00000 96 D12 -0.02560 0.00561 0.000001000.00000 97 D13 -0.02547 -0.02043 0.000001000.00000 98 D14 -0.18022 0.13520 0.000001000.00000 99 D15 -0.18008 0.10916 0.000001000.00000 100 D16 -0.01394 -0.01407 0.000001000.00000 101 D17 0.00558 -0.02894 0.000001000.00000 102 D18 -0.01186 -0.00682 0.000001000.00000 103 D19 -0.01290 0.01545 0.000001000.00000 104 D20 0.00662 0.00058 0.000001000.00000 105 D21 -0.01082 0.02270 0.000001000.00000 106 D22 -0.00599 0.01807 0.000001000.00000 107 D23 0.01353 0.00320 0.000001000.00000 108 D24 -0.00391 0.02532 0.000001000.00000 109 D25 0.00883 0.01423 0.000001000.00000 110 D26 0.00786 0.01445 0.000001000.00000 111 D27 0.01786 -0.00535 0.000001000.00000 112 D28 -0.00415 0.00479 0.000001000.00000 113 D29 -0.00512 0.00502 0.000001000.00000 114 D30 0.17652 -0.13128 0.000001000.00000 115 D31 0.17555 -0.13105 0.000001000.00000 116 D32 0.18555 -0.15085 0.000001000.00000 117 D33 -0.02650 -0.00976 0.000001000.00000 118 D34 -0.04019 0.00342 0.000001000.00000 119 D35 -0.01872 0.01095 0.000001000.00000 120 D36 -0.01266 0.00254 0.000001000.00000 121 D37 -0.02636 0.01572 0.000001000.00000 122 D38 -0.00489 0.02325 0.000001000.00000 123 D39 -0.02517 -0.00773 0.000001000.00000 124 D40 -0.03887 0.00545 0.000001000.00000 125 D41 -0.01739 0.01298 0.000001000.00000 126 D42 0.08968 -0.08622 0.000001000.00000 127 D43 -0.09672 0.07048 0.000001000.00000 128 D44 -0.01121 -0.01763 0.000001000.00000 129 D45 -0.01041 -0.01801 0.000001000.00000 130 D46 -0.02752 -0.02027 0.000001000.00000 131 D47 -0.01332 -0.01452 0.000001000.00000 132 D48 -0.02179 -0.02123 0.000001000.00000 133 D49 -0.01762 -0.02237 0.000001000.00000 134 D50 0.01044 0.01433 0.000001000.00000 135 D51 0.01037 0.03760 0.000001000.00000 136 D52 -0.07250 -0.02137 0.000001000.00000 137 D53 -0.08111 -0.02234 0.000001000.00000 138 D54 0.01114 0.01358 0.000001000.00000 139 D55 0.00253 0.01260 0.000001000.00000 140 D56 0.03677 0.04734 0.000001000.00000 141 D57 -0.09999 0.14852 0.000001000.00000 142 D58 0.02965 0.02840 0.000001000.00000 143 D59 0.07394 0.01235 0.000001000.00000 144 D60 -0.05007 0.01495 0.000001000.00000 145 D61 -0.18683 0.11613 0.000001000.00000 146 D62 -0.05718 -0.00399 0.000001000.00000 147 D63 -0.01290 -0.02004 0.000001000.00000 148 D64 0.06711 -0.00086 0.000001000.00000 149 D65 0.19078 -0.10154 0.000001000.00000 150 D66 0.00652 0.02482 0.000001000.00000 151 D67 0.07713 -0.00373 0.000001000.00000 152 D68 0.20081 -0.10441 0.000001000.00000 153 D69 0.01655 0.02194 0.000001000.00000 154 D70 -0.03316 0.03189 0.000001000.00000 155 D71 0.01756 0.02179 0.000001000.00000 156 D72 -0.00655 0.03224 0.000001000.00000 157 D73 -0.12955 0.08841 0.000001000.00000 158 D74 -0.07884 0.07831 0.000001000.00000 159 D75 -0.10295 0.08876 0.000001000.00000 160 D76 0.04725 -0.03488 0.000001000.00000 161 D77 0.09797 -0.04498 0.000001000.00000 162 D78 0.07385 -0.03453 0.000001000.00000 163 D79 0.06310 -0.06837 0.000001000.00000 164 D80 0.03555 -0.03027 0.000001000.00000 165 D81 0.03949 -0.05143 0.000001000.00000 166 D82 0.14184 -0.14274 0.000001000.00000 167 D83 0.11430 -0.10464 0.000001000.00000 168 D84 0.11823 -0.12580 0.000001000.00000 169 D85 0.07411 -0.05849 0.000001000.00000 170 D86 0.04656 -0.02039 0.000001000.00000 171 D87 0.05050 -0.04155 0.000001000.00000 172 D88 -0.02669 -0.02076 0.000001000.00000 173 D89 -0.05423 0.01734 0.000001000.00000 174 D90 -0.05029 -0.00382 0.000001000.00000 175 D91 -0.02895 0.00462 0.000001000.00000 176 D92 -0.02890 -0.00836 0.000001000.00000 177 D93 -0.00718 0.01063 0.000001000.00000 178 D94 -0.02983 0.02335 0.000001000.00000 179 D95 -0.09056 0.04440 0.000001000.00000 180 D96 -0.08293 0.03090 0.000001000.00000 181 D97 -0.00543 -0.03657 0.000001000.00000 182 D98 -0.06615 -0.01552 0.000001000.00000 183 D99 -0.05852 -0.02902 0.000001000.00000 184 D100 -0.01129 -0.00779 0.000001000.00000 185 D101 -0.07201 0.01325 0.000001000.00000 186 D102 -0.06438 -0.00025 0.000001000.00000 187 D103 0.07294 -0.05074 0.000001000.00000 188 D104 0.04644 0.00178 0.000001000.00000 189 D105 0.06338 -0.01999 0.000001000.00000 RFO step: Lambda0=1.503811636D-06 Lambda=-1.64244311D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.05574947 RMS(Int)= 0.00171235 Iteration 2 RMS(Cart)= 0.00192879 RMS(Int)= 0.00087978 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00087978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64015 0.00038 0.00000 -0.00107 -0.00087 2.63928 R2 2.79855 -0.00046 0.00000 -0.01554 -0.01562 2.78293 R3 4.35472 -0.00073 0.00000 0.05953 0.06031 4.41503 R4 2.04085 0.00004 0.00000 0.00024 0.00024 2.04108 R5 2.78949 0.00112 0.00000 0.03383 0.03367 2.82316 R6 4.30264 0.00013 0.00000 -0.02845 -0.02940 4.27324 R7 2.04128 0.00002 0.00000 -0.00182 -0.00039 2.04089 R8 2.64551 -0.00001 0.00000 -0.00393 -0.00394 2.64157 R9 2.27218 0.00006 0.00000 -0.00120 -0.00120 2.27097 R10 4.58167 0.00050 0.00000 0.12635 0.12601 4.70769 R11 2.64884 0.00000 0.00000 -0.00451 -0.00460 2.64424 R12 2.27147 -0.00023 0.00000 0.00085 0.00085 2.27232 R13 2.65476 -0.00069 0.00000 -0.00375 -0.00356 2.65121 R14 2.62950 0.00031 0.00000 0.00852 0.00876 2.63826 R15 2.05540 -0.00005 0.00000 0.00024 0.00024 2.05564 R16 2.63377 -0.00182 0.00000 -0.02004 -0.02011 2.61367 R17 2.05539 0.00000 0.00000 0.00022 0.00022 2.05561 R18 2.86727 -0.00161 0.00000 0.00175 0.00209 2.86936 R19 2.05489 -0.00005 0.00000 -0.00032 -0.00032 2.05457 R20 2.86184 -0.00022 0.00000 -0.00088 -0.00098 2.86086 R21 4.78800 0.00044 0.00000 0.12152 0.12125 4.90925 R22 2.05488 0.00010 0.00000 0.00043 0.00043 2.05532 R23 2.94133 0.00027 0.00000 0.00853 0.00821 2.94954 R24 2.06728 -0.00051 0.00000 -0.00375 -0.00363 2.06365 R25 2.07461 0.00011 0.00000 -0.00270 -0.00270 2.07191 R26 2.06596 0.00045 0.00000 0.00031 0.00031 2.06626 R27 2.07561 -0.00019 0.00000 0.00168 0.00168 2.07729 A1 1.87207 0.00017 0.00000 0.03056 0.03078 1.90285 A2 1.86111 0.00016 0.00000 0.02051 0.01619 1.87730 A3 2.20923 -0.00028 0.00000 -0.01105 -0.01136 2.19787 A4 1.70752 0.00040 0.00000 0.03309 0.03316 1.74068 A5 2.08283 0.00020 0.00000 -0.01040 -0.01022 2.07260 A6 1.60723 -0.00061 0.00000 -0.06370 -0.06207 1.54516 A7 1.87438 -0.00035 0.00000 -0.03527 -0.03515 1.83923 A8 1.87165 -0.00028 0.00000 -0.01519 -0.01916 1.85249 A9 2.19884 0.00037 0.00000 -0.00288 -0.00266 2.19618 A10 1.74737 -0.00006 0.00000 -0.03857 -0.03927 1.70809 A11 2.07906 0.00006 0.00000 0.02023 0.01958 2.09863 A12 1.58477 0.00017 0.00000 0.08072 0.08220 1.66697 A13 1.88689 -0.00012 0.00000 0.01185 0.01167 1.89856 A14 2.27467 0.00017 0.00000 -0.01065 -0.01147 2.26320 A15 1.61985 -0.00034 0.00000 0.00155 0.00116 1.62101 A16 2.12125 -0.00006 0.00000 -0.00085 0.00007 2.12132 A17 1.50998 -0.00012 0.00000 -0.08536 -0.08447 1.42552 A18 1.55303 0.00041 0.00000 0.07806 0.07825 1.63128 A19 1.89870 0.00006 0.00000 -0.00083 -0.00083 1.89787 A20 1.88320 0.00026 0.00000 -0.00578 -0.00606 1.87715 A21 2.27810 0.00016 0.00000 0.00543 0.00554 2.28364 A22 2.12159 -0.00042 0.00000 0.00061 0.00071 2.12230 A23 2.06827 0.00036 0.00000 0.00493 0.00444 2.07271 A24 2.08871 -0.00028 0.00000 -0.00614 -0.00615 2.08256 A25 2.09522 -0.00005 0.00000 -0.00170 -0.00140 2.09382 A26 2.06843 0.00005 0.00000 0.00175 0.00099 2.06942 A27 2.08915 0.00001 0.00000 0.00221 0.00238 2.09152 A28 2.09910 -0.00006 0.00000 0.00110 0.00131 2.10040 A29 1.62884 0.00071 0.00000 0.01098 0.00980 1.63864 A30 1.76496 -0.00065 0.00000 -0.05666 -0.05666 1.70830 A31 1.72096 -0.00023 0.00000 0.00276 0.00401 1.72498 A32 2.07202 -0.00003 0.00000 0.01437 0.01449 2.08651 A33 2.08893 0.00020 0.00000 -0.00115 -0.00124 2.08769 A34 2.03086 -0.00009 0.00000 0.00581 0.00484 2.03571 A35 1.66783 -0.00006 0.00000 -0.01260 -0.01368 1.65415 A36 1.70775 0.00015 0.00000 0.05207 0.05249 1.76024 A37 1.71154 0.00013 0.00000 -0.00142 -0.00099 1.71055 A38 2.09400 -0.00036 0.00000 -0.01293 -0.01230 2.08170 A39 1.53317 0.00006 0.00000 -0.04489 -0.04379 1.48938 A40 2.08701 0.00017 0.00000 0.00323 0.00322 2.09023 A41 2.13287 0.00012 0.00000 0.05126 0.04835 2.18122 A42 2.02249 0.00010 0.00000 -0.00599 -0.00718 2.01531 A43 1.41544 0.00012 0.00000 0.03662 0.03747 1.45291 A44 1.96904 -0.00097 0.00000 -0.00235 -0.00337 1.96567 A45 1.93987 -0.00010 0.00000 -0.02376 -0.02297 1.91690 A46 1.86025 0.00062 0.00000 0.00223 0.00253 1.86278 A47 1.94221 0.00055 0.00000 0.02007 0.01936 1.96157 A48 1.90769 0.00020 0.00000 -0.00312 -0.00216 1.90553 A49 1.83793 -0.00025 0.00000 0.00707 0.00679 1.84473 A50 1.96870 0.00097 0.00000 0.00374 0.00332 1.97203 A51 1.94300 -0.00071 0.00000 -0.00958 -0.00938 1.93362 A52 1.84625 -0.00020 0.00000 0.01304 0.01315 1.85940 A53 1.94775 -0.00007 0.00000 -0.00098 -0.00157 1.94617 A54 1.90823 -0.00039 0.00000 -0.00304 -0.00225 1.90598 A55 1.84235 0.00035 0.00000 -0.00278 -0.00282 1.83953 A56 1.11644 -0.00013 0.00000 -0.06781 -0.06844 1.04800 A57 1.91376 0.00029 0.00000 -0.01930 -0.02021 1.89355 D1 -0.00445 0.00003 0.00000 0.01422 0.01409 0.00964 D2 -1.86940 0.00036 0.00000 0.07893 0.07885 -1.79054 D3 2.59715 0.00017 0.00000 -0.01475 -0.01400 2.58316 D4 1.81056 0.00060 0.00000 0.07101 0.07111 1.88168 D5 -0.05439 0.00093 0.00000 0.13572 0.13588 0.08150 D6 -1.87102 0.00075 0.00000 0.04204 0.04303 -1.82799 D7 -2.62942 -0.00023 0.00000 -0.00309 -0.00387 -2.63330 D8 1.78881 0.00010 0.00000 0.06162 0.06090 1.84971 D9 -0.02782 -0.00008 0.00000 -0.03206 -0.03195 -0.05977 D10 0.08166 -0.00012 0.00000 -0.01383 -0.01400 0.06766 D11 -3.08632 0.00023 0.00000 -0.00191 -0.00267 -3.08900 D12 -1.84173 -0.00049 0.00000 -0.05657 -0.05443 -1.89615 D13 1.27347 -0.00014 0.00000 -0.04465 -0.04310 1.23037 D14 2.75087 -0.00006 0.00000 0.00053 0.00087 2.75174 D15 -0.41711 0.00029 0.00000 0.01245 0.01219 -0.40492 D16 1.06934 -0.00076 0.00000 -0.12105 -0.12168 0.94766 D17 -1.02731 -0.00080 0.00000 -0.12852 -0.12916 -1.15647 D18 -3.10724 -0.00044 0.00000 -0.11948 -0.12018 3.05577 D19 3.00168 -0.00039 0.00000 -0.07056 -0.07039 2.93129 D20 0.90502 -0.00043 0.00000 -0.07803 -0.07787 0.82715 D21 -1.17490 -0.00007 0.00000 -0.06899 -0.06889 -1.24379 D22 -1.18722 -0.00025 0.00000 -0.08857 -0.08889 -1.27611 D23 2.99931 -0.00029 0.00000 -0.09604 -0.09637 2.90294 D24 0.91939 0.00007 0.00000 -0.08700 -0.08739 0.83200 D25 -0.07441 0.00009 0.00000 -0.01033 -0.01004 -0.08445 D26 3.09681 0.00007 0.00000 -0.02452 -0.02384 3.07297 D27 -1.59723 0.00033 0.00000 0.07862 0.07841 -1.51881 D28 1.87683 -0.00036 0.00000 -0.05392 -0.05519 1.82164 D29 -1.23514 -0.00037 0.00000 -0.06811 -0.06899 -1.30413 D30 -2.71966 -0.00017 0.00000 0.02308 0.02288 -2.69678 D31 0.45156 -0.00018 0.00000 0.00889 0.00908 0.46064 D32 2.04071 0.00007 0.00000 0.11203 0.11133 2.15205 D33 -0.96790 -0.00013 0.00000 -0.11778 -0.11773 -1.08562 D34 1.14996 -0.00049 0.00000 -0.12356 -0.12305 1.02691 D35 -3.07931 -0.00032 0.00000 -0.11800 -0.11785 3.08602 D36 -2.92127 0.00036 0.00000 -0.05871 -0.05952 -2.98079 D37 -0.80341 0.00001 0.00000 -0.06449 -0.06484 -0.86825 D38 1.25050 0.00018 0.00000 -0.05893 -0.05965 1.19085 D39 1.27112 0.00027 0.00000 -0.09208 -0.09122 1.17989 D40 -2.89421 -0.00009 0.00000 -0.09786 -0.09654 -2.99076 D41 -0.84030 0.00008 0.00000 -0.09230 -0.09135 -0.93165 D42 1.95670 -0.00011 0.00000 0.04348 0.04107 1.99777 D43 -1.78122 -0.00004 0.00000 -0.00447 -0.00668 -1.78790 D44 0.12694 -0.00017 0.00000 0.00212 0.00202 0.12896 D45 -3.04115 -0.00016 0.00000 0.01458 0.01423 -3.02692 D46 1.72952 -0.00057 0.00000 -0.02462 -0.02593 1.70359 D47 0.09896 0.00017 0.00000 -0.05215 -0.05221 0.04675 D48 -1.78579 0.00027 0.00000 -0.06123 -0.06232 -1.84810 D49 2.37364 0.00036 0.00000 -0.05893 -0.05716 2.31648 D50 -0.12942 0.00016 0.00000 0.00810 0.00811 -0.12131 D51 3.03571 -0.00016 0.00000 -0.00263 -0.00205 3.03367 D52 0.02030 -0.00001 0.00000 0.02532 0.02495 0.04525 D53 -2.87671 0.00004 0.00000 0.00222 0.00254 -2.87417 D54 2.89730 0.00007 0.00000 0.01290 0.01207 2.90937 D55 0.00028 0.00012 0.00000 -0.01019 -0.01033 -0.01005 D56 1.17164 -0.00010 0.00000 0.02425 0.02389 1.19553 D57 -0.61534 -0.00016 0.00000 -0.02636 -0.02654 -0.64188 D58 1.59144 -0.00011 0.00000 0.00008 -0.00194 1.58950 D59 2.96149 0.00005 0.00000 0.01573 0.01518 2.97667 D60 -1.70434 -0.00015 0.00000 0.03740 0.03758 -1.66676 D61 2.79187 -0.00020 0.00000 -0.01321 -0.01285 2.77902 D62 -1.28453 -0.00015 0.00000 0.01323 0.01175 -1.27278 D63 0.08551 0.00000 0.00000 0.02887 0.02887 0.11439 D64 -1.19957 0.00021 0.00000 0.02090 0.02223 -1.17735 D65 0.62620 -0.00013 0.00000 -0.03542 -0.03501 0.59118 D66 -2.97747 0.00002 0.00000 0.01136 0.01194 -2.96553 D67 1.69600 0.00017 0.00000 0.04429 0.04490 1.74090 D68 -2.76141 -0.00018 0.00000 -0.01202 -0.01234 -2.77375 D69 -0.08189 -0.00003 0.00000 0.03476 0.03461 -0.04728 D70 1.09725 0.00062 0.00000 0.03202 0.02965 1.12690 D71 -1.10798 0.00051 0.00000 0.03811 0.03669 -1.07129 D72 -3.10076 0.00056 0.00000 0.03879 0.03736 -3.06340 D73 -0.64961 0.00018 0.00000 0.04832 0.04794 -0.60166 D74 -2.85484 0.00007 0.00000 0.05440 0.05499 -2.79986 D75 1.43557 0.00012 0.00000 0.05509 0.05565 1.49122 D76 2.93896 -0.00004 0.00000 0.00499 0.00405 2.94300 D77 0.73372 -0.00015 0.00000 0.01107 0.01109 0.74481 D78 -1.25906 -0.00010 0.00000 0.01176 0.01176 -1.24730 D79 -1.23784 0.00021 0.00000 0.02335 0.02484 -1.21300 D80 0.95773 0.00011 0.00000 0.02939 0.02984 0.98757 D81 2.95154 0.00012 0.00000 0.02710 0.02783 2.97937 D82 0.52656 0.00014 0.00000 0.03719 0.03736 0.56392 D83 2.72213 0.00004 0.00000 0.04323 0.04236 2.76449 D84 -1.56724 0.00005 0.00000 0.04094 0.04034 -1.52690 D85 -1.36152 0.00026 0.00000 0.07091 0.07256 -1.28896 D86 0.83405 0.00016 0.00000 0.07695 0.07756 0.91161 D87 2.82786 0.00017 0.00000 0.07466 0.07555 2.90341 D88 -3.03481 -0.00004 0.00000 -0.00109 -0.00005 -3.03486 D89 -0.83924 -0.00014 0.00000 0.00495 0.00496 -0.83429 D90 1.15457 -0.00013 0.00000 0.00266 0.00294 1.15751 D91 -1.88316 0.00027 0.00000 -0.07907 -0.07893 -1.96209 D92 0.29075 -0.00009 0.00000 -0.10844 -0.10966 0.18109 D93 2.29886 0.00013 0.00000 -0.08655 -0.08512 2.21374 D94 0.08453 -0.00044 0.00000 -0.05147 -0.05141 0.03312 D95 2.28722 -0.00068 0.00000 -0.06217 -0.06265 2.22457 D96 -1.96442 -0.00053 0.00000 -0.06802 -0.06840 -2.03282 D97 -2.10978 0.00000 0.00000 -0.03388 -0.03339 -2.14317 D98 0.09291 -0.00023 0.00000 -0.04458 -0.04464 0.04828 D99 2.12446 -0.00008 0.00000 -0.05043 -0.05039 2.07407 D100 2.15081 -0.00013 0.00000 -0.05222 -0.05178 2.09903 D101 -1.92968 -0.00037 0.00000 -0.06292 -0.06303 -1.99270 D102 0.10187 -0.00022 0.00000 -0.06878 -0.06878 0.03309 D103 -0.75560 -0.00013 0.00000 0.03943 0.04021 -0.71539 D104 1.45480 -0.00106 0.00000 0.03345 0.03271 1.48751 D105 -2.76332 -0.00068 0.00000 0.04436 0.04459 -2.71873 Item Value Threshold Converged? Maximum Force 0.001819 0.000015 NO RMS Force 0.000379 0.000010 NO Maximum Displacement 0.284518 0.000060 NO RMS Displacement 0.055961 0.000040 NO Predicted change in Energy=-1.147506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624917 0.750933 0.186559 2 6 0 -1.665161 -0.083233 0.602100 3 6 0 -1.002123 -1.327965 1.094960 4 8 0 0.371395 -1.231993 0.853619 5 6 0 0.657970 0.058125 0.393803 6 8 0 -1.483820 -2.302457 1.607338 7 8 0 1.788674 0.427851 0.218538 8 6 0 -2.974907 0.294592 -1.791667 9 6 0 -1.991607 1.204372 -2.208455 10 6 0 -0.664949 0.817944 -2.148472 11 6 0 -2.573452 -0.941780 -1.282414 12 6 0 -1.371966 -1.636581 -1.887048 13 6 0 -0.295117 -0.632268 -2.404677 14 1 0 -0.638637 1.830936 0.190090 15 1 0 -2.602168 0.240253 1.030778 16 1 0 -3.305087 -1.595880 -0.813589 17 1 0 -3.990440 0.647044 -1.625026 18 1 0 -2.253300 2.247781 -2.369944 19 1 0 0.117373 1.555966 -2.307763 20 1 0 0.693487 -0.858665 -1.996055 21 1 0 -0.192768 -0.741339 -3.493708 22 1 0 -0.962028 -2.355193 -1.174241 23 1 0 -1.742831 -2.232737 -2.729167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396644 0.000000 3 C 2.299847 1.493951 0.000000 4 O 2.317241 2.351696 1.397858 0.000000 5 C 1.472662 2.336731 2.273494 1.399271 0.000000 6 O 3.475560 2.443020 1.201748 2.270641 3.410613 7 O 2.435329 3.512450 3.411678 2.273123 1.202458 8 C 3.105492 2.754688 3.854502 4.530534 4.246173 9 C 2.794556 3.108651 4.278360 4.571209 3.886629 10 C 2.336336 3.062383 3.903648 3.780053 2.964895 11 C 2.969840 2.261303 2.875782 3.649519 3.775130 12 C 3.249331 2.948680 3.020662 3.273264 3.492127 13 C 2.955761 3.349503 3.637487 3.379408 3.035870 14 H 1.080095 2.210780 3.305990 3.292715 2.205799 15 H 2.209755 1.079994 2.241333 3.322796 3.326771 16 H 3.700154 2.642278 3.002995 4.053211 4.460869 17 H 3.823530 3.301563 4.497669 5.357245 5.101982 18 H 3.380517 3.822640 5.133904 5.421182 4.572568 19 H 2.724099 3.785724 4.598788 4.222745 3.135957 20 H 3.015427 3.593735 3.556643 2.892016 2.559919 21 H 3.994747 4.401896 4.696281 4.411153 4.059019 22 H 3.407850 2.968432 2.491200 2.674287 3.302614 23 H 4.318968 3.965318 3.998901 4.278761 4.556845 6 7 8 9 10 6 O 0.000000 7 O 4.482472 0.000000 8 C 4.530037 5.172077 0.000000 9 C 5.207300 4.558925 1.402958 0.000000 10 C 4.951117 3.431497 2.395227 1.383093 0.000000 11 C 3.374820 4.812161 1.396108 2.408747 2.736616 12 C 3.559022 4.322617 2.511562 2.925452 2.567666 13 C 4.505420 3.513871 2.901056 2.507953 1.518398 14 H 4.450603 2.803800 3.427225 2.824204 2.548669 15 H 2.836988 4.469274 2.847469 3.434376 3.767515 16 H 3.110812 5.577380 2.153959 3.392977 3.818218 17 H 5.042904 6.070003 1.087796 2.155537 3.370771 18 H 6.092253 5.133219 2.161035 1.087780 2.148567 19 H 5.725318 3.232350 3.379292 2.140392 1.087234 20 H 4.450803 2.785494 3.850830 3.392781 2.163238 21 H 5.488586 4.367366 3.422045 2.945079 2.112813 22 H 2.830588 4.153496 3.384413 3.847094 3.332594 23 H 4.344793 5.314058 2.963833 3.485218 3.287201 11 12 13 14 15 11 C 0.000000 12 C 1.513902 0.000000 13 C 2.558532 1.560829 0.000000 14 H 3.687781 4.108034 3.594189 0.000000 15 H 2.597861 3.680980 4.229199 2.663171 0.000000 16 H 1.087628 2.211545 3.538366 4.456500 2.695769 17 H 2.156293 3.484251 3.987470 3.991345 3.024248 18 H 3.385044 4.012257 3.482868 3.055269 3.964441 19 H 3.811905 3.547885 2.228880 2.624201 4.502539 20 H 3.345009 2.209781 1.093419 3.713184 4.607676 21 H 3.255404 2.184793 1.099254 4.515060 5.219167 22 H 2.146189 1.092038 2.219733 4.414709 3.780014 23 H 2.109407 1.096406 2.182355 5.123938 4.581629 16 17 18 19 20 16 H 0.000000 17 H 2.481703 0.000000 18 H 4.278111 2.476877 0.000000 19 H 4.886709 4.262206 2.470337 0.000000 20 H 4.234420 4.933964 4.298064 2.501901 0.000000 21 H 4.195213 4.454424 3.800458 2.603894 1.744184 22 H 2.489287 4.288113 4.927927 4.212736 2.378173 23 H 2.552581 3.816283 4.523789 4.241722 2.891570 21 22 23 21 H 0.000000 22 H 2.928517 0.000000 23 H 2.282867 1.744260 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394895 -0.667008 -1.123571 2 6 0 0.439025 0.728919 -1.116149 3 6 0 1.542219 1.085468 -0.173956 4 8 0 2.026340 -0.085711 0.415937 5 6 0 1.425080 -1.184760 -0.207392 6 8 0 1.992911 2.163541 0.106817 7 8 0 1.757258 -2.312318 0.045935 8 6 0 -2.274547 0.849933 -0.657690 9 6 0 -2.371149 -0.547038 -0.743900 10 6 0 -1.526919 -1.317718 0.034735 11 6 0 -1.295190 1.405835 0.167507 12 6 0 -0.960517 0.728138 1.479231 13 6 0 -1.117952 -0.823226 1.410873 14 1 0 0.074082 -1.286586 -1.948077 15 1 0 0.207500 1.373240 -1.951394 16 1 0 -1.102117 2.475571 0.131137 17 1 0 -2.766119 1.465229 -1.408069 18 1 0 -2.941799 -1.001277 -1.550926 19 1 0 -1.469089 -2.390069 -0.134964 20 1 0 -0.213642 -1.333417 1.753647 21 1 0 -1.910859 -1.137123 2.104507 22 1 0 0.035452 1.031023 1.809163 23 1 0 -1.655160 1.128052 2.227326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1950259 0.8576013 0.6617768 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1269560666 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999156 -0.029577 0.000105 0.028501 Ang= -4.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678334767 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001041955 0.010415900 -0.000267192 2 6 0.014159894 -0.006567132 -0.001331766 3 6 -0.005886064 0.001401405 0.002077707 4 8 -0.001575943 -0.001585837 0.000676614 5 6 -0.001558386 -0.000684929 -0.000024514 6 8 0.000575066 -0.000729100 -0.000186920 7 8 -0.000158492 -0.000077318 -0.000162440 8 6 -0.001911089 -0.001807809 0.003075314 9 6 -0.003265303 -0.000084153 -0.002461794 10 6 0.004179890 -0.003962941 0.000684310 11 6 -0.003898707 0.002630859 -0.002714627 12 6 0.000470063 0.003465606 0.001404503 13 6 0.000179795 0.000377464 0.000224764 14 1 0.000024464 0.000240058 0.000203754 15 1 -0.001397043 -0.001983701 -0.001215765 16 1 -0.000618720 0.000756055 0.000135526 17 1 -0.000211971 -0.000386297 -0.000131186 18 1 -0.000188951 -0.000051762 0.000509781 19 1 0.000626910 -0.000612057 -0.000119002 20 1 0.000173011 0.000417259 0.000204475 21 1 -0.000272780 0.000201634 0.000665707 22 1 0.002151927 -0.001017455 -0.001081933 23 1 -0.000555616 -0.000355749 -0.000165317 ------------------------------------------------------------------- Cartesian Forces: Max 0.014159894 RMS 0.002781386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004330636 RMS 0.000899041 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02020 0.00016 0.00444 0.00787 0.00829 Eigenvalues --- 0.01168 0.01285 0.01318 0.01451 0.01677 Eigenvalues --- 0.01732 0.01828 0.02014 0.02142 0.02546 Eigenvalues --- 0.02946 0.03208 0.03390 0.03713 0.03887 Eigenvalues --- 0.04130 0.04186 0.04559 0.04908 0.05185 Eigenvalues --- 0.05897 0.06053 0.07182 0.08136 0.08713 Eigenvalues --- 0.09349 0.09873 0.10468 0.11072 0.11263 Eigenvalues --- 0.12468 0.13077 0.14936 0.16231 0.17613 Eigenvalues --- 0.18572 0.20449 0.22417 0.23341 0.25675 Eigenvalues --- 0.26658 0.28797 0.30186 0.30840 0.32208 Eigenvalues --- 0.33145 0.33190 0.33326 0.34384 0.35003 Eigenvalues --- 0.35216 0.35478 0.36181 0.36316 0.37386 Eigenvalues --- 0.41455 0.92625 0.937591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D6 D7 1 0.51316 0.45019 0.18810 0.16078 -0.15884 D8 D57 D32 D3 D82 1 -0.14867 0.14756 -0.14722 0.14316 -0.14066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06941 -0.07799 0.00041 -0.02020 2 R2 0.01578 -0.01189 0.00095 0.00016 3 R3 -0.29232 0.51316 -0.00052 0.00444 4 R4 0.00576 -0.01317 -0.00032 0.00787 5 R5 0.00501 0.01629 0.00118 0.00829 6 R6 -0.27130 0.45019 -0.00053 0.01168 7 R7 0.01460 -0.01310 -0.00030 0.01285 8 R8 0.00270 -0.00635 -0.00055 0.01318 9 R9 -0.00110 -0.00024 0.00075 0.01451 10 R10 0.26031 0.10003 -0.00027 0.01677 11 R11 0.00216 0.00118 -0.00065 0.01732 12 R12 -0.00128 0.00075 -0.00024 0.01828 13 R13 -0.05162 0.10714 -0.00002 0.02014 14 R14 0.06005 -0.06119 -0.00203 0.02142 15 R15 -0.00052 -0.00003 -0.00171 0.02546 16 R16 0.06068 -0.08249 -0.00052 0.02946 17 R17 -0.00051 -0.00059 0.00352 0.03208 18 R18 0.04456 -0.00696 -0.00179 0.03390 19 R19 0.00223 0.00185 0.00101 0.03713 20 R20 0.02432 -0.03989 0.00089 0.03887 21 R21 0.01576 0.18810 -0.00284 0.04130 22 R22 0.00212 0.00184 0.00135 0.04186 23 R23 0.00018 0.00881 0.00130 0.04559 24 R24 0.00394 0.00352 0.00122 0.04908 25 R25 -0.00101 -0.00097 0.00041 0.05185 26 R26 0.00067 0.00131 0.00200 0.05897 27 R27 -0.00297 0.00448 -0.00269 0.06053 28 A1 -0.01367 0.03028 -0.00001 0.07182 29 A2 0.01358 -0.02087 0.00177 0.08136 30 A3 -0.05637 0.01725 0.00179 0.08713 31 A4 0.01689 0.01216 0.00282 0.09349 32 A5 -0.01549 0.02162 -0.00024 0.09873 33 A6 0.13479 -0.12203 0.00334 0.10468 34 A7 -0.00635 -0.01090 -0.00097 0.11072 35 A8 -0.00944 -0.00518 0.00050 0.11263 36 A9 -0.05852 0.05308 0.00384 0.12468 37 A10 0.01748 -0.00402 -0.00134 0.13077 38 A11 -0.02968 0.03989 0.00063 0.14936 39 A12 0.14446 -0.12170 0.00220 0.16231 40 A13 0.00569 0.00570 -0.00029 0.17613 41 A14 -0.00377 -0.00614 0.00014 0.18572 42 A15 -0.01899 -0.00798 -0.00160 0.20449 43 A16 -0.00192 0.00044 -0.00049 0.22417 44 A17 0.01388 0.01684 0.00037 0.23341 45 A18 0.00595 -0.00557 0.00203 0.25675 46 A19 0.01184 -0.01437 -0.00142 0.26658 47 A20 0.00446 -0.00845 -0.00199 0.28797 48 A21 -0.00397 0.00215 0.00204 0.30186 49 A22 -0.00051 0.00597 0.00346 0.30840 50 A23 -0.01486 0.02788 0.00111 0.32208 51 A24 0.02800 -0.01882 -0.00107 0.33145 52 A25 0.00826 -0.00032 0.00176 0.33190 53 A26 -0.02010 0.00042 0.00231 0.33326 54 A27 0.01610 -0.01342 -0.00002 0.34384 55 A28 0.00617 0.01287 0.00027 0.35003 56 A29 0.04829 -0.01364 -0.00115 0.35216 57 A30 0.09532 -0.08596 0.00106 0.35478 58 A31 0.03184 -0.01699 0.00016 0.36181 59 A32 -0.04610 0.03106 0.00145 0.36316 60 A33 -0.01183 0.01276 -0.00215 0.37386 61 A34 -0.01318 0.00334 0.00111 0.41455 62 A35 0.01766 -0.03001 0.00007 0.92625 63 A36 0.11069 -0.07852 -0.00002 0.93759 64 A37 0.02989 -0.01124 0.000001000.00000 65 A38 -0.03938 0.03455 0.000001000.00000 66 A39 0.01348 -0.02715 0.000001000.00000 67 A40 -0.01693 -0.01147 0.000001000.00000 68 A41 0.10772 -0.09286 0.000001000.00000 69 A42 -0.01609 0.03142 0.000001000.00000 70 A43 0.03213 -0.00383 0.000001000.00000 71 A44 -0.00992 0.02144 0.000001000.00000 72 A45 -0.00002 0.03249 0.000001000.00000 73 A46 0.00939 -0.03219 0.000001000.00000 74 A47 -0.01701 -0.00194 0.000001000.00000 75 A48 0.01947 -0.00730 0.000001000.00000 76 A49 0.00053 -0.01730 0.000001000.00000 77 A50 -0.02924 0.02055 0.000001000.00000 78 A51 -0.02250 0.01009 0.000001000.00000 79 A52 0.04973 -0.01577 0.000001000.00000 80 A53 -0.00620 -0.01078 0.000001000.00000 81 A54 0.00789 -0.00049 0.000001000.00000 82 A55 0.00626 -0.00594 0.000001000.00000 83 A56 -0.13992 0.13670 0.000001000.00000 84 A57 -0.09144 0.05584 0.000001000.00000 85 D1 -0.00397 -0.00663 0.000001000.00000 86 D2 -0.01757 0.00354 0.000001000.00000 87 D3 -0.17231 0.14316 0.000001000.00000 88 D4 0.01561 0.01098 0.000001000.00000 89 D5 0.00201 0.02115 0.000001000.00000 90 D6 -0.15273 0.16078 0.000001000.00000 91 D7 0.17814 -0.15884 0.000001000.00000 92 D8 0.16454 -0.14867 0.000001000.00000 93 D9 0.00980 -0.00904 0.000001000.00000 94 D10 -0.00504 -0.00340 0.000001000.00000 95 D11 -0.00633 -0.02921 0.000001000.00000 96 D12 -0.02310 0.00437 0.000001000.00000 97 D13 -0.02438 -0.02145 0.000001000.00000 98 D14 -0.18562 0.13453 0.000001000.00000 99 D15 -0.18691 0.10872 0.000001000.00000 100 D16 0.00035 -0.01963 0.000001000.00000 101 D17 0.02247 -0.03483 0.000001000.00000 102 D18 0.00437 -0.01246 0.000001000.00000 103 D19 -0.00314 0.01194 0.000001000.00000 104 D20 0.01898 -0.00326 0.000001000.00000 105 D21 0.00088 0.01911 0.000001000.00000 106 D22 0.00673 0.01253 0.000001000.00000 107 D23 0.02885 -0.00267 0.000001000.00000 108 D24 0.01075 0.01969 0.000001000.00000 109 D25 0.01171 0.01400 0.000001000.00000 110 D26 0.01219 0.01379 0.000001000.00000 111 D27 0.00342 -0.00113 0.000001000.00000 112 D28 0.00606 0.00448 0.000001000.00000 113 D29 0.00653 0.00427 0.000001000.00000 114 D30 0.18058 -0.13210 0.000001000.00000 115 D31 0.18106 -0.13230 0.000001000.00000 116 D32 0.17229 -0.14722 0.000001000.00000 117 D33 -0.00988 -0.01455 0.000001000.00000 118 D34 -0.02245 -0.00355 0.000001000.00000 119 D35 -0.00173 0.00569 0.000001000.00000 120 D36 -0.00695 -0.00023 0.000001000.00000 121 D37 -0.01951 0.01078 0.000001000.00000 122 D38 0.00121 0.02002 0.000001000.00000 123 D39 -0.01190 -0.01349 0.000001000.00000 124 D40 -0.02446 -0.00249 0.000001000.00000 125 D41 -0.00374 0.00675 0.000001000.00000 126 D42 0.08317 -0.08560 0.000001000.00000 127 D43 -0.10320 0.07092 0.000001000.00000 128 D44 -0.01369 -0.01769 0.000001000.00000 129 D45 -0.01415 -0.01758 0.000001000.00000 130 D46 -0.03006 -0.02131 0.000001000.00000 131 D47 -0.00203 -0.01991 0.000001000.00000 132 D48 -0.01044 -0.02683 0.000001000.00000 133 D49 -0.00745 -0.02772 0.000001000.00000 134 D50 0.01131 0.01428 0.000001000.00000 135 D51 0.01249 0.03723 0.000001000.00000 136 D52 -0.07087 -0.02229 0.000001000.00000 137 D53 -0.08245 -0.02334 0.000001000.00000 138 D54 0.01556 0.01247 0.000001000.00000 139 D55 0.00398 0.01143 0.000001000.00000 140 D56 0.02972 0.04576 0.000001000.00000 141 D57 -0.10114 0.14756 0.000001000.00000 142 D58 0.02307 0.03065 0.000001000.00000 143 D59 0.07183 0.01215 0.000001000.00000 144 D60 -0.06046 0.01373 0.000001000.00000 145 D61 -0.19132 0.11553 0.000001000.00000 146 D62 -0.06711 -0.00138 0.000001000.00000 147 D63 -0.01835 -0.01988 0.000001000.00000 148 D64 0.06453 -0.00064 0.000001000.00000 149 D65 0.19563 -0.10308 0.000001000.00000 150 D66 0.00085 0.02484 0.000001000.00000 151 D67 0.07745 -0.00305 0.000001000.00000 152 D68 0.20855 -0.10549 0.000001000.00000 153 D69 0.01377 0.02243 0.000001000.00000 154 D70 -0.03617 0.03099 0.000001000.00000 155 D71 0.01279 0.02136 0.000001000.00000 156 D72 -0.01075 0.03202 0.000001000.00000 157 D73 -0.13898 0.09106 0.000001000.00000 158 D74 -0.09002 0.08143 0.000001000.00000 159 D75 -0.11356 0.09210 0.000001000.00000 160 D76 0.04952 -0.03508 0.000001000.00000 161 D77 0.09848 -0.04471 0.000001000.00000 162 D78 0.07494 -0.03405 0.000001000.00000 163 D79 0.06252 -0.06770 0.000001000.00000 164 D80 0.03265 -0.02889 0.000001000.00000 165 D81 0.03822 -0.05026 0.000001000.00000 166 D82 0.13899 -0.14066 0.000001000.00000 167 D83 0.10912 -0.10185 0.000001000.00000 168 D84 0.11470 -0.12321 0.000001000.00000 169 D85 0.06979 -0.05900 0.000001000.00000 170 D86 0.03992 -0.02019 0.000001000.00000 171 D87 0.04550 -0.04155 0.000001000.00000 172 D88 -0.02666 -0.02233 0.000001000.00000 173 D89 -0.05653 0.01648 0.000001000.00000 174 D90 -0.05096 -0.00489 0.000001000.00000 175 D91 -0.01813 -0.00203 0.000001000.00000 176 D92 -0.01956 -0.01214 0.000001000.00000 177 D93 0.00698 0.00398 0.000001000.00000 178 D94 -0.02254 0.02062 0.000001000.00000 179 D95 -0.08074 0.04169 0.000001000.00000 180 D96 -0.07188 0.02788 0.000001000.00000 181 D97 -0.00120 -0.03832 0.000001000.00000 182 D98 -0.05940 -0.01725 0.000001000.00000 183 D99 -0.05054 -0.03106 0.000001000.00000 184 D100 -0.00409 -0.01109 0.000001000.00000 185 D101 -0.06229 0.00997 0.000001000.00000 186 D102 -0.05343 -0.00384 0.000001000.00000 187 D103 0.06800 -0.05173 0.000001000.00000 188 D104 0.04220 0.00019 0.000001000.00000 189 D105 0.05680 -0.02058 0.000001000.00000 RFO step: Lambda0=8.493325121D-06 Lambda=-2.47187638D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02907588 RMS(Int)= 0.00096148 Iteration 2 RMS(Cart)= 0.00102879 RMS(Int)= 0.00047306 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00047306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63928 0.00127 0.00000 -0.00514 -0.00451 2.63476 R2 2.78293 -0.00066 0.00000 0.01207 0.01202 2.79495 R3 4.41503 -0.00014 0.00000 -0.00540 -0.00538 4.40965 R4 2.04108 0.00024 0.00000 0.00128 0.00128 2.04236 R5 2.82316 -0.00281 0.00000 -0.05817 -0.05803 2.76513 R6 4.27324 0.00115 0.00000 -0.00505 -0.00558 4.26766 R7 2.04089 0.00108 0.00000 0.00490 0.00487 2.04576 R8 2.64157 -0.00124 0.00000 0.00724 0.00721 2.64878 R9 2.27097 0.00028 0.00000 0.00072 0.00072 2.27169 R10 4.70769 0.00013 0.00000 0.15959 0.15990 4.86758 R11 2.64424 0.00165 0.00000 0.01162 0.01155 2.65579 R12 2.27232 -0.00015 0.00000 0.00001 0.00001 2.27232 R13 2.65121 0.00081 0.00000 0.00738 0.00722 2.65843 R14 2.63826 -0.00256 0.00000 -0.01317 -0.01319 2.62508 R15 2.05564 0.00005 0.00000 -0.00078 -0.00078 2.05486 R16 2.61367 0.00433 0.00000 0.01443 0.01430 2.62797 R17 2.05561 -0.00008 0.00000 0.00004 0.00004 2.05565 R18 2.86936 -0.00228 0.00000 -0.01028 -0.01036 2.85900 R19 2.05457 0.00005 0.00000 -0.00029 -0.00029 2.05429 R20 2.86086 0.00086 0.00000 0.01071 0.01097 2.87183 R21 4.90925 -0.00089 0.00000 -0.04962 -0.04952 4.85972 R22 2.05532 0.00002 0.00000 -0.00003 -0.00003 2.05529 R23 2.94954 -0.00070 0.00000 -0.00565 -0.00608 2.94346 R24 2.06365 0.00089 0.00000 0.01106 0.01116 2.07481 R25 2.07191 0.00051 0.00000 0.00353 0.00353 2.07544 R26 2.06626 0.00015 0.00000 -0.00014 -0.00014 2.06612 R27 2.07729 -0.00071 0.00000 -0.00314 -0.00314 2.07415 A1 1.90285 -0.00239 0.00000 -0.04191 -0.04200 1.86085 A2 1.87730 -0.00078 0.00000 -0.02597 -0.02548 1.85182 A3 2.19787 0.00129 0.00000 0.02102 0.02098 2.21885 A4 1.74068 0.00024 0.00000 0.01358 0.01240 1.75308 A5 2.07260 0.00107 0.00000 0.02177 0.02184 2.09444 A6 1.54516 0.00082 0.00000 0.01556 0.01554 1.56070 A7 1.83923 0.00263 0.00000 0.05316 0.05301 1.89225 A8 1.85249 0.00067 0.00000 0.03115 0.03052 1.88301 A9 2.19618 -0.00054 0.00000 -0.02453 -0.02435 2.17183 A10 1.70809 0.00062 0.00000 0.01608 0.01380 1.72190 A11 2.09863 -0.00196 0.00000 -0.03828 -0.03837 2.06027 A12 1.66697 -0.00140 0.00000 -0.02684 -0.02631 1.64066 A13 1.89856 -0.00104 0.00000 -0.02009 -0.02046 1.87810 A14 2.26320 0.00154 0.00000 0.01692 0.01687 2.28007 A15 1.62101 -0.00032 0.00000 -0.02022 -0.02106 1.59996 A16 2.12132 -0.00051 0.00000 0.00288 0.00312 2.12444 A17 1.42552 -0.00046 0.00000 -0.04155 -0.04176 1.38376 A18 1.63128 0.00024 0.00000 0.03379 0.03407 1.66535 A19 1.89787 0.00047 0.00000 0.00014 -0.00022 1.89765 A20 1.87715 0.00032 0.00000 0.00823 0.00778 1.88492 A21 2.28364 -0.00020 0.00000 -0.00487 -0.00466 2.27899 A22 2.12230 -0.00012 0.00000 -0.00325 -0.00304 2.11926 A23 2.07271 -0.00063 0.00000 -0.01302 -0.01307 2.05964 A24 2.08256 0.00063 0.00000 0.00752 0.00756 2.09012 A25 2.09382 0.00010 0.00000 0.00878 0.00870 2.10252 A26 2.06942 0.00009 0.00000 0.01393 0.01378 2.08320 A27 2.09152 -0.00027 0.00000 -0.00884 -0.00887 2.08266 A28 2.10040 0.00009 0.00000 -0.00789 -0.00779 2.09261 A29 1.63864 -0.00009 0.00000 0.01503 0.01479 1.65343 A30 1.70830 0.00066 0.00000 -0.00468 -0.00498 1.70332 A31 1.72498 -0.00042 0.00000 0.00042 0.00090 1.72588 A32 2.08651 -0.00044 0.00000 -0.00107 -0.00086 2.08565 A33 2.08769 0.00070 0.00000 -0.00214 -0.00224 2.08545 A34 2.03571 -0.00032 0.00000 -0.00124 -0.00139 2.03431 A35 1.65415 0.00092 0.00000 0.00391 0.00423 1.65838 A36 1.76024 -0.00160 0.00000 -0.01745 -0.01746 1.74277 A37 1.71055 0.00031 0.00000 0.00868 0.00823 1.71878 A38 2.08170 0.00059 0.00000 -0.00577 -0.00603 2.07567 A39 1.48938 0.00060 0.00000 -0.00894 -0.00875 1.48063 A40 2.09023 -0.00103 0.00000 0.00514 0.00506 2.09529 A41 2.18122 -0.00124 0.00000 -0.00807 -0.00845 2.17277 A42 2.01531 0.00057 0.00000 0.00283 0.00317 2.01848 A43 1.45291 -0.00011 0.00000 0.01522 0.01517 1.46807 A44 1.96567 0.00080 0.00000 0.01768 0.01792 1.98359 A45 1.91690 0.00021 0.00000 0.04069 0.04179 1.95869 A46 1.86278 -0.00052 0.00000 -0.02560 -0.02601 1.83678 A47 1.96157 -0.00038 0.00000 -0.03564 -0.03742 1.92415 A48 1.90553 0.00003 0.00000 0.00253 0.00294 1.90847 A49 1.84473 -0.00021 0.00000 -0.00098 -0.00045 1.84427 A50 1.97203 -0.00018 0.00000 -0.01170 -0.01220 1.95983 A51 1.93362 -0.00023 0.00000 -0.00532 -0.00514 1.92848 A52 1.85940 -0.00002 0.00000 0.00727 0.00743 1.86683 A53 1.94617 0.00062 0.00000 0.00414 0.00393 1.95010 A54 1.90598 -0.00029 0.00000 0.00577 0.00621 1.91220 A55 1.83953 0.00009 0.00000 0.00117 0.00108 1.84061 A56 1.04800 0.00102 0.00000 0.01998 0.01956 1.06756 A57 1.89355 -0.00031 0.00000 -0.06033 -0.06172 1.83183 D1 0.00964 0.00061 0.00000 0.05184 0.05207 0.06170 D2 -1.79054 -0.00126 0.00000 0.00407 0.00370 -1.78684 D3 2.58316 0.00037 0.00000 0.02718 0.02694 2.61010 D4 1.88168 -0.00053 0.00000 0.03708 0.03781 1.91948 D5 0.08150 -0.00239 0.00000 -0.01070 -0.01056 0.07093 D6 -1.82799 -0.00077 0.00000 0.01242 0.01268 -1.81531 D7 -2.63330 0.00054 0.00000 0.04662 0.04724 -2.58605 D8 1.84971 -0.00133 0.00000 -0.00116 -0.00113 1.84858 D9 -0.05977 0.00030 0.00000 0.02196 0.02211 -0.03766 D10 0.06766 -0.00055 0.00000 -0.04405 -0.04293 0.02473 D11 -3.08900 -0.00064 0.00000 -0.03533 -0.03481 -3.12381 D12 -1.89615 0.00100 0.00000 -0.00754 -0.00676 -1.90291 D13 1.23037 0.00090 0.00000 0.00118 0.00136 1.23173 D14 2.75174 -0.00031 0.00000 -0.03770 -0.03699 2.71475 D15 -0.40492 -0.00040 0.00000 -0.02899 -0.02887 -0.43379 D16 0.94766 0.00112 0.00000 -0.00574 -0.00583 0.94183 D17 -1.15647 0.00147 0.00000 -0.00691 -0.00710 -1.16357 D18 3.05577 0.00174 0.00000 -0.00454 -0.00462 3.05115 D19 2.93129 -0.00166 0.00000 -0.05453 -0.05478 2.87651 D20 0.82715 -0.00131 0.00000 -0.05570 -0.05605 0.77110 D21 -1.24379 -0.00104 0.00000 -0.05333 -0.05357 -1.29736 D22 -1.27611 -0.00041 0.00000 -0.02867 -0.02849 -1.30461 D23 2.90294 -0.00005 0.00000 -0.02984 -0.02977 2.87317 D24 0.83200 0.00021 0.00000 -0.02747 -0.02729 0.80471 D25 -0.08445 -0.00051 0.00000 -0.04224 -0.04285 -0.12730 D26 3.07297 -0.00020 0.00000 -0.02121 -0.02173 3.05123 D27 -1.51881 0.00008 0.00000 0.00852 0.00772 -1.51109 D28 1.82164 0.00104 0.00000 0.00927 0.00969 1.83133 D29 -1.30413 0.00136 0.00000 0.03030 0.03080 -1.27332 D30 -2.69678 -0.00073 0.00000 -0.02234 -0.02247 -2.71924 D31 0.46064 -0.00042 0.00000 -0.00130 -0.00136 0.45929 D32 2.15205 -0.00014 0.00000 0.02843 0.02810 2.18015 D33 -1.08562 0.00071 0.00000 0.00196 0.00209 -1.08353 D34 1.02691 0.00123 0.00000 -0.00669 -0.00670 1.02022 D35 3.08602 0.00151 0.00000 -0.00574 -0.00559 3.08043 D36 -2.98079 -0.00249 0.00000 -0.06810 -0.06871 -3.04950 D37 -0.86825 -0.00196 0.00000 -0.07675 -0.07749 -0.94575 D38 1.19085 -0.00168 0.00000 -0.07580 -0.07639 1.11446 D39 1.17989 -0.00029 0.00000 -0.02596 -0.02610 1.15379 D40 -2.99076 0.00024 0.00000 -0.03461 -0.03489 -3.02564 D41 -0.93165 0.00052 0.00000 -0.03366 -0.03378 -0.96543 D42 1.99777 -0.00054 0.00000 0.00761 0.00793 2.00570 D43 -1.78790 0.00058 0.00000 0.00634 0.00733 -1.78057 D44 0.12896 0.00012 0.00000 0.01400 0.01348 0.14244 D45 -3.02692 -0.00014 0.00000 -0.00482 -0.00518 -3.03210 D46 1.70359 -0.00022 0.00000 -0.01874 -0.01929 1.68430 D47 0.04675 -0.00174 0.00000 -0.08503 -0.08434 -0.03760 D48 -1.84810 -0.00073 0.00000 -0.06734 -0.06757 -1.91567 D49 2.31648 -0.00020 0.00000 -0.06647 -0.06613 2.25036 D50 -0.12131 0.00011 0.00000 0.01570 0.01612 -0.10519 D51 3.03367 0.00020 0.00000 0.00799 0.00892 3.04259 D52 0.04525 -0.00080 0.00000 -0.02190 -0.02161 0.02364 D53 -2.87417 -0.00037 0.00000 -0.00688 -0.00659 -2.88076 D54 2.90937 -0.00037 0.00000 -0.00747 -0.00729 2.90208 D55 -0.01005 0.00006 0.00000 0.00755 0.00773 -0.00232 D56 1.19553 -0.00021 0.00000 -0.00754 -0.00734 1.18819 D57 -0.64188 0.00097 0.00000 0.01192 0.01195 -0.62992 D58 1.58950 0.00007 0.00000 -0.00541 -0.00554 1.58396 D59 2.97667 0.00050 0.00000 0.00605 0.00598 2.98265 D60 -1.66676 -0.00073 0.00000 -0.02183 -0.02155 -1.68830 D61 2.77902 0.00045 0.00000 -0.00237 -0.00226 2.77677 D62 -1.27278 -0.00045 0.00000 -0.01970 -0.01975 -1.29254 D63 0.11439 -0.00002 0.00000 -0.00825 -0.00823 0.10615 D64 -1.17735 -0.00023 0.00000 0.00901 0.00949 -1.16786 D65 0.59118 0.00041 0.00000 0.01227 0.01229 0.60347 D66 -2.96553 0.00018 0.00000 -0.00003 0.00004 -2.96549 D67 1.74090 -0.00072 0.00000 -0.00618 -0.00574 1.73516 D68 -2.77375 -0.00008 0.00000 -0.00293 -0.00294 -2.77669 D69 -0.04728 -0.00031 0.00000 -0.01523 -0.01519 -0.06247 D70 1.12690 0.00069 0.00000 0.03769 0.03700 1.16390 D71 -1.07129 0.00018 0.00000 0.04550 0.04513 -1.02616 D72 -3.06340 0.00021 0.00000 0.04276 0.04235 -3.02105 D73 -0.60166 0.00050 0.00000 0.02311 0.02283 -0.57884 D74 -2.79986 0.00000 0.00000 0.03091 0.03096 -2.76889 D75 1.49122 0.00002 0.00000 0.02817 0.02818 1.51940 D76 2.94300 0.00048 0.00000 0.03526 0.03493 2.97793 D77 0.74481 -0.00002 0.00000 0.04307 0.04306 0.78787 D78 -1.24730 0.00000 0.00000 0.04033 0.04028 -1.20702 D79 -1.21300 0.00004 0.00000 0.03267 0.03215 -1.18084 D80 0.98757 0.00031 0.00000 0.03065 0.02978 1.01735 D81 2.97937 -0.00012 0.00000 0.03592 0.03530 3.01467 D82 0.56392 0.00034 0.00000 0.02481 0.02477 0.58869 D83 2.76449 0.00061 0.00000 0.02279 0.02239 2.78688 D84 -1.52690 0.00018 0.00000 0.02806 0.02791 -1.49899 D85 -1.28896 -0.00007 0.00000 0.04928 0.04913 -1.23982 D86 0.91161 0.00019 0.00000 0.04726 0.04676 0.95837 D87 2.90341 -0.00023 0.00000 0.05253 0.05228 2.95569 D88 -3.03486 0.00037 0.00000 0.03119 0.03113 -3.00372 D89 -0.83429 0.00063 0.00000 0.02917 0.02876 -0.80553 D90 1.15751 0.00021 0.00000 0.03443 0.03428 1.19179 D91 -1.96209 -0.00059 0.00000 -0.02495 -0.02519 -1.98728 D92 0.18109 0.00019 0.00000 -0.04211 -0.04235 0.13874 D93 2.21374 0.00055 0.00000 -0.02935 -0.02941 2.18433 D94 0.03312 0.00007 0.00000 -0.03118 -0.03109 0.00203 D95 2.22457 0.00012 0.00000 -0.04420 -0.04435 2.18022 D96 -2.03282 0.00041 0.00000 -0.03685 -0.03688 -2.06970 D97 -2.14317 -0.00053 0.00000 -0.07145 -0.07116 -2.21433 D98 0.04828 -0.00049 0.00000 -0.08448 -0.08441 -0.03614 D99 2.07407 -0.00020 0.00000 -0.07712 -0.07694 1.99712 D100 2.09903 -0.00006 0.00000 -0.05049 -0.05057 2.04846 D101 -1.99270 -0.00002 0.00000 -0.06352 -0.06382 -2.05653 D102 0.03309 0.00028 0.00000 -0.05617 -0.05636 -0.02327 D103 -0.71539 -0.00006 0.00000 0.02654 0.02535 -0.69004 D104 1.48751 0.00086 0.00000 0.05463 0.05260 1.54011 D105 -2.71873 0.00056 0.00000 0.03750 0.03597 -2.68276 Item Value Threshold Converged? Maximum Force 0.004331 0.000015 NO RMS Force 0.000899 0.000010 NO Maximum Displacement 0.130792 0.000060 NO RMS Displacement 0.029184 0.000040 NO Predicted change in Energy=-1.470236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598422 0.766495 0.181117 2 6 0 -1.628610 -0.083105 0.582173 3 6 0 -1.035078 -1.308717 1.117596 4 8 0 0.344714 -1.251549 0.877617 5 6 0 0.665269 0.026848 0.389717 6 8 0 -1.546169 -2.260999 1.643954 7 8 0 1.805795 0.358639 0.202554 8 6 0 -2.998752 0.276179 -1.778394 9 6 0 -2.016966 1.185653 -2.211965 10 6 0 -0.676078 0.822109 -2.150415 11 6 0 -2.577217 -0.948282 -1.275716 12 6 0 -1.364528 -1.620241 -1.898105 13 6 0 -0.282419 -0.617569 -2.397951 14 1 0 -0.600887 1.847160 0.196057 15 1 0 -2.570151 0.250807 0.999267 16 1 0 -3.290400 -1.614811 -0.796118 17 1 0 -4.016556 0.620157 -1.610578 18 1 0 -2.289763 2.225720 -2.376768 19 1 0 0.090440 1.572664 -2.326096 20 1 0 0.697081 -0.827335 -1.959794 21 1 0 -0.148657 -0.731187 -3.481420 22 1 0 -0.912872 -2.364257 -1.228831 23 1 0 -1.756149 -2.188674 -2.752344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394257 0.000000 3 C 2.318225 1.463244 0.000000 4 O 2.333907 2.312263 1.401672 0.000000 5 C 1.479022 2.304563 2.281385 1.405382 0.000000 6 O 3.493399 2.424335 1.202127 2.276335 3.420206 7 O 2.438661 3.483445 3.418762 2.276658 1.202462 8 C 3.137144 2.752935 3.841180 4.535098 4.264730 9 C 2.813326 3.093182 4.274571 4.589445 3.912284 10 C 2.333488 3.032123 3.917805 3.809338 2.980592 11 C 2.996406 2.258349 2.869851 3.642320 3.773362 12 C 3.256776 2.929899 3.049596 3.280560 3.473774 13 C 2.943991 3.313461 3.661045 3.394786 3.014047 14 H 1.080771 2.220636 3.316220 3.310692 2.225801 15 H 2.196137 1.082572 2.191475 3.281510 3.299947 16 H 3.724560 2.647141 2.973629 4.018383 4.443936 17 H 3.862023 3.317382 4.478024 5.358645 5.125688 18 H 3.395989 3.810922 5.126115 5.442691 4.606592 19 H 2.722233 3.762278 4.629056 4.278389 3.177360 20 H 2.966837 3.524814 3.564047 2.890505 2.500169 21 H 3.982400 4.372992 4.719134 4.417623 4.027753 22 H 3.447961 2.999279 2.575814 2.693838 3.290533 23 H 4.321868 3.945718 4.033696 4.297493 4.543605 6 7 8 9 10 6 O 0.000000 7 O 4.491748 0.000000 8 C 4.501082 5.197560 0.000000 9 C 5.193186 4.596451 1.406780 0.000000 10 C 4.965869 3.451227 2.414799 1.390660 0.000000 11 C 3.363148 4.806675 1.389130 2.396690 2.741115 12 C 3.604129 4.287153 2.506278 2.897797 2.550039 13 C 4.542568 3.475090 2.925936 2.508955 1.512915 14 H 4.457234 2.829815 3.480833 2.870792 2.561702 15 H 2.788070 4.449189 2.810648 3.389979 3.719461 16 H 3.068200 5.555453 2.150760 3.386570 3.821960 17 H 4.999585 6.103738 1.087385 2.163287 3.389838 18 H 6.070403 5.187725 2.159034 1.087804 2.150660 19 H 5.756454 3.287913 3.394695 2.145685 1.087081 20 H 4.480465 2.703984 3.861325 3.388475 2.154662 21 H 5.528366 4.310367 3.469600 2.962494 2.112457 22 H 2.943573 4.105383 3.409519 3.845444 3.325405 23 H 4.401904 5.282771 2.927139 3.427261 3.254794 11 12 13 14 15 11 C 0.000000 12 C 1.519708 0.000000 13 C 2.575826 1.557612 0.000000 14 H 3.726458 4.122078 3.592379 0.000000 15 H 2.571655 3.653643 4.186750 2.659227 0.000000 16 H 1.087614 2.218871 3.550818 4.494790 2.687507 17 H 2.154955 3.483577 4.011944 4.054166 3.006625 18 H 3.371830 3.984544 3.480541 3.100813 3.921289 19 H 3.817703 3.534791 2.222905 2.629551 4.459157 20 H 3.347181 2.209691 1.093346 3.672239 4.537976 21 H 3.287881 2.185325 1.097591 4.514003 5.186954 22 H 2.185687 1.097944 2.194364 4.456868 3.814387 23 H 2.095986 1.098275 2.183081 5.129879 4.548434 16 17 18 19 20 16 H 0.000000 17 H 2.487112 0.000000 18 H 4.271932 2.479253 0.000000 19 H 4.891923 4.276289 2.468687 0.000000 20 H 4.227797 4.943234 4.291416 2.502437 0.000000 21 H 4.226368 4.504089 3.814169 2.588372 1.743521 22 H 2.530129 4.322651 4.927624 4.208321 2.342729 23 H 2.551483 3.781878 4.462362 4.211798 2.915427 21 22 23 21 H 0.000000 22 H 2.885325 0.000000 23 H 2.289072 1.750154 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399485 -0.668323 -1.143100 2 6 0 0.443720 0.723103 -1.066091 3 6 0 1.538916 1.102085 -0.172782 4 8 0 2.035876 -0.071641 0.410385 5 6 0 1.432221 -1.176427 -0.214233 6 8 0 1.980475 2.184014 0.109293 7 8 0 1.768761 -2.302226 0.041178 8 6 0 -2.269209 0.900051 -0.633249 9 6 0 -2.382029 -0.496662 -0.757725 10 6 0 -1.538494 -1.317522 -0.017069 11 6 0 -1.288959 1.402488 0.213126 12 6 0 -0.972914 0.654396 1.497643 13 6 0 -1.115073 -0.891580 1.371527 14 1 0 0.093967 -1.265426 -1.990563 15 1 0 0.199931 1.389537 -1.883645 16 1 0 -1.072393 2.468272 0.223537 17 1 0 -2.756247 1.547575 -1.358449 18 1 0 -2.959336 -0.913380 -1.580148 19 1 0 -1.507005 -2.383216 -0.229322 20 1 0 -0.197847 -1.407940 1.667288 21 1 0 -1.887758 -1.247356 2.065132 22 1 0 0.016619 0.913665 1.896499 23 1 0 -1.696803 1.027437 2.234550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959086 0.8575730 0.6592899 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0963057466 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.86D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011367 0.000453 -0.000778 Ang= -1.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678442522 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003367493 -0.002167044 -0.002178578 2 6 -0.011302621 0.010924560 0.003499536 3 6 0.007137652 -0.007039461 -0.001195722 4 8 0.001248258 0.000446951 -0.000036211 5 6 0.000362845 0.000435469 0.001952166 6 8 0.000304348 0.000205173 0.000621544 7 8 -0.000244396 -0.000591231 -0.000067908 8 6 0.002842897 0.002807045 -0.000471336 9 6 -0.000634932 0.000797569 -0.000521087 10 6 -0.002167191 -0.000681928 -0.000269157 11 6 0.002945089 -0.003298523 0.000979997 12 6 0.001169271 -0.002528093 0.000126796 13 6 -0.001011719 0.001369157 0.000679816 14 1 -0.000187775 -0.000922453 0.000160161 15 1 -0.000822947 -0.001345724 -0.002308319 16 1 -0.000170194 0.000511609 0.000248641 17 1 -0.000043105 -0.000041789 -0.000212609 18 1 0.000016327 0.000140125 0.000161800 19 1 0.000268590 0.000011383 -0.000026053 20 1 0.000001193 -0.000312297 -0.000350524 21 1 -0.000300954 0.000078709 -0.000374467 22 1 -0.004039379 0.001660374 -0.000459864 23 1 0.001261248 -0.000459581 0.000041378 ------------------------------------------------------------------- Cartesian Forces: Max 0.011302621 RMS 0.002621132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007673285 RMS 0.000880083 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02011 0.00023 0.00426 0.00763 0.00800 Eigenvalues --- 0.01169 0.01285 0.01324 0.01441 0.01671 Eigenvalues --- 0.01732 0.01832 0.02015 0.02302 0.02568 Eigenvalues --- 0.02951 0.03317 0.03433 0.03783 0.03891 Eigenvalues --- 0.04160 0.04357 0.04650 0.04909 0.05206 Eigenvalues --- 0.05918 0.06227 0.07192 0.08149 0.08722 Eigenvalues --- 0.09426 0.09864 0.10628 0.11062 0.11263 Eigenvalues --- 0.12506 0.13410 0.14978 0.16451 0.17818 Eigenvalues --- 0.18620 0.20478 0.22361 0.23332 0.25669 Eigenvalues --- 0.26673 0.28894 0.30199 0.30897 0.32145 Eigenvalues --- 0.33148 0.33168 0.33449 0.34384 0.35008 Eigenvalues --- 0.35221 0.35489 0.36176 0.36323 0.37379 Eigenvalues --- 0.41428 0.92626 0.937591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D6 D7 1 0.51365 0.45208 0.18431 0.16206 -0.15595 D8 D57 D3 D32 A56 1 -0.14795 0.14694 0.14479 -0.14251 0.13917 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07165 -0.07930 0.00056 -0.02011 2 R2 0.01515 -0.01201 -0.00043 0.00023 3 R3 -0.30322 0.51365 -0.00038 0.00426 4 R4 0.00580 -0.01300 0.00075 0.00763 5 R5 0.01343 0.01132 -0.00007 0.00800 6 R6 -0.28625 0.45208 0.00005 0.01169 7 R7 0.01221 -0.01133 0.00002 0.01285 8 R8 0.00180 -0.00452 0.00009 0.01324 9 R9 -0.00129 -0.00019 -0.00039 0.01441 10 R10 0.23278 0.11701 -0.00054 0.01671 11 R11 0.00128 0.00181 -0.00001 0.01732 12 R12 -0.00138 0.00081 -0.00030 0.01832 13 R13 -0.05288 0.10795 0.00025 0.02015 14 R14 0.06322 -0.06188 -0.00154 0.02302 15 R15 -0.00042 -0.00010 0.00050 0.02568 16 R16 0.06069 -0.08311 0.00002 0.02951 17 R17 -0.00054 -0.00057 -0.00084 0.03317 18 R18 0.04635 -0.00787 0.00074 0.03433 19 R19 0.00235 0.00179 -0.00132 0.03783 20 R20 0.02245 -0.03772 -0.00016 0.03891 21 R21 0.01274 0.18431 0.00020 0.04160 22 R22 0.00220 0.00184 0.00195 0.04357 23 R23 0.00023 0.00905 0.00196 0.04650 24 R24 0.00297 0.00428 -0.00034 0.04909 25 R25 -0.00157 -0.00078 -0.00078 0.05206 26 R26 0.00075 0.00126 -0.00043 0.05918 27 R27 -0.00255 0.00426 0.00247 0.06227 28 A1 -0.00772 0.02740 0.00074 0.07192 29 A2 0.01731 -0.02164 -0.00073 0.08149 30 A3 -0.05928 0.01794 -0.00035 0.08722 31 A4 0.01885 0.01364 -0.00168 0.09426 32 A5 -0.02087 0.02444 -0.00011 0.09864 33 A6 0.13106 -0.12091 -0.00259 0.10628 34 A7 -0.01400 -0.00634 0.00021 0.11062 35 A8 -0.01231 -0.00389 -0.00110 0.11263 36 A9 -0.05720 0.05131 -0.00065 0.12506 37 A10 0.01951 -0.00313 0.00483 0.13410 38 A11 -0.02526 0.03716 0.00297 0.14978 39 A12 0.14878 -0.12304 -0.00380 0.16451 40 A13 0.00847 0.00392 0.00481 0.17818 41 A14 -0.00680 -0.00413 -0.00238 0.18620 42 A15 -0.02020 -0.00966 -0.00215 0.20478 43 A16 -0.00159 0.00016 -0.00155 0.22361 44 A17 0.02446 0.01270 0.00046 0.23332 45 A18 0.00163 -0.00195 0.00098 0.25669 46 A19 0.01236 -0.01362 0.00141 0.26673 47 A20 0.00371 -0.00905 0.00350 0.28894 48 A21 -0.00363 0.00242 -0.00026 0.30199 49 A22 -0.00010 0.00648 -0.00212 0.30897 50 A23 -0.01429 0.02742 -0.00002 0.32145 51 A24 0.02763 -0.01932 0.00041 0.33148 52 A25 0.00696 0.00035 -0.00053 0.33168 53 A26 -0.02237 0.00156 -0.00217 0.33449 54 A27 0.01785 -0.01401 -0.00052 0.34384 55 A28 0.00788 0.01215 -0.00087 0.35008 56 A29 0.04693 -0.01211 -0.00062 0.35221 57 A30 0.09625 -0.08860 0.00093 0.35489 58 A31 0.03398 -0.01652 -0.00042 0.36176 59 A32 -0.04709 0.03158 0.00075 0.36323 60 A33 -0.01267 0.01303 0.00076 0.37379 61 A34 -0.01407 0.00411 0.00060 0.41428 62 A35 0.02055 -0.03083 0.00056 0.92626 63 A36 0.11012 -0.07764 0.00000 0.93759 64 A37 0.03061 -0.01049 0.000001000.00000 65 A38 -0.03905 0.03291 0.000001000.00000 66 A39 0.01776 -0.02900 0.000001000.00000 67 A40 -0.01819 -0.01045 0.000001000.00000 68 A41 0.10781 -0.09301 0.000001000.00000 69 A42 -0.01568 0.03114 0.000001000.00000 70 A43 0.03006 -0.00103 0.000001000.00000 71 A44 -0.01373 0.02443 0.000001000.00000 72 A45 -0.00282 0.03469 0.000001000.00000 73 A46 0.01189 -0.03403 0.000001000.00000 74 A47 -0.01348 -0.00625 0.000001000.00000 75 A48 0.02036 -0.00806 0.000001000.00000 76 A49 0.00128 -0.01634 0.000001000.00000 77 A50 -0.02651 0.01862 0.000001000.00000 78 A51 -0.02246 0.01044 0.000001000.00000 79 A52 0.04809 -0.01532 0.000001000.00000 80 A53 -0.00732 -0.01068 0.000001000.00000 81 A54 0.00692 0.00097 0.000001000.00000 82 A55 0.00645 -0.00599 0.000001000.00000 83 A56 -0.14551 0.13917 0.000001000.00000 84 A57 -0.08201 0.04935 0.000001000.00000 85 D1 -0.01188 -0.00203 0.000001000.00000 86 D2 -0.02266 0.00597 0.000001000.00000 87 D3 -0.17918 0.14479 0.000001000.00000 88 D4 0.01298 0.01524 0.000001000.00000 89 D5 0.00220 0.02324 0.000001000.00000 90 D6 -0.15432 0.16206 0.000001000.00000 91 D7 0.17533 -0.15595 0.000001000.00000 92 D8 0.16455 -0.14795 0.000001000.00000 93 D9 0.00803 -0.00914 0.000001000.00000 94 D10 0.00043 -0.00769 0.000001000.00000 95 D11 -0.00210 -0.03243 0.000001000.00000 96 D12 -0.02334 0.00214 0.000001000.00000 97 D13 -0.02586 -0.02261 0.000001000.00000 98 D14 -0.18416 0.13073 0.000001000.00000 99 D15 -0.18669 0.10599 0.000001000.00000 100 D16 0.00137 -0.02188 0.000001000.00000 101 D17 0.02316 -0.03622 0.000001000.00000 102 D18 0.00564 -0.01440 0.000001000.00000 103 D19 0.00546 0.00637 0.000001000.00000 104 D20 0.02725 -0.00797 0.000001000.00000 105 D21 0.00973 0.01385 0.000001000.00000 106 D22 0.01321 0.00751 0.000001000.00000 107 D23 0.03500 -0.00683 0.000001000.00000 108 D24 0.01748 0.01500 0.000001000.00000 109 D25 0.01882 0.01046 0.000001000.00000 110 D26 0.01636 0.01199 0.000001000.00000 111 D27 -0.00019 0.00031 0.000001000.00000 112 D28 0.00935 0.00297 0.000001000.00000 113 D29 0.00689 0.00450 0.000001000.00000 114 D30 0.18662 -0.13237 0.000001000.00000 115 D31 0.18417 -0.13084 0.000001000.00000 116 D32 0.16762 -0.14251 0.000001000.00000 117 D33 -0.00840 -0.01650 0.000001000.00000 118 D34 -0.02111 -0.00611 0.000001000.00000 119 D35 -0.00031 0.00333 0.000001000.00000 120 D36 0.00253 -0.00712 0.000001000.00000 121 D37 -0.01018 0.00327 0.000001000.00000 122 D38 0.01062 0.01271 0.000001000.00000 123 D39 -0.00655 -0.01843 0.000001000.00000 124 D40 -0.01927 -0.00804 0.000001000.00000 125 D41 0.00154 0.00141 0.000001000.00000 126 D42 0.07899 -0.08168 0.000001000.00000 127 D43 -0.10097 0.06557 0.000001000.00000 128 D44 -0.01625 -0.01642 0.000001000.00000 129 D45 -0.01421 -0.01791 0.000001000.00000 130 D46 -0.03159 -0.02341 0.000001000.00000 131 D47 0.01436 -0.03084 0.000001000.00000 132 D48 0.00263 -0.03629 0.000001000.00000 133 D49 0.00462 -0.03672 0.000001000.00000 134 D50 0.01044 0.01511 0.000001000.00000 135 D51 0.01271 0.03715 0.000001000.00000 136 D52 -0.06482 -0.02418 0.000001000.00000 137 D53 -0.08175 -0.02444 0.000001000.00000 138 D54 0.02074 0.01124 0.000001000.00000 139 D55 0.00380 0.01098 0.000001000.00000 140 D56 0.02667 0.04576 0.000001000.00000 141 D57 -0.10485 0.14694 0.000001000.00000 142 D58 0.02184 0.02888 0.000001000.00000 143 D59 0.07125 0.01220 0.000001000.00000 144 D60 -0.06272 0.01312 0.000001000.00000 145 D61 -0.19424 0.11430 0.000001000.00000 146 D62 -0.06756 -0.00375 0.000001000.00000 147 D63 -0.01814 -0.02044 0.000001000.00000 148 D64 0.06412 0.00087 0.000001000.00000 149 D65 0.19485 -0.10335 0.000001000.00000 150 D66 -0.00100 0.02463 0.000001000.00000 151 D67 0.08250 -0.00248 0.000001000.00000 152 D68 0.21322 -0.10671 0.000001000.00000 153 D69 0.01738 0.02127 0.000001000.00000 154 D70 -0.04166 0.03375 0.000001000.00000 155 D71 0.00517 0.02578 0.000001000.00000 156 D72 -0.01748 0.03599 0.000001000.00000 157 D73 -0.14318 0.09351 0.000001000.00000 158 D74 -0.09634 0.08554 0.000001000.00000 159 D75 -0.11899 0.09574 0.000001000.00000 160 D76 0.04643 -0.03270 0.000001000.00000 161 D77 0.09327 -0.04067 0.000001000.00000 162 D78 0.07062 -0.03046 0.000001000.00000 163 D79 0.05867 -0.06537 0.000001000.00000 164 D80 0.02660 -0.02478 0.000001000.00000 165 D81 0.03356 -0.04679 0.000001000.00000 166 D82 0.13755 -0.13869 0.000001000.00000 167 D83 0.10547 -0.09810 0.000001000.00000 168 D84 0.11243 -0.12011 0.000001000.00000 169 D85 0.06448 -0.05547 0.000001000.00000 170 D86 0.03241 -0.01488 0.000001000.00000 171 D87 0.03937 -0.03689 0.000001000.00000 172 D88 -0.03131 -0.02077 0.000001000.00000 173 D89 -0.06339 0.01981 0.000001000.00000 174 D90 -0.05643 -0.00220 0.000001000.00000 175 D91 -0.01427 -0.00641 0.000001000.00000 176 D92 -0.01543 -0.01667 0.000001000.00000 177 D93 0.01239 -0.00099 0.000001000.00000 178 D94 -0.01584 0.01546 0.000001000.00000 179 D95 -0.07175 0.03538 0.000001000.00000 180 D96 -0.06387 0.02225 0.000001000.00000 181 D97 0.00997 -0.04549 0.000001000.00000 182 D98 -0.04594 -0.02557 0.000001000.00000 183 D99 -0.03806 -0.03870 0.000001000.00000 184 D100 0.00429 -0.01754 0.000001000.00000 185 D101 -0.05162 0.00238 0.000001000.00000 186 D102 -0.04374 -0.01075 0.000001000.00000 187 D103 0.06200 -0.04926 0.000001000.00000 188 D104 0.03064 0.00549 0.000001000.00000 189 D105 0.04853 -0.01653 0.000001000.00000 RFO step: Lambda0=1.545980070D-05 Lambda=-1.42393468D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02552990 RMS(Int)= 0.00049807 Iteration 2 RMS(Cart)= 0.00051122 RMS(Int)= 0.00025261 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63476 0.00128 0.00000 0.01043 0.01036 2.64513 R2 2.79495 0.00130 0.00000 -0.00081 -0.00088 2.79407 R3 4.40965 0.00078 0.00000 -0.03200 -0.03197 4.37768 R4 2.04236 -0.00092 0.00000 -0.00086 -0.00086 2.04150 R5 2.76513 0.00767 0.00000 0.03764 0.03748 2.80261 R6 4.26766 -0.00046 0.00000 0.00316 0.00239 4.27005 R7 2.04576 -0.00076 0.00000 -0.00412 -0.00403 2.04173 R8 2.64878 0.00011 0.00000 -0.00565 -0.00553 2.64324 R9 2.27169 -0.00002 0.00000 -0.00060 -0.00060 2.27109 R10 4.86758 0.00011 0.00000 -0.09693 -0.09652 4.77106 R11 2.65579 -0.00038 0.00000 -0.00644 -0.00632 2.64946 R12 2.27232 -0.00038 0.00000 -0.00047 -0.00047 2.27186 R13 2.65843 -0.00123 0.00000 -0.01009 -0.01005 2.64838 R14 2.62508 0.00227 0.00000 0.00731 0.00738 2.63246 R15 2.05486 -0.00001 0.00000 0.00027 0.00027 2.05513 R16 2.62797 -0.00075 0.00000 0.00139 0.00136 2.62933 R17 2.05565 0.00010 0.00000 -0.00007 -0.00007 2.05558 R18 2.85900 -0.00037 0.00000 0.00175 0.00176 2.86075 R19 2.05429 0.00020 0.00000 0.00046 0.00046 2.05475 R20 2.87183 -0.00085 0.00000 -0.00812 -0.00801 2.86382 R21 4.85972 -0.00053 0.00000 -0.02582 -0.02572 4.83401 R22 2.05529 -0.00009 0.00000 -0.00001 -0.00001 2.05528 R23 2.94346 -0.00026 0.00000 -0.00128 -0.00140 2.94206 R24 2.07481 -0.00231 0.00000 -0.01017 -0.00991 2.06490 R25 2.07544 -0.00025 0.00000 -0.00104 -0.00104 2.07439 R26 2.06612 -0.00008 0.00000 -0.00005 -0.00005 2.06608 R27 2.07415 0.00032 0.00000 0.00104 0.00104 2.07519 A1 1.86085 0.00067 0.00000 0.01107 0.01101 1.87186 A2 1.85182 -0.00037 0.00000 0.00935 0.00924 1.86107 A3 2.21885 -0.00051 0.00000 -0.00861 -0.00880 2.21005 A4 1.75308 0.00082 0.00000 -0.01322 -0.01333 1.73974 A5 2.09444 -0.00028 0.00000 -0.00906 -0.00888 2.08557 A6 1.56070 -0.00017 0.00000 0.01364 0.01386 1.57456 A7 1.89225 -0.00226 0.00000 -0.02039 -0.02036 1.87188 A8 1.88301 -0.00023 0.00000 -0.01223 -0.01228 1.87073 A9 2.17183 0.00101 0.00000 0.02372 0.02352 2.19536 A10 1.72190 -0.00056 0.00000 -0.00193 -0.00255 1.71935 A11 2.06027 0.00169 0.00000 0.01478 0.01458 2.07485 A12 1.64066 0.00014 0.00000 -0.01490 -0.01445 1.62620 A13 1.87810 0.00028 0.00000 0.00635 0.00608 1.88418 A14 2.28007 -0.00032 0.00000 -0.00364 -0.00374 2.27633 A15 1.59996 -0.00094 0.00000 0.01225 0.01154 1.61149 A16 2.12444 0.00005 0.00000 -0.00233 -0.00203 2.12242 A17 1.38376 0.00133 0.00000 0.04526 0.04550 1.42926 A18 1.66535 0.00017 0.00000 -0.03703 -0.03680 1.62855 A19 1.89765 -0.00003 0.00000 0.00253 0.00253 1.90018 A20 1.88492 0.00140 0.00000 0.00289 0.00259 1.88751 A21 2.27899 -0.00022 0.00000 -0.00013 0.00001 2.27899 A22 2.11926 -0.00119 0.00000 -0.00280 -0.00267 2.11658 A23 2.05964 0.00097 0.00000 0.00467 0.00470 2.06434 A24 2.09012 -0.00045 0.00000 0.00033 0.00029 2.09042 A25 2.10252 -0.00046 0.00000 -0.00402 -0.00405 2.09848 A26 2.08320 -0.00106 0.00000 -0.00876 -0.00882 2.07437 A27 2.08266 0.00056 0.00000 0.00497 0.00497 2.08763 A28 2.09261 0.00051 0.00000 0.00310 0.00314 2.09575 A29 1.65343 0.00044 0.00000 -0.00572 -0.00585 1.64758 A30 1.70332 -0.00028 0.00000 0.01855 0.01838 1.72170 A31 1.72588 -0.00005 0.00000 0.00127 0.00155 1.72743 A32 2.08565 0.00035 0.00000 -0.00173 -0.00168 2.08398 A33 2.08545 -0.00021 0.00000 0.00009 0.00008 2.08553 A34 2.03431 -0.00019 0.00000 -0.00410 -0.00424 2.03007 A35 1.65838 -0.00080 0.00000 -0.00169 -0.00157 1.65681 A36 1.74277 0.00115 0.00000 0.00446 0.00431 1.74708 A37 1.71878 -0.00035 0.00000 -0.00491 -0.00507 1.71371 A38 2.07567 -0.00026 0.00000 0.00480 0.00470 2.08037 A39 1.48063 -0.00057 0.00000 0.01214 0.01244 1.49306 A40 2.09529 0.00039 0.00000 -0.00590 -0.00593 2.08936 A41 2.17277 0.00102 0.00000 0.00393 0.00326 2.17604 A42 2.01848 -0.00011 0.00000 0.00205 0.00225 2.02073 A43 1.46807 -0.00030 0.00000 -0.02128 -0.02125 1.44683 A44 1.98359 -0.00102 0.00000 -0.00854 -0.00842 1.97516 A45 1.95869 0.00009 0.00000 -0.01993 -0.01952 1.93917 A46 1.83678 0.00082 0.00000 0.01518 0.01498 1.85175 A47 1.92415 0.00060 0.00000 0.01767 0.01690 1.94105 A48 1.90847 -0.00014 0.00000 -0.00176 -0.00156 1.90691 A49 1.84427 -0.00031 0.00000 -0.00212 -0.00178 1.84249 A50 1.95983 0.00102 0.00000 0.00415 0.00398 1.96381 A51 1.92848 -0.00018 0.00000 0.00311 0.00319 1.93167 A52 1.86683 -0.00031 0.00000 -0.00419 -0.00416 1.86267 A53 1.95010 -0.00057 0.00000 -0.00102 -0.00114 1.94896 A54 1.91220 -0.00018 0.00000 -0.00228 -0.00207 1.91013 A55 1.84061 0.00016 0.00000 -0.00030 -0.00033 1.84029 A56 1.06756 -0.00002 0.00000 0.01289 0.01248 1.08005 A57 1.83183 0.00150 0.00000 0.03261 0.03177 1.86360 D1 0.06170 -0.00109 0.00000 -0.03406 -0.03403 0.02768 D2 -1.78684 0.00063 0.00000 -0.01772 -0.01749 -1.80433 D3 2.61010 0.00006 0.00000 -0.00107 -0.00085 2.60925 D4 1.91948 -0.00006 0.00000 -0.04077 -0.04086 1.87863 D5 0.07093 0.00166 0.00000 -0.02443 -0.02432 0.04661 D6 -1.81531 0.00109 0.00000 -0.00777 -0.00768 -1.82299 D7 -2.58605 -0.00082 0.00000 -0.01868 -0.01876 -2.60482 D8 1.84858 0.00090 0.00000 -0.00235 -0.00223 1.84636 D9 -0.03766 0.00033 0.00000 0.01431 0.01442 -0.02324 D10 0.02473 0.00084 0.00000 0.02634 0.02677 0.05150 D11 -3.12381 0.00006 0.00000 0.01873 0.01875 -3.10506 D12 -1.90291 0.00071 0.00000 0.01787 0.01858 -1.88433 D13 1.23173 -0.00006 0.00000 0.01026 0.01056 1.24229 D14 2.71475 0.00048 0.00000 0.01186 0.01226 2.72701 D15 -0.43379 -0.00029 0.00000 0.00425 0.00424 -0.42955 D16 0.94183 -0.00037 0.00000 0.03049 0.03051 0.97234 D17 -1.16357 -0.00077 0.00000 0.03018 0.03022 -1.13336 D18 3.05115 -0.00050 0.00000 0.02950 0.02954 3.08069 D19 2.87651 0.00055 0.00000 0.04037 0.04016 2.91667 D20 0.77110 0.00015 0.00000 0.04005 0.03987 0.81097 D21 -1.29736 0.00043 0.00000 0.03937 0.03919 -1.25817 D22 -1.30461 0.00031 0.00000 0.03267 0.03259 -1.27201 D23 2.87317 -0.00009 0.00000 0.03236 0.03230 2.90547 D24 0.80471 0.00019 0.00000 0.03168 0.03162 0.83633 D25 -0.12730 0.00086 0.00000 0.02942 0.02937 -0.09793 D26 3.05123 0.00042 0.00000 0.01726 0.01727 3.06850 D27 -1.51109 -0.00023 0.00000 -0.02178 -0.02200 -1.53309 D28 1.83133 -0.00031 0.00000 0.00908 0.00905 1.84038 D29 -1.27332 -0.00075 0.00000 -0.00308 -0.00305 -1.27638 D30 -2.71924 -0.00005 0.00000 -0.00571 -0.00574 -2.72499 D31 0.45929 -0.00050 0.00000 -0.01786 -0.01785 0.44144 D32 2.18015 -0.00115 0.00000 -0.05691 -0.05712 2.12304 D33 -1.08353 -0.00079 0.00000 0.02271 0.02253 -1.06100 D34 1.02022 -0.00103 0.00000 0.02815 0.02788 1.04810 D35 3.08043 -0.00095 0.00000 0.03011 0.02995 3.11037 D36 -3.04950 0.00198 0.00000 0.04944 0.04926 -3.00023 D37 -0.94575 0.00174 0.00000 0.05489 0.05461 -0.89113 D38 1.11446 0.00182 0.00000 0.05685 0.05668 1.17114 D39 1.15379 0.00031 0.00000 0.03780 0.03776 1.19155 D40 -3.02564 0.00006 0.00000 0.04324 0.04311 -2.98253 D41 -0.96543 0.00015 0.00000 0.04521 0.04518 -0.92026 D42 2.00570 0.00021 0.00000 -0.01795 -0.01820 1.98750 D43 -1.78057 0.00025 0.00000 0.00782 0.00854 -1.77203 D44 0.14244 -0.00024 0.00000 -0.01100 -0.01116 0.13128 D45 -3.03210 0.00015 0.00000 -0.00021 -0.00040 -3.03251 D46 1.68430 -0.00087 0.00000 0.01544 0.01480 1.69911 D47 -0.03760 0.00140 0.00000 0.06308 0.06357 0.02597 D48 -1.91567 0.00098 0.00000 0.06026 0.06002 -1.85565 D49 2.25036 0.00096 0.00000 0.05675 0.05718 2.30753 D50 -0.10519 -0.00047 0.00000 -0.00928 -0.00929 -0.11448 D51 3.04259 0.00021 0.00000 -0.00252 -0.00218 3.04041 D52 0.02364 0.00015 0.00000 -0.00274 -0.00270 0.02093 D53 -2.88076 0.00000 0.00000 0.00012 0.00022 -2.88053 D54 2.90208 0.00033 0.00000 0.00072 0.00068 2.90275 D55 -0.00232 0.00018 0.00000 0.00358 0.00360 0.00129 D56 1.18819 0.00060 0.00000 0.00338 0.00334 1.19154 D57 -0.62992 -0.00020 0.00000 -0.00191 -0.00184 -0.63176 D58 1.58396 0.00056 0.00000 0.01173 0.01141 1.59536 D59 2.98265 -0.00021 0.00000 -0.00474 -0.00485 2.97780 D60 -1.68830 0.00041 0.00000 -0.00080 -0.00074 -1.68904 D61 2.77677 -0.00039 0.00000 -0.00609 -0.00592 2.77084 D62 -1.29254 0.00038 0.00000 0.00755 0.00732 -1.28522 D63 0.10615 -0.00040 0.00000 -0.00892 -0.00893 0.09722 D64 -1.16786 -0.00020 0.00000 -0.00855 -0.00826 -1.17612 D65 0.60347 -0.00019 0.00000 0.00935 0.00935 0.61283 D66 -2.96549 -0.00036 0.00000 -0.00662 -0.00659 -2.97208 D67 1.73516 -0.00004 0.00000 -0.01118 -0.01096 1.72420 D68 -2.77669 -0.00003 0.00000 0.00671 0.00666 -2.77003 D69 -0.06247 -0.00019 0.00000 -0.00925 -0.00929 -0.07176 D70 1.16390 -0.00004 0.00000 -0.01458 -0.01497 1.14893 D71 -1.02616 0.00007 0.00000 -0.01875 -0.01895 -1.04510 D72 -3.02105 0.00014 0.00000 -0.01766 -0.01788 -3.03893 D73 -0.57884 -0.00047 0.00000 -0.01855 -0.01869 -0.59753 D74 -2.76889 -0.00036 0.00000 -0.02272 -0.02267 -2.79156 D75 1.51940 -0.00029 0.00000 -0.02164 -0.02160 1.49780 D76 2.97793 -0.00030 0.00000 -0.00403 -0.00425 2.97368 D77 0.78787 -0.00019 0.00000 -0.00819 -0.00823 0.77965 D78 -1.20702 -0.00012 0.00000 -0.00711 -0.00716 -1.21418 D79 -1.18084 -0.00011 0.00000 -0.01024 -0.01036 -1.19120 D80 1.01735 -0.00006 0.00000 -0.00979 -0.01030 1.00705 D81 3.01467 0.00009 0.00000 -0.01327 -0.01350 3.00117 D82 0.58869 -0.00045 0.00000 -0.00818 -0.00824 0.58044 D83 2.78688 -0.00039 0.00000 -0.00774 -0.00818 2.77870 D84 -1.49899 -0.00025 0.00000 -0.01122 -0.01138 -1.51036 D85 -1.23982 -0.00017 0.00000 -0.03257 -0.03269 -1.27252 D86 0.95837 -0.00011 0.00000 -0.03213 -0.03264 0.92574 D87 2.95569 0.00003 0.00000 -0.03561 -0.03583 2.91986 D88 -3.00372 -0.00030 0.00000 -0.00762 -0.00754 -3.01127 D89 -0.80553 -0.00025 0.00000 -0.00717 -0.00748 -0.81301 D90 1.19179 -0.00010 0.00000 -0.01065 -0.01068 1.18111 D91 -1.98728 0.00058 0.00000 0.03571 0.03554 -1.95174 D92 0.13874 0.00015 0.00000 0.05211 0.05204 0.19077 D93 2.18433 0.00003 0.00000 0.04027 0.04034 2.22467 D94 0.00203 0.00001 0.00000 0.01459 0.01463 0.01666 D95 2.18022 0.00013 0.00000 0.02113 0.02107 2.20129 D96 -2.06970 -0.00012 0.00000 0.01873 0.01871 -2.05100 D97 -2.21433 0.00020 0.00000 0.03363 0.03374 -2.18059 D98 -0.03614 0.00031 0.00000 0.04017 0.04018 0.00404 D99 1.99712 0.00006 0.00000 0.03777 0.03782 2.03494 D100 2.04846 0.00032 0.00000 0.02717 0.02713 2.07560 D101 -2.05653 0.00043 0.00000 0.03370 0.03357 -2.02296 D102 -0.02327 0.00018 0.00000 0.03131 0.03121 0.00794 D103 -0.69004 -0.00008 0.00000 -0.02726 -0.02785 -0.71789 D104 1.54011 -0.00088 0.00000 -0.04008 -0.04094 1.49918 D105 -2.68276 -0.00092 0.00000 -0.03427 -0.03503 -2.71780 Item Value Threshold Converged? Maximum Force 0.007673 0.000015 NO RMS Force 0.000880 0.000010 NO Maximum Displacement 0.128071 0.000060 NO RMS Displacement 0.025480 0.000040 NO Predicted change in Energy=-7.719119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617542 0.773964 0.180422 2 6 0 -1.642252 -0.087610 0.589001 3 6 0 -1.000643 -1.325166 1.095267 4 8 0 0.374352 -1.225865 0.858596 5 6 0 0.662352 0.064916 0.393141 6 8 0 -1.483186 -2.300796 1.604821 7 8 0 1.795295 0.426411 0.216846 8 6 0 -2.986667 0.294937 -1.784488 9 6 0 -1.998687 1.193286 -2.209883 10 6 0 -0.663808 0.807933 -2.135436 11 6 0 -2.583341 -0.939464 -1.280368 12 6 0 -1.381247 -1.630659 -1.891818 13 6 0 -0.291953 -0.636981 -2.391708 14 1 0 -0.637071 1.853913 0.200723 15 1 0 -2.593649 0.213820 1.002925 16 1 0 -3.311999 -1.591239 -0.803779 17 1 0 -4.003085 0.646601 -1.623405 18 1 0 -2.256381 2.237153 -2.374709 19 1 0 0.116571 1.544715 -2.309890 20 1 0 0.688578 -0.864768 -1.965068 21 1 0 -0.170254 -0.744084 -3.477818 22 1 0 -0.958839 -2.367201 -1.204019 23 1 0 -1.762924 -2.208110 -2.743796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399742 0.000000 3 C 2.321649 1.483075 0.000000 4 O 2.333043 2.331309 1.398745 0.000000 5 C 1.478556 2.317936 2.278346 1.402036 0.000000 6 O 3.497485 2.440365 1.201810 2.272175 3.415859 7 O 2.438012 3.495633 3.414222 2.271769 1.202215 8 C 3.114979 2.754496 3.855128 4.538192 4.255622 9 C 2.792302 3.098628 4.273490 4.571562 3.889741 10 C 2.316569 3.030166 3.886002 3.765413 2.950335 11 C 2.988998 2.259612 2.880511 3.661303 3.787339 12 C 3.264909 2.933187 3.026692 3.287972 3.503185 13 C 2.951716 3.318094 3.624202 3.369751 3.026342 14 H 1.080317 2.220509 3.322489 3.307689 2.219467 15 H 2.212526 1.080439 2.216906 3.301902 3.315954 16 H 3.717920 2.643632 3.003254 4.060317 4.468884 17 H 3.838217 3.317731 4.504853 5.369210 5.115771 18 H 3.369779 3.816446 5.129106 5.419180 4.571500 19 H 2.708253 3.763179 4.591240 4.216855 3.129547 20 H 2.999086 3.544011 3.525774 2.863949 2.534985 21 H 3.985882 4.374558 4.684048 4.396952 4.041291 22 H 3.449649 2.979683 2.524738 2.708215 3.330822 23 H 4.330787 3.952040 4.012365 4.302323 4.570447 6 7 8 9 10 6 O 0.000000 7 O 4.484704 0.000000 8 C 4.526113 5.185537 0.000000 9 C 5.198685 4.568525 1.401463 0.000000 10 C 4.932048 3.424322 2.404580 1.391381 0.000000 11 C 3.374594 4.824906 1.393038 2.398842 2.732973 12 C 3.561736 4.332254 2.509345 2.908103 2.553585 13 C 4.489941 3.505990 2.915248 2.509160 1.513845 14 H 4.466431 2.820360 3.448489 2.846305 2.559771 15 H 2.814018 4.463849 2.816152 3.411081 3.731831 16 H 3.106346 5.585431 2.150649 3.384597 3.813430 17 H 5.045640 6.087382 1.087529 2.158803 3.382155 18 H 6.085020 5.139166 2.157286 1.087764 2.153186 19 H 5.715955 3.233128 3.386456 2.146584 1.087325 20 H 4.418466 2.766354 3.858102 3.393658 2.157754 21 H 5.475432 4.345571 3.446609 2.950293 2.110531 22 H 2.858134 4.172335 3.396470 3.843191 3.322056 23 H 4.358591 5.326071 2.946704 3.451108 3.267212 11 12 13 14 15 11 C 0.000000 12 C 1.515470 0.000000 13 C 2.564573 1.556871 0.000000 14 H 3.712756 4.132163 3.611698 0.000000 15 H 2.558046 3.640269 4.188700 2.676123 0.000000 16 H 1.087607 2.216571 3.542994 4.475862 2.653006 17 H 2.156142 3.483100 4.001296 4.014362 3.011880 18 H 3.375705 3.994873 3.481367 3.066250 3.951713 19 H 3.810589 3.535710 2.221123 2.639462 4.482335 20 H 3.343627 2.208195 1.093320 3.720111 4.554706 21 H 3.269548 2.183555 1.098142 4.527601 5.183385 22 H 2.164086 1.092699 2.202046 4.460341 3.768935 23 H 2.103371 1.097723 2.180864 5.141768 4.538036 16 17 18 19 20 16 H 0.000000 17 H 2.481393 0.000000 18 H 4.270683 2.478969 0.000000 19 H 4.884432 4.271936 2.472766 0.000000 20 H 4.228589 4.940917 4.296801 2.500341 0.000000 21 H 4.211735 4.479223 3.802177 2.585523 1.743723 22 H 2.509914 4.304221 4.924856 4.205062 2.355946 23 H 2.558091 3.797758 4.487771 4.219535 2.901869 21 22 23 21 H 0.000000 22 H 2.902849 0.000000 23 H 2.284460 1.744356 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395749 -0.682777 -1.133261 2 6 0 0.428677 0.716137 -1.098141 3 6 0 1.524645 1.107336 -0.178724 4 8 0 2.031058 -0.056799 0.408493 5 6 0 1.442261 -1.169318 -0.209023 6 8 0 1.956508 2.193304 0.101481 7 8 0 1.794838 -2.288230 0.053741 8 6 0 -2.289311 0.825192 -0.664674 9 6 0 -2.365530 -0.572523 -0.733092 10 6 0 -1.493010 -1.331218 0.040880 11 6 0 -1.321470 1.393751 0.160298 12 6 0 -0.981080 0.719331 1.474049 13 6 0 -1.090753 -0.832449 1.412429 14 1 0 0.094061 -1.299631 -1.967263 15 1 0 0.173179 1.374822 -1.915578 16 1 0 -1.137905 2.464880 0.116975 17 1 0 -2.795862 1.430882 -1.412515 18 1 0 -2.930650 -1.041357 -1.535630 19 1 0 -1.431577 -2.405017 -0.118667 20 1 0 -0.167703 -1.315833 1.743591 21 1 0 -1.865976 -1.172167 2.112097 22 1 0 0.002084 1.032253 1.833855 23 1 0 -1.699940 1.104190 2.208976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958624 0.8587325 0.6616191 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3754806314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.012877 -0.000934 -0.006406 Ang= 1.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679198049 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000352525 -0.001346057 -0.000896526 2 6 0.001046510 -0.000270326 0.000571716 3 6 0.000395850 0.001113553 -0.000714754 4 8 -0.000319599 -0.000116335 -0.000030544 5 6 -0.000014741 0.000664533 0.000790244 6 8 -0.000153616 0.000060731 -0.000037423 7 8 0.000117092 0.000146044 -0.000233558 8 6 -0.000111786 -0.000364299 0.000491926 9 6 0.000594006 0.001101696 -0.001135693 10 6 -0.000610346 -0.000026545 0.000288904 11 6 -0.000123781 -0.000272576 0.000988730 12 6 0.000067943 -0.000307677 -0.000599157 13 6 -0.000155959 0.000892388 0.000504788 14 1 -0.000048476 -0.000306668 0.000091851 15 1 -0.000613102 -0.000404434 -0.000624629 16 1 -0.000150474 0.000227908 -0.000010798 17 1 -0.000053004 -0.000041441 -0.000069020 18 1 0.000013918 0.000049088 0.000029457 19 1 0.000201084 -0.000040398 0.000261610 20 1 0.000161399 -0.000000358 0.000025398 21 1 -0.000219584 0.000149586 0.000015598 22 1 -0.000624176 -0.000647319 0.000290023 23 1 0.000248317 -0.000261093 0.000001856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346057 RMS 0.000483009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940021 RMS 0.000197868 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02030 -0.00072 0.00298 0.00574 0.00806 Eigenvalues --- 0.01165 0.01283 0.01337 0.01463 0.01675 Eigenvalues --- 0.01747 0.01847 0.02015 0.02325 0.02550 Eigenvalues --- 0.02953 0.03306 0.03429 0.03783 0.03904 Eigenvalues --- 0.04161 0.04441 0.04652 0.04906 0.05215 Eigenvalues --- 0.05897 0.06243 0.07188 0.08155 0.08711 Eigenvalues --- 0.09417 0.09865 0.10676 0.11068 0.11271 Eigenvalues --- 0.12565 0.13404 0.15109 0.16446 0.17846 Eigenvalues --- 0.18602 0.20498 0.22414 0.23343 0.25677 Eigenvalues --- 0.26677 0.28927 0.30204 0.30936 0.32201 Eigenvalues --- 0.33152 0.33191 0.33532 0.34385 0.35009 Eigenvalues --- 0.35224 0.35491 0.36176 0.36320 0.37386 Eigenvalues --- 0.41446 0.92628 0.937591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D6 1 0.52085 0.44868 0.19843 -0.15829 0.15551 D57 D8 D3 D82 D14 1 0.14632 -0.14571 0.14533 -0.13854 0.13331 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06912 -0.07559 -0.00013 -0.02030 2 R2 0.01474 -0.00986 -0.00078 -0.00072 3 R3 -0.29346 0.52085 0.00046 0.00298 4 R4 0.00581 -0.01219 0.00037 0.00574 5 R5 0.00744 0.01799 -0.00005 0.00806 6 R6 -0.27810 0.44868 -0.00006 0.01165 7 R7 0.01258 -0.01105 -0.00004 0.01283 8 R8 0.00248 -0.00555 -0.00013 0.01337 9 R9 -0.00116 -0.00055 0.00002 0.01463 10 R10 0.24943 0.11287 -0.00013 0.01675 11 R11 0.00158 0.00135 -0.00026 0.01747 12 R12 -0.00127 0.00072 0.00010 0.01847 13 R13 -0.05124 0.10419 0.00002 0.02015 14 R14 0.06187 -0.06326 0.00001 0.02325 15 R15 -0.00046 -0.00020 -0.00043 0.02550 16 R16 0.05911 -0.08099 -0.00036 0.02953 17 R17 -0.00052 -0.00050 0.00017 0.03306 18 R18 0.04670 -0.00930 -0.00002 0.03429 19 R19 0.00224 0.00160 -0.00019 0.03783 20 R20 0.02343 -0.03818 -0.00017 0.03904 21 R21 0.02232 0.19843 -0.00006 0.04161 22 R22 0.00217 0.00195 -0.00069 0.04441 23 R23 0.00123 0.00571 0.00016 0.04652 24 R24 0.00455 0.00201 0.00005 0.04906 25 R25 -0.00138 -0.00077 -0.00038 0.05215 26 R26 0.00073 0.00099 0.00034 0.05897 27 R27 -0.00269 0.00427 0.00023 0.06243 28 A1 -0.00928 0.02550 0.00015 0.07188 29 A2 0.01593 -0.02317 -0.00006 0.08155 30 A3 -0.05965 0.02261 0.00025 0.08711 31 A4 0.01855 0.00843 0.00018 0.09417 32 A5 -0.01963 0.02724 -0.00034 0.09865 33 A6 0.13050 -0.12190 -0.00053 0.10676 34 A7 -0.01096 -0.00696 0.00016 0.11068 35 A8 -0.01124 -0.00367 0.00028 0.11271 36 A9 -0.05803 0.04626 0.00059 0.12565 37 A10 0.01855 -0.00739 0.00002 0.13404 38 A11 -0.02384 0.03537 -0.00135 0.15109 39 A12 0.14913 -0.11284 0.00043 0.16446 40 A13 0.00753 0.00318 -0.00031 0.17846 41 A14 -0.00575 -0.00359 -0.00037 0.18602 42 A15 -0.02041 -0.00819 0.00032 0.20498 43 A16 -0.00177 0.00036 0.00030 0.22414 44 A17 0.01498 0.00546 -0.00006 0.23343 45 A18 0.00726 0.00179 0.00020 0.25677 46 A19 0.01169 -0.01308 0.00019 0.26677 47 A20 0.00313 -0.00633 -0.00071 0.28927 48 A21 -0.00346 0.00189 0.00002 0.30204 49 A22 0.00031 0.00416 -0.00044 0.30936 50 A23 -0.01420 0.02355 -0.00041 0.32201 51 A24 0.02687 -0.01753 0.00026 0.33152 52 A25 0.00708 0.00175 -0.00007 0.33191 53 A26 -0.02129 0.00496 0.00014 0.33532 54 A27 0.01709 -0.01487 -0.00014 0.34385 55 A28 0.00736 0.01049 -0.00018 0.35009 56 A29 0.04761 -0.01625 -0.00028 0.35224 57 A30 0.09381 -0.08644 0.00032 0.35491 58 A31 0.03281 -0.01597 -0.00014 0.36176 59 A32 -0.04785 0.03336 0.00051 0.36320 60 A33 -0.01282 0.01226 -0.00024 0.37386 61 A34 -0.01452 0.00550 0.00014 0.41446 62 A35 0.01965 -0.03129 -0.00018 0.92628 63 A36 0.11013 -0.07520 0.00007 0.93759 64 A37 0.03047 -0.01120 0.000001000.00000 65 A38 -0.03983 0.03390 0.000001000.00000 66 A39 0.01406 -0.02982 0.000001000.00000 67 A40 -0.01692 -0.00913 0.000001000.00000 68 A41 0.10882 -0.09259 0.000001000.00000 69 A42 -0.01545 0.02808 0.000001000.00000 70 A43 0.03254 0.00153 0.000001000.00000 71 A44 -0.01245 0.02717 0.000001000.00000 72 A45 -0.00169 0.03518 0.000001000.00000 73 A46 0.01046 -0.03601 0.000001000.00000 74 A47 -0.01419 -0.00876 0.000001000.00000 75 A48 0.01985 -0.00781 0.000001000.00000 76 A49 0.00093 -0.01506 0.000001000.00000 77 A50 -0.02724 0.01573 0.000001000.00000 78 A51 -0.02274 0.01043 0.000001000.00000 79 A52 0.04892 -0.01397 0.000001000.00000 80 A53 -0.00692 -0.00927 0.000001000.00000 81 A54 0.00712 0.00195 0.000001000.00000 82 A55 0.00636 -0.00671 0.000001000.00000 83 A56 -0.14600 0.13154 0.000001000.00000 84 A57 -0.08690 0.05199 0.000001000.00000 85 D1 -0.00650 0.00276 0.000001000.00000 86 D2 -0.01835 0.01534 0.000001000.00000 87 D3 -0.17818 0.14533 0.000001000.00000 88 D4 0.01710 0.01293 0.000001000.00000 89 D5 0.00525 0.02551 0.000001000.00000 90 D6 -0.15458 0.15551 0.000001000.00000 91 D7 0.17599 -0.15829 0.000001000.00000 92 D8 0.16414 -0.14571 0.000001000.00000 93 D9 0.00431 -0.01571 0.000001000.00000 94 D10 -0.00319 -0.01254 0.000001000.00000 95 D11 -0.00445 -0.03445 0.000001000.00000 96 D12 -0.02513 0.00167 0.000001000.00000 97 D13 -0.02639 -0.02024 0.000001000.00000 98 D14 -0.18438 0.13331 0.000001000.00000 99 D15 -0.18564 0.11139 0.000001000.00000 100 D16 -0.00271 -0.02315 0.000001000.00000 101 D17 0.01902 -0.03829 0.000001000.00000 102 D18 0.00106 -0.01720 0.000001000.00000 103 D19 -0.00081 0.00085 0.000001000.00000 104 D20 0.02092 -0.01429 0.000001000.00000 105 D21 0.00296 0.00680 0.000001000.00000 106 D22 0.00707 0.00521 0.000001000.00000 107 D23 0.02880 -0.00993 0.000001000.00000 108 D24 0.01084 0.01116 0.000001000.00000 109 D25 0.01388 0.00739 0.000001000.00000 110 D26 0.01349 0.00949 0.000001000.00000 111 D27 0.00472 0.00430 0.000001000.00000 112 D28 0.00587 -0.00142 0.000001000.00000 113 D29 0.00548 0.00067 0.000001000.00000 114 D30 0.18489 -0.12898 0.000001000.00000 115 D31 0.18450 -0.12689 0.000001000.00000 116 D32 0.17573 -0.13208 0.000001000.00000 117 D33 -0.01215 -0.01989 0.000001000.00000 118 D34 -0.02557 -0.00840 0.000001000.00000 119 D35 -0.00479 -0.00154 0.000001000.00000 120 D36 -0.00435 -0.00844 0.000001000.00000 121 D37 -0.01777 0.00304 0.000001000.00000 122 D38 0.00302 0.00991 0.000001000.00000 123 D39 -0.01323 -0.02043 0.000001000.00000 124 D40 -0.02665 -0.00895 0.000001000.00000 125 D41 -0.00586 -0.00208 0.000001000.00000 126 D42 0.08468 -0.07889 0.000001000.00000 127 D43 -0.10302 0.06735 0.000001000.00000 128 D44 -0.01429 -0.01662 0.000001000.00000 129 D45 -0.01402 -0.01856 0.000001000.00000 130 D46 -0.03216 -0.02399 0.000001000.00000 131 D47 0.00198 -0.03365 0.000001000.00000 132 D48 -0.00837 -0.03797 0.000001000.00000 133 D49 -0.00533 -0.03799 0.000001000.00000 134 D50 0.01110 0.01858 0.000001000.00000 135 D51 0.01225 0.03806 0.000001000.00000 136 D52 -0.06617 -0.01972 0.000001000.00000 137 D53 -0.08185 -0.02389 0.000001000.00000 138 D54 0.01878 0.01368 0.000001000.00000 139 D55 0.00309 0.00951 0.000001000.00000 140 D56 0.02800 0.04757 0.000001000.00000 141 D57 -0.10323 0.14632 0.000001000.00000 142 D58 0.02240 0.02790 0.000001000.00000 143 D59 0.07192 0.01365 0.000001000.00000 144 D60 -0.06038 0.01696 0.000001000.00000 145 D61 -0.19161 0.11571 0.000001000.00000 146 D62 -0.06597 -0.00271 0.000001000.00000 147 D63 -0.01645 -0.01697 0.000001000.00000 148 D64 0.06487 -0.00282 0.000001000.00000 149 D65 0.19278 -0.10644 0.000001000.00000 150 D66 0.00077 0.02300 0.000001000.00000 151 D67 0.08197 -0.00220 0.000001000.00000 152 D68 0.20988 -0.10583 0.000001000.00000 153 D69 0.01787 0.02361 0.000001000.00000 154 D70 -0.03925 0.03302 0.000001000.00000 155 D71 0.00848 0.02515 0.000001000.00000 156 D72 -0.01454 0.03553 0.000001000.00000 157 D73 -0.13927 0.09544 0.000001000.00000 158 D74 -0.09154 0.08757 0.000001000.00000 159 D75 -0.11456 0.09795 0.000001000.00000 160 D76 0.04602 -0.03138 0.000001000.00000 161 D77 0.09375 -0.03925 0.000001000.00000 162 D78 0.07073 -0.02887 0.000001000.00000 163 D79 0.05966 -0.06594 0.000001000.00000 164 D80 0.02945 -0.02787 0.000001000.00000 165 D81 0.03551 -0.04830 0.000001000.00000 166 D82 0.13793 -0.13854 0.000001000.00000 167 D83 0.10772 -0.10047 0.000001000.00000 168 D84 0.11378 -0.12090 0.000001000.00000 169 D85 0.06761 -0.05289 0.000001000.00000 170 D86 0.03740 -0.01483 0.000001000.00000 171 D87 0.04346 -0.03526 0.000001000.00000 172 D88 -0.03059 -0.02076 0.000001000.00000 173 D89 -0.06080 0.01730 0.000001000.00000 174 D90 -0.05474 -0.00313 0.000001000.00000 175 D91 -0.02013 -0.00780 0.000001000.00000 176 D92 -0.02133 -0.02055 0.000001000.00000 177 D93 0.00519 -0.00392 0.000001000.00000 178 D94 -0.01914 0.01680 0.000001000.00000 179 D95 -0.07609 0.03565 0.000001000.00000 180 D96 -0.06797 0.02313 0.000001000.00000 181 D97 0.00443 -0.04481 0.000001000.00000 182 D98 -0.05253 -0.02596 0.000001000.00000 183 D99 -0.04441 -0.03848 0.000001000.00000 184 D100 -0.00047 -0.01665 0.000001000.00000 185 D101 -0.05743 0.00220 0.000001000.00000 186 D102 -0.04931 -0.01031 0.000001000.00000 187 D103 0.06727 -0.04383 0.000001000.00000 188 D104 0.03846 0.01269 0.000001000.00000 189 D105 0.05527 -0.01017 0.000001000.00000 RFO step: Lambda0=8.670280799D-07 Lambda=-1.26189575D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.05967361 RMS(Int)= 0.00207370 Iteration 2 RMS(Cart)= 0.00225974 RMS(Int)= 0.00086551 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00086551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64513 -0.00021 0.00000 -0.02534 -0.02567 2.61946 R2 2.79407 -0.00038 0.00000 -0.00594 -0.00598 2.78808 R3 4.37768 -0.00027 0.00000 -0.05805 -0.05697 4.32071 R4 2.04150 -0.00030 0.00000 -0.00220 -0.00220 2.03930 R5 2.80261 -0.00094 0.00000 -0.05166 -0.05225 2.75036 R6 4.27005 -0.00017 0.00000 0.07181 0.06981 4.33985 R7 2.04173 0.00037 0.00000 -0.00116 0.00069 2.04242 R8 2.64324 -0.00017 0.00000 0.01059 0.01085 2.65409 R9 2.27109 -0.00001 0.00000 0.00270 0.00270 2.27379 R10 4.77106 -0.00005 0.00000 -0.10406 -0.10344 4.66763 R11 2.64946 0.00002 0.00000 0.00057 0.00104 2.65051 R12 2.27186 0.00019 0.00000 -0.00006 -0.00006 2.27179 R13 2.64838 0.00082 0.00000 0.02375 0.02357 2.67195 R14 2.63246 0.00030 0.00000 -0.00614 -0.00625 2.62621 R15 2.05513 0.00002 0.00000 0.00044 0.00044 2.05557 R16 2.62933 -0.00019 0.00000 -0.00882 -0.00888 2.62045 R17 2.05558 0.00004 0.00000 -0.00041 -0.00041 2.05516 R18 2.86075 -0.00033 0.00000 0.01103 0.01134 2.87209 R19 2.05475 0.00007 0.00000 0.00018 0.00018 2.05493 R20 2.86382 0.00017 0.00000 -0.00184 -0.00189 2.86194 R21 4.83401 -0.00037 0.00000 -0.09407 -0.09470 4.73930 R22 2.05528 -0.00004 0.00000 -0.00033 -0.00033 2.05495 R23 2.94206 0.00047 0.00000 0.01571 0.01575 2.95781 R24 2.06490 0.00020 0.00000 0.01517 0.01565 2.08055 R25 2.07439 0.00005 0.00000 0.00014 0.00014 2.07454 R26 2.06608 0.00016 0.00000 0.00143 0.00143 2.06751 R27 2.07519 -0.00006 0.00000 -0.00049 -0.00049 2.07469 A1 1.87186 0.00017 0.00000 0.01190 0.01130 1.88316 A2 1.86107 0.00008 0.00000 0.01970 0.01763 1.87870 A3 2.21005 -0.00006 0.00000 -0.02170 -0.02225 2.18779 A4 1.73974 0.00035 0.00000 0.00944 0.00976 1.74950 A5 2.08557 -0.00019 0.00000 -0.01998 -0.02046 2.06511 A6 1.57456 -0.00023 0.00000 0.02629 0.02787 1.60243 A7 1.87188 -0.00005 0.00000 0.00516 0.00512 1.87701 A8 1.87073 0.00010 0.00000 -0.00430 -0.00625 1.86448 A9 2.19536 0.00008 0.00000 0.02782 0.02662 2.22198 A10 1.71935 0.00008 0.00000 0.05289 0.05214 1.77149 A11 2.07485 0.00001 0.00000 -0.00483 -0.00467 2.07018 A12 1.62620 -0.00022 0.00000 -0.08809 -0.08614 1.54006 A13 1.88418 0.00022 0.00000 0.00645 0.00589 1.89007 A14 2.27633 -0.00026 0.00000 -0.00217 -0.00322 2.27311 A15 1.61149 0.00020 0.00000 -0.00408 -0.00610 1.60539 A16 2.12242 0.00005 0.00000 -0.00432 -0.00272 2.11969 A17 1.42926 0.00014 0.00000 0.11048 0.11153 1.54078 A18 1.62855 -0.00019 0.00000 -0.08556 -0.08539 1.54316 A19 1.90018 -0.00012 0.00000 -0.00562 -0.00575 1.89443 A20 1.88751 -0.00022 0.00000 -0.01767 -0.01829 1.86922 A21 2.27899 -0.00008 0.00000 0.00089 0.00117 2.28016 A22 2.11658 0.00030 0.00000 0.01660 0.01685 2.13344 A23 2.06434 0.00028 0.00000 0.01635 0.01593 2.08027 A24 2.09042 -0.00014 0.00000 -0.00853 -0.00851 2.08190 A25 2.09848 -0.00013 0.00000 -0.00506 -0.00481 2.09367 A26 2.07437 -0.00047 0.00000 -0.01191 -0.01235 2.06202 A27 2.08763 0.00023 0.00000 -0.00075 -0.00068 2.08695 A28 2.09575 0.00019 0.00000 0.00762 0.00763 2.10338 A29 1.64758 0.00038 0.00000 0.01292 0.01318 1.66076 A30 1.72170 -0.00036 0.00000 0.02042 0.01925 1.74095 A31 1.72743 -0.00004 0.00000 -0.01343 -0.01249 1.71495 A32 2.08398 0.00011 0.00000 -0.01987 -0.01975 2.06423 A33 2.08553 -0.00013 0.00000 0.01085 0.01065 2.09618 A34 2.03007 0.00003 0.00000 0.00031 0.00027 2.03035 A35 1.65681 -0.00001 0.00000 0.01688 0.01611 1.67292 A36 1.74708 -0.00007 0.00000 -0.05228 -0.05219 1.69489 A37 1.71371 0.00009 0.00000 0.00397 0.00427 1.71798 A38 2.08037 -0.00001 0.00000 0.00686 0.00744 2.08780 A39 1.49306 -0.00003 0.00000 0.04798 0.04935 1.54241 A40 2.08936 -0.00007 0.00000 -0.00742 -0.00760 2.08176 A41 2.17604 0.00005 0.00000 -0.04877 -0.05209 2.12395 A42 2.02073 0.00007 0.00000 0.01423 0.01363 2.03436 A43 1.44683 -0.00003 0.00000 -0.03532 -0.03426 1.41256 A44 1.97516 -0.00049 0.00000 -0.01394 -0.01471 1.96045 A45 1.93917 -0.00004 0.00000 -0.00110 -0.00025 1.93893 A46 1.85175 0.00025 0.00000 0.00984 0.00988 1.86163 A47 1.94105 0.00032 0.00000 0.01438 0.01327 1.95432 A48 1.90691 0.00017 0.00000 -0.00203 -0.00104 1.90586 A49 1.84249 -0.00020 0.00000 -0.00702 -0.00680 1.83569 A50 1.96381 0.00051 0.00000 0.01620 0.01556 1.97937 A51 1.93167 -0.00015 0.00000 0.00549 0.00547 1.93714 A52 1.86267 -0.00026 0.00000 -0.01387 -0.01336 1.84930 A53 1.94896 -0.00017 0.00000 -0.00752 -0.00799 1.94097 A54 1.91013 -0.00009 0.00000 -0.00737 -0.00654 1.90359 A55 1.84029 0.00014 0.00000 0.00578 0.00566 1.84594 A56 1.08005 0.00009 0.00000 0.07703 0.07616 1.15621 A57 1.86360 -0.00027 0.00000 0.03245 0.03048 1.89408 D1 0.02768 -0.00014 0.00000 -0.05766 -0.05842 -0.03075 D2 -1.80433 -0.00025 0.00000 -0.11735 -0.11666 -1.92099 D3 2.60925 -0.00009 0.00000 -0.01012 -0.00912 2.60013 D4 1.87863 0.00035 0.00000 -0.03426 -0.03523 1.84339 D5 0.04661 0.00024 0.00000 -0.09395 -0.09346 -0.04685 D6 -1.82299 0.00040 0.00000 0.01328 0.01407 -1.80892 D7 -2.60482 0.00008 0.00000 0.00684 0.00536 -2.59945 D8 1.84636 -0.00003 0.00000 -0.05284 -0.05287 1.79349 D9 -0.02324 0.00013 0.00000 0.05439 0.05466 0.03142 D10 0.05150 0.00016 0.00000 0.05524 0.05530 0.10680 D11 -3.10506 0.00005 0.00000 0.04137 0.04083 -3.06423 D12 -1.88433 -0.00012 0.00000 0.02643 0.02843 -1.85591 D13 1.24229 -0.00022 0.00000 0.01256 0.01395 1.25624 D14 2.72701 -0.00001 0.00000 -0.00533 -0.00480 2.72222 D15 -0.42955 -0.00011 0.00000 -0.01920 -0.01927 -0.44882 D16 0.97234 0.00003 0.00000 0.08205 0.08236 1.05470 D17 -1.13336 -0.00011 0.00000 0.09592 0.09592 -1.03743 D18 3.08069 -0.00003 0.00000 0.09372 0.09395 -3.10855 D19 2.91667 0.00037 0.00000 0.10456 0.10418 3.02086 D20 0.81097 0.00023 0.00000 0.11842 0.11775 0.92872 D21 -1.25817 0.00031 0.00000 0.11622 0.11578 -1.14239 D22 -1.27201 0.00016 0.00000 0.09039 0.09034 -1.18167 D23 2.90547 0.00003 0.00000 0.10426 0.10391 3.00938 D24 0.83633 0.00011 0.00000 0.10206 0.10194 0.93827 D25 -0.09793 0.00007 0.00000 0.04143 0.04164 -0.05629 D26 3.06850 -0.00002 0.00000 0.04344 0.04392 3.11243 D27 -1.53309 -0.00014 0.00000 -0.07337 -0.07381 -1.60690 D28 1.84038 0.00020 0.00000 0.05886 0.05760 1.89798 D29 -1.27638 0.00010 0.00000 0.06087 0.05988 -1.21649 D30 -2.72499 -0.00001 0.00000 -0.01428 -0.01410 -2.73909 D31 0.44144 -0.00011 0.00000 -0.01227 -0.01182 0.42962 D32 2.12304 -0.00022 0.00000 -0.12908 -0.12955 1.99348 D33 -1.06100 0.00003 0.00000 0.10338 0.10207 -0.95894 D34 1.04810 0.00000 0.00000 0.10405 0.10302 1.15112 D35 3.11037 0.00008 0.00000 0.10655 0.10540 -3.06742 D36 -3.00023 0.00003 0.00000 0.07840 0.07756 -2.92267 D37 -0.89113 0.00000 0.00000 0.07907 0.07852 -0.81262 D38 1.17114 0.00008 0.00000 0.08157 0.08089 1.25203 D39 1.19155 0.00005 0.00000 0.09341 0.09447 1.28602 D40 -2.98253 0.00003 0.00000 0.09408 0.09542 -2.88711 D41 -0.92026 0.00011 0.00000 0.09658 0.09779 -0.82246 D42 1.98750 -0.00002 0.00000 -0.06659 -0.06905 1.91846 D43 -1.77203 0.00003 0.00000 -0.00966 -0.01077 -1.78280 D44 0.13128 0.00003 0.00000 -0.00645 -0.00645 0.12483 D45 -3.03251 0.00011 0.00000 -0.00823 -0.00852 -3.04103 D46 1.69911 0.00026 0.00000 0.02414 0.02305 1.72215 D47 0.02597 0.00016 0.00000 0.09618 0.09623 0.12220 D48 -1.85565 -0.00004 0.00000 0.08944 0.08853 -1.76713 D49 2.30753 -0.00011 0.00000 0.08468 0.08735 2.39488 D50 -0.11448 -0.00009 0.00000 -0.02749 -0.02728 -0.14177 D51 3.04041 0.00001 0.00000 -0.01504 -0.01417 3.02624 D52 0.02093 -0.00014 0.00000 -0.02689 -0.02705 -0.00612 D53 -2.88053 0.00004 0.00000 -0.00452 -0.00443 -2.88496 D54 2.90275 -0.00012 0.00000 -0.01587 -0.01640 2.88635 D55 0.00129 0.00006 0.00000 0.00650 0.00622 0.00751 D56 1.19154 -0.00012 0.00000 -0.02679 -0.02690 1.16464 D57 -0.63176 -0.00003 0.00000 0.02260 0.02282 -0.60894 D58 1.59536 0.00000 0.00000 -0.00232 -0.00436 1.59101 D59 2.97780 -0.00004 0.00000 -0.01355 -0.01392 2.96388 D60 -1.68904 -0.00014 0.00000 -0.03735 -0.03708 -1.72612 D61 2.77084 -0.00005 0.00000 0.01204 0.01264 2.78348 D62 -1.28522 -0.00001 0.00000 -0.01288 -0.01454 -1.29975 D63 0.09722 -0.00006 0.00000 -0.02411 -0.02410 0.07312 D64 -1.17612 0.00028 0.00000 0.00496 0.00626 -1.16986 D65 0.61283 0.00010 0.00000 0.03240 0.03209 0.64491 D66 -2.97208 0.00013 0.00000 0.01066 0.01062 -2.96147 D67 1.72420 0.00011 0.00000 -0.01871 -0.01779 1.70641 D68 -2.77003 -0.00007 0.00000 0.00873 0.00804 -2.76200 D69 -0.07176 -0.00004 0.00000 -0.01301 -0.01343 -0.08519 D70 1.14893 0.00011 0.00000 -0.02693 -0.02843 1.12050 D71 -1.04510 0.00007 0.00000 -0.03361 -0.03420 -1.07931 D72 -3.03893 0.00013 0.00000 -0.03555 -0.03622 -3.07515 D73 -0.59753 -0.00015 0.00000 -0.04931 -0.04996 -0.64748 D74 -2.79156 -0.00018 0.00000 -0.05599 -0.05573 -2.84729 D75 1.49780 -0.00012 0.00000 -0.05793 -0.05774 1.44005 D76 2.97368 -0.00013 0.00000 -0.03107 -0.03212 2.94156 D77 0.77965 -0.00017 0.00000 -0.03775 -0.03789 0.74175 D78 -1.21418 -0.00011 0.00000 -0.03969 -0.03991 -1.25409 D79 -1.19120 0.00011 0.00000 -0.03165 -0.03063 -1.22183 D80 1.00705 0.00012 0.00000 -0.02421 -0.02461 0.98244 D81 3.00117 0.00001 0.00000 -0.02758 -0.02728 2.97389 D82 0.58044 0.00005 0.00000 -0.04136 -0.04123 0.53922 D83 2.77870 0.00006 0.00000 -0.03392 -0.03521 2.74349 D84 -1.51036 -0.00005 0.00000 -0.03729 -0.03788 -1.54824 D85 -1.27252 0.00007 0.00000 -0.07863 -0.07711 -1.34963 D86 0.92574 0.00008 0.00000 -0.07119 -0.07109 0.85465 D87 2.91986 -0.00003 0.00000 -0.07456 -0.07376 2.84610 D88 -3.01127 0.00003 0.00000 -0.01216 -0.01096 -3.02222 D89 -0.81301 0.00004 0.00000 -0.00472 -0.00493 -0.81795 D90 1.18111 -0.00007 0.00000 -0.00809 -0.00760 1.17351 D91 -1.95174 0.00006 0.00000 0.07999 0.08017 -1.87157 D92 0.19077 0.00004 0.00000 0.10854 0.10721 0.29798 D93 2.22467 0.00012 0.00000 0.09092 0.09263 2.31730 D94 0.01666 -0.00013 0.00000 0.04827 0.04875 0.06541 D95 2.20129 -0.00007 0.00000 0.06227 0.06190 2.26319 D96 -2.05100 -0.00006 0.00000 0.06036 0.06015 -1.99084 D97 -2.18059 0.00005 0.00000 0.04911 0.05007 -2.13052 D98 0.00404 0.00011 0.00000 0.06311 0.06322 0.06726 D99 2.03494 0.00012 0.00000 0.06120 0.06147 2.09641 D100 2.07560 0.00000 0.00000 0.05057 0.05130 2.12690 D101 -2.02296 0.00005 0.00000 0.06456 0.06445 -1.95851 D102 0.00794 0.00006 0.00000 0.06265 0.06270 0.07064 D103 -0.71789 -0.00014 0.00000 -0.07136 -0.07076 -0.78865 D104 1.49918 -0.00058 0.00000 -0.07951 -0.08016 1.41901 D105 -2.71780 -0.00032 0.00000 -0.07853 -0.07849 -2.79629 Item Value Threshold Converged? Maximum Force 0.000940 0.000015 NO RMS Force 0.000198 0.000010 NO Maximum Displacement 0.336332 0.000060 NO RMS Displacement 0.059381 0.000040 NO Predicted change in Energy=-7.842665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636549 0.763431 0.177178 2 6 0 -1.605945 -0.137625 0.589257 3 6 0 -0.921923 -1.331399 1.063897 4 8 0 0.457106 -1.159495 0.860657 5 6 0 0.683967 0.156011 0.430270 6 8 0 -1.365534 -2.346443 1.533667 7 8 0 1.791112 0.604390 0.294530 8 6 0 -2.979431 0.326460 -1.809579 9 6 0 -1.956913 1.209524 -2.226559 10 6 0 -0.640917 0.788513 -2.109101 11 6 0 -2.633486 -0.922809 -1.308582 12 6 0 -1.436879 -1.653703 -1.880900 13 6 0 -0.325403 -0.672752 -2.383116 14 1 0 -0.723062 1.838122 0.223271 15 1 0 -2.585514 0.089622 0.985410 16 1 0 -3.396637 -1.535702 -0.834801 17 1 0 -3.987149 0.709643 -1.665021 18 1 0 -2.188265 2.259474 -2.390381 19 1 0 0.172864 1.494016 -2.259136 20 1 0 0.654382 -0.944557 -1.979195 21 1 0 -0.233850 -0.762446 -3.473490 22 1 0 -1.042759 -2.390669 -1.164164 23 1 0 -1.805593 -2.245900 -2.728553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386160 0.000000 3 C 2.292602 1.455427 0.000000 4 O 2.315355 2.318201 1.404485 0.000000 5 C 1.475390 2.314130 2.278762 1.402589 0.000000 6 O 3.470273 2.414246 1.203240 2.276796 3.417633 7 O 2.435693 3.489620 3.420492 2.282841 1.202181 8 C 3.102780 2.802900 3.903678 4.598696 4.297261 9 C 2.778545 3.141147 4.284227 4.579371 3.891385 10 C 2.286421 3.011668 3.826344 3.717506 2.933220 11 C 3.006434 2.296551 2.953821 3.783302 3.897814 12 C 3.273950 2.903231 3.006808 3.368613 3.621403 13 C 2.952040 3.280419 3.559713 3.372136 3.101744 14 H 1.079152 2.194767 3.285127 3.284016 2.202743 15 H 2.214886 1.080803 2.189291 3.291412 3.316940 16 H 3.732050 2.681256 3.125861 4.226990 4.594957 17 H 3.824018 3.386704 4.583499 5.442805 5.149377 18 H 3.352362 3.868258 5.141015 5.408936 4.542064 19 H 2.669182 3.733598 4.497119 4.105487 3.047029 20 H 3.038696 3.515276 3.448883 2.854798 2.649084 21 H 3.977166 4.333470 4.624396 4.406801 4.114036 22 H 3.451457 2.909960 2.470002 2.804511 3.465455 23 H 4.343502 3.936057 3.999983 4.379784 4.684575 6 7 8 9 10 6 O 0.000000 7 O 4.495251 0.000000 8 C 4.574534 5.221359 0.000000 9 C 5.209024 4.557386 1.413937 0.000000 10 C 4.860327 3.424341 2.402468 1.386683 0.000000 11 C 3.422400 4.947663 1.389729 2.418114 2.745867 12 C 3.484860 4.500156 2.511094 2.930526 2.578769 13 C 4.384553 3.644244 2.893308 2.495856 1.519845 14 H 4.431759 2.801471 3.392462 2.814106 2.558981 15 H 2.779091 4.460623 2.832530 3.459201 3.721008 16 H 3.223713 5.724345 2.142871 3.397950 3.823586 17 H 5.142386 6.102395 1.087761 2.164963 3.376492 18 H 6.106514 5.077745 2.167906 1.087546 2.153399 19 H 5.612588 3.151408 3.391497 2.148941 1.087421 20 H 4.287837 2.976779 3.853421 3.394130 2.167536 21 H 5.372279 4.490734 3.390064 2.900423 2.105407 22 H 2.717431 4.373670 3.398536 3.863386 3.340896 23 H 4.286057 5.495404 2.973120 3.494975 3.308754 11 12 13 14 15 11 C 0.000000 12 C 1.514471 0.000000 13 C 2.558203 1.565205 0.000000 14 H 3.690397 4.138829 3.640861 0.000000 15 H 2.507931 3.546023 4.127504 2.665865 0.000000 16 H 1.087431 2.224612 3.546046 4.432855 2.571530 17 H 2.150430 3.483660 3.979329 3.936163 3.061666 18 H 3.390491 4.017101 3.473940 3.025811 4.032621 19 H 3.823637 3.555625 2.226774 2.661472 4.484200 20 H 3.355633 2.210413 1.094079 3.806771 4.511689 21 H 3.235861 2.185855 1.097881 4.546243 5.112547 22 H 2.169305 1.100982 2.225239 4.462046 3.626652 23 H 2.110046 1.097799 2.187483 5.154063 4.456059 16 17 18 19 20 16 H 0.000000 17 H 2.465673 0.000000 18 H 4.275903 2.482762 0.000000 19 H 4.893798 4.274801 2.485575 0.000000 20 H 4.250865 4.937499 4.302968 2.501373 0.000000 21 H 4.190923 4.418695 3.758306 2.594551 1.747867 22 H 2.525904 4.304907 4.943645 4.215150 2.373986 23 H 2.573345 3.824333 4.534224 4.256949 2.882101 21 22 23 21 H 0.000000 22 H 2.939121 0.000000 23 H 2.286032 1.746479 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435068 -0.703058 -1.068574 2 6 0 0.417730 0.682708 -1.096700 3 6 0 1.464876 1.152832 -0.201863 4 8 0 2.053484 0.035785 0.413218 5 6 0 1.533332 -1.124779 -0.178213 6 8 0 1.820677 2.272571 0.057708 7 8 0 1.953812 -2.220644 0.081621 8 6 0 -2.361531 0.600836 -0.742790 9 6 0 -2.313383 -0.810663 -0.675191 10 6 0 -1.368410 -1.393894 0.155326 11 6 0 -1.473946 1.346772 0.023446 12 6 0 -1.065338 0.847680 1.393690 13 6 0 -1.056436 -0.715177 1.478936 14 1 0 0.166851 -1.347677 -1.891432 15 1 0 0.114442 1.317549 -1.917144 16 1 0 -1.393195 2.417558 -0.148027 17 1 0 -2.915448 1.076308 -1.549218 18 1 0 -2.823406 -1.401984 -1.432141 19 1 0 -1.187978 -2.465211 0.108316 20 1 0 -0.114291 -1.083481 1.895739 21 1 0 -1.838869 -1.040763 2.176886 22 1 0 -0.102323 1.282626 1.702856 23 1 0 -1.801336 1.243842 2.105396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1978580 0.8508847 0.6538335 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1240564647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.89D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999088 0.031187 0.002356 -0.029086 Ang= 4.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678004329 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002868695 0.012879311 -0.000163702 2 6 -0.012839045 0.005089988 -0.000006633 3 6 0.006487395 -0.011528944 0.002284105 4 8 0.002212856 -0.000052205 0.001113168 5 6 -0.000447848 -0.005413062 -0.002213442 6 8 0.001052502 -0.000235317 0.000742903 7 8 -0.001022605 -0.001262707 0.000832654 8 6 0.003158282 0.003800816 -0.002196514 9 6 -0.006960080 -0.003275114 0.004661090 10 6 0.002124756 -0.004459391 -0.001071669 11 6 0.001289086 -0.000375115 -0.001893194 12 6 0.002220212 -0.000579909 0.000658183 13 6 0.000003501 -0.001002281 0.002261322 14 1 -0.000086328 0.001422528 -0.001763451 15 1 0.001164492 0.001761113 0.000025931 16 1 0.000433332 -0.000534677 0.000021029 17 1 0.000008668 0.000061027 -0.000085087 18 1 -0.000291098 0.000006406 0.000143128 19 1 -0.000081966 -0.000107401 -0.000283026 20 1 -0.000169123 0.000354285 0.000297108 21 1 0.000338972 -0.000318978 0.000258416 22 1 -0.001849019 0.003533460 -0.003214248 23 1 0.000384362 0.000236168 -0.000408071 ------------------------------------------------------------------- Cartesian Forces: Max 0.012879311 RMS 0.003364354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011981836 RMS 0.001417660 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01870 -0.00893 0.00266 0.00610 0.00813 Eigenvalues --- 0.01165 0.01284 0.01337 0.01451 0.01725 Eigenvalues --- 0.01796 0.01863 0.02024 0.02367 0.02780 Eigenvalues --- 0.03062 0.03300 0.03447 0.03791 0.04009 Eigenvalues --- 0.04186 0.04643 0.04673 0.04939 0.05231 Eigenvalues --- 0.05875 0.06251 0.07214 0.08168 0.08899 Eigenvalues --- 0.09395 0.09850 0.10741 0.11073 0.11285 Eigenvalues --- 0.12793 0.13423 0.15456 0.16662 0.18394 Eigenvalues --- 0.18771 0.21188 0.22571 0.23392 0.25780 Eigenvalues --- 0.26699 0.29369 0.30237 0.31079 0.32298 Eigenvalues --- 0.33152 0.33233 0.33871 0.34416 0.35015 Eigenvalues --- 0.35261 0.35566 0.36175 0.36369 0.37397 Eigenvalues --- 0.41493 0.92642 0.937611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D3 1 0.53068 0.42497 0.21435 -0.17074 0.15072 D82 D14 D8 D84 D6 1 -0.14886 0.14635 -0.14481 -0.13904 0.13695 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06926 -0.06850 -0.00033 -0.01870 2 R2 0.01437 -0.00663 0.00194 -0.00893 3 R3 -0.26679 0.53068 0.00134 0.00266 4 R4 0.00565 -0.01118 -0.00056 0.00610 5 R5 0.01309 0.01966 -0.00025 0.00813 6 R6 -0.26301 0.42497 -0.00001 0.01165 7 R7 0.00906 -0.00733 0.00006 0.01284 8 R8 0.00011 -0.01050 0.00045 0.01337 9 R9 -0.00132 -0.00040 0.00034 0.01451 10 R10 0.27435 0.03160 0.00046 0.01725 11 R11 -0.00009 0.00237 -0.00027 0.01796 12 R12 -0.00108 0.00085 -0.00053 0.01863 13 R13 -0.05382 0.09941 -0.00030 0.02024 14 R14 0.06123 -0.06376 -0.00042 0.02367 15 R15 -0.00048 -0.00006 -0.00143 0.02780 16 R16 0.05567 -0.07451 0.00174 0.03062 17 R17 -0.00043 -0.00042 -0.00039 0.03300 18 R18 0.04693 -0.01413 -0.00028 0.03447 19 R19 0.00206 0.00142 0.00001 0.03791 20 R20 0.02139 -0.03317 0.00125 0.04009 21 R21 0.05961 0.21435 -0.00023 0.04186 22 R22 0.00206 0.00196 -0.00095 0.04643 23 R23 0.00104 0.00096 0.00231 0.04673 24 R24 0.00313 0.00030 0.00092 0.04939 25 R25 -0.00127 -0.00082 0.00074 0.05231 26 R26 0.00044 0.00155 -0.00048 0.05875 27 R27 -0.00258 0.00447 0.00073 0.06251 28 A1 -0.01055 0.02152 0.00062 0.07214 29 A2 0.01370 -0.02971 0.00050 0.08168 30 A3 -0.06096 0.03962 -0.00297 0.08899 31 A4 0.00933 -0.00889 -0.00024 0.09395 32 A5 -0.02117 0.04025 0.00018 0.09850 33 A6 0.13155 -0.12961 0.00039 0.10741 34 A7 -0.01230 -0.00770 -0.00068 0.11073 35 A8 -0.01115 0.00131 0.00015 0.11285 36 A9 -0.05339 0.02766 -0.00243 0.12793 37 A10 0.00823 -0.02055 0.00194 0.13423 38 A11 -0.01783 0.03884 0.00506 0.15456 39 A12 0.15691 -0.08892 -0.00421 0.16662 40 A13 0.00759 0.00655 0.00541 0.18394 41 A14 -0.00477 -0.00812 0.00639 0.18771 42 A15 -0.01285 0.00118 -0.00954 0.21188 43 A16 -0.00283 0.00148 -0.00396 0.22571 44 A17 -0.00823 -0.01318 0.00208 0.23392 45 A18 0.01809 0.00653 0.00295 0.25780 46 A19 0.01116 -0.01448 -0.00009 0.26699 47 A20 0.00611 -0.00187 0.00829 0.29369 48 A21 -0.00366 0.00045 0.00146 0.30237 49 A22 -0.00242 0.00102 0.00234 0.31079 50 A23 -0.01474 0.01790 0.00276 0.32298 51 A24 0.02607 -0.01577 -0.00006 0.33152 52 A25 0.00683 0.00212 0.00120 0.33233 53 A26 -0.02120 0.00829 -0.00138 0.33871 54 A27 0.01719 -0.01394 0.00193 0.34416 55 A28 0.00652 0.00906 -0.00029 0.35015 56 A29 0.04526 -0.02870 -0.00089 0.35261 57 A30 0.09299 -0.07765 -0.00194 0.35566 58 A31 0.03055 -0.01902 -0.00025 0.36175 59 A32 -0.04690 0.03665 0.00143 0.36369 60 A33 -0.01433 0.01118 -0.00012 0.37397 61 A34 -0.01486 0.00862 0.00199 0.41493 62 A35 0.01534 -0.03110 0.00157 0.92642 63 A36 0.11676 -0.07060 -0.00044 0.93761 64 A37 0.02663 -0.01215 0.000001000.00000 65 A38 -0.03836 0.03658 0.000001000.00000 66 A39 0.00299 -0.03245 0.000001000.00000 67 A40 -0.01534 -0.00784 0.000001000.00000 68 A41 0.11952 -0.09224 0.000001000.00000 69 A42 -0.01270 0.01913 0.000001000.00000 70 A43 0.03299 0.00832 0.000001000.00000 71 A44 -0.00970 0.02449 0.000001000.00000 72 A45 -0.00577 0.03006 0.000001000.00000 73 A46 0.01045 -0.02970 0.000001000.00000 74 A47 -0.01144 -0.00933 0.000001000.00000 75 A48 0.01817 -0.00399 0.000001000.00000 76 A49 0.00092 -0.01622 0.000001000.00000 77 A50 -0.03027 0.01620 0.000001000.00000 78 A51 -0.02355 0.01210 0.000001000.00000 79 A52 0.05242 -0.01820 0.000001000.00000 80 A53 -0.00492 -0.00376 0.000001000.00000 81 A54 0.00724 -0.00147 0.000001000.00000 82 A55 0.00526 -0.00759 0.000001000.00000 83 A56 -0.15532 0.11352 0.000001000.00000 84 A57 -0.09159 0.07415 0.000001000.00000 85 D1 0.00178 0.01958 0.000001000.00000 86 D2 0.00250 0.04551 0.000001000.00000 87 D3 -0.17370 0.15072 0.000001000.00000 88 D4 0.01381 0.00581 0.000001000.00000 89 D5 0.01453 0.03174 0.000001000.00000 90 D6 -0.16167 0.13695 0.000001000.00000 91 D7 0.16854 -0.17074 0.000001000.00000 92 D8 0.16926 -0.14481 0.000001000.00000 93 D9 -0.00694 -0.03960 0.000001000.00000 94 D10 -0.00940 -0.02874 0.000001000.00000 95 D11 -0.00845 -0.04448 0.000001000.00000 96 D12 -0.02497 0.00067 0.000001000.00000 97 D13 -0.02402 -0.01507 0.000001000.00000 98 D14 -0.17804 0.14635 0.000001000.00000 99 D15 -0.17709 0.13061 0.000001000.00000 100 D16 -0.01254 -0.01985 0.000001000.00000 101 D17 0.00583 -0.03487 0.000001000.00000 102 D18 -0.01114 -0.01851 0.000001000.00000 103 D19 -0.01572 -0.00968 0.000001000.00000 104 D20 0.00265 -0.02469 0.000001000.00000 105 D21 -0.01432 -0.00834 0.000001000.00000 106 D22 -0.00660 0.00125 0.000001000.00000 107 D23 0.01177 -0.01376 0.000001000.00000 108 D24 -0.00520 0.00259 0.000001000.00000 109 D25 0.00669 -0.00398 0.000001000.00000 110 D26 0.00669 0.00001 0.000001000.00000 111 D27 0.01938 0.00934 0.000001000.00000 112 D28 -0.00641 -0.01390 0.000001000.00000 113 D29 -0.00640 -0.00991 0.000001000.00000 114 D30 0.17668 -0.11954 0.000001000.00000 115 D31 0.17668 -0.11555 0.000001000.00000 116 D32 0.18937 -0.10622 0.000001000.00000 117 D33 -0.02565 -0.02525 0.000001000.00000 118 D34 -0.03919 -0.00784 0.000001000.00000 119 D35 -0.01894 -0.00736 0.000001000.00000 120 D36 -0.01166 -0.00876 0.000001000.00000 121 D37 -0.02520 0.00865 0.000001000.00000 122 D38 -0.00494 0.00912 0.000001000.00000 123 D39 -0.02783 -0.02778 0.000001000.00000 124 D40 -0.04137 -0.01037 0.000001000.00000 125 D41 -0.02112 -0.00989 0.000001000.00000 126 D42 0.09816 -0.06267 0.000001000.00000 127 D43 -0.09439 0.06916 0.000001000.00000 128 D44 -0.01142 -0.01598 0.000001000.00000 129 D45 -0.01148 -0.01973 0.000001000.00000 130 D46 -0.02783 -0.01922 0.000001000.00000 131 D47 -0.01591 -0.04071 0.000001000.00000 132 D48 -0.02355 -0.04689 0.000001000.00000 133 D49 -0.02020 -0.04870 0.000001000.00000 134 D50 0.01194 0.02863 0.000001000.00000 135 D51 0.01113 0.04276 0.000001000.00000 136 D52 -0.06917 0.00504 0.000001000.00000 137 D53 -0.08058 -0.01059 0.000001000.00000 138 D54 0.01302 0.02434 0.000001000.00000 139 D55 0.00160 0.00871 0.000001000.00000 140 D56 0.03652 0.04308 0.000001000.00000 141 D57 -0.10099 0.13640 0.000001000.00000 142 D58 0.03128 0.01639 0.000001000.00000 143 D59 0.07327 0.00838 0.000001000.00000 144 D60 -0.04898 0.02623 0.000001000.00000 145 D61 -0.18649 0.11954 0.000001000.00000 146 D62 -0.05423 -0.00046 0.000001000.00000 147 D63 -0.01223 -0.00848 0.000001000.00000 148 D64 0.06410 -0.02190 0.000001000.00000 149 D65 0.18723 -0.12004 0.000001000.00000 150 D66 0.00352 0.01563 0.000001000.00000 151 D67 0.07724 -0.00971 0.000001000.00000 152 D68 0.20037 -0.10786 0.000001000.00000 153 D69 0.01666 0.02782 0.000001000.00000 154 D70 -0.03540 0.01864 0.000001000.00000 155 D71 0.01430 0.00106 0.000001000.00000 156 D72 -0.00927 0.01412 0.000001000.00000 157 D73 -0.12929 0.08711 0.000001000.00000 158 D74 -0.07958 0.06953 0.000001000.00000 159 D75 -0.10315 0.08259 0.000001000.00000 160 D76 0.04700 -0.04382 0.000001000.00000 161 D77 0.09670 -0.06139 0.000001000.00000 162 D78 0.07313 -0.04834 0.000001000.00000 163 D79 0.06061 -0.07841 0.000001000.00000 164 D80 0.03322 -0.04792 0.000001000.00000 165 D81 0.03723 -0.06859 0.000001000.00000 166 D82 0.13996 -0.14886 0.000001000.00000 167 D83 0.11257 -0.11836 0.000001000.00000 168 D84 0.11659 -0.13904 0.000001000.00000 169 D85 0.07199 -0.05935 0.000001000.00000 170 D86 0.04460 -0.02885 0.000001000.00000 171 D87 0.04861 -0.04953 0.000001000.00000 172 D88 -0.03010 -0.03089 0.000001000.00000 173 D89 -0.05750 -0.00040 0.000001000.00000 174 D90 -0.05348 -0.02107 0.000001000.00000 175 D91 -0.03161 -0.01297 0.000001000.00000 176 D92 -0.03066 -0.02703 0.000001000.00000 177 D93 -0.01124 -0.01044 0.000001000.00000 178 D94 -0.02761 0.03715 0.000001000.00000 179 D95 -0.08737 0.06323 0.000001000.00000 180 D96 -0.07943 0.05092 0.000001000.00000 181 D97 -0.00304 -0.01516 0.000001000.00000 182 D98 -0.06280 0.01091 0.000001000.00000 183 D99 -0.05486 -0.00139 0.000001000.00000 184 D100 -0.00874 0.01267 0.000001000.00000 185 D101 -0.06850 0.03874 0.000001000.00000 186 D102 -0.06056 0.02644 0.000001000.00000 187 D103 0.07813 -0.02564 0.000001000.00000 188 D104 0.05178 0.02332 0.000001000.00000 189 D105 0.06812 0.00378 0.000001000.00000 RFO step: Lambda0=5.915258085D-06 Lambda=-9.44187953D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.04768632 RMS(Int)= 0.00181160 Iteration 2 RMS(Cart)= 0.00206182 RMS(Int)= 0.00075250 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00075250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61946 0.00485 0.00000 0.03416 0.03440 2.65386 R2 2.78808 0.00371 0.00000 0.02587 0.02583 2.81391 R3 4.32071 -0.00162 0.00000 -0.03735 -0.03684 4.28387 R4 2.03930 0.00135 0.00000 0.00513 0.00513 2.04443 R5 2.75036 0.01198 0.00000 0.08389 0.08435 2.83471 R6 4.33985 -0.00008 0.00000 0.10528 0.10427 4.44412 R7 2.04242 -0.00114 0.00000 -0.00831 -0.00725 2.03517 R8 2.65409 -0.00008 0.00000 -0.00895 -0.00955 2.64454 R9 2.27379 0.00010 0.00000 -0.00342 -0.00342 2.27038 R10 4.66763 0.00056 0.00000 0.19080 0.19118 4.85880 R11 2.65051 0.00051 0.00000 -0.01397 -0.01490 2.63561 R12 2.27179 -0.00151 0.00000 -0.00206 -0.00206 2.26973 R13 2.67195 -0.00516 0.00000 -0.02687 -0.02700 2.64496 R14 2.62621 0.00062 0.00000 -0.00668 -0.00680 2.61940 R15 2.05557 0.00000 0.00000 0.00008 0.00008 2.05565 R16 2.62045 0.00343 0.00000 0.01619 0.01618 2.63663 R17 2.05516 0.00005 0.00000 0.00058 0.00058 2.05575 R18 2.87209 -0.00137 0.00000 -0.01189 -0.01125 2.86085 R19 2.05493 -0.00009 0.00000 0.00066 0.00066 2.05559 R20 2.86194 0.00030 0.00000 -0.00912 -0.01008 2.85185 R21 4.73930 0.00077 0.00000 -0.03354 -0.03387 4.70543 R22 2.05495 0.00001 0.00000 -0.00017 -0.00017 2.05477 R23 2.95781 -0.00299 0.00000 -0.02042 -0.01953 2.93828 R24 2.08055 -0.00325 0.00000 -0.02519 -0.02466 2.05589 R25 2.07454 0.00006 0.00000 0.00248 0.00248 2.07702 R26 2.06751 -0.00013 0.00000 0.00005 0.00005 2.06756 R27 2.07469 -0.00020 0.00000 -0.00104 -0.00104 2.07366 A1 1.88316 -0.00214 0.00000 -0.02536 -0.02487 1.85830 A2 1.87870 -0.00121 0.00000 -0.00731 -0.00884 1.86986 A3 2.18779 0.00091 0.00000 0.00231 0.00256 2.19035 A4 1.74950 -0.00043 0.00000 -0.00335 -0.00355 1.74595 A5 2.06511 0.00187 0.00000 0.01632 0.01575 2.08086 A6 1.60243 0.00066 0.00000 0.02298 0.02365 1.62608 A7 1.87701 -0.00110 0.00000 -0.00253 -0.00357 1.87344 A8 1.86448 -0.00053 0.00000 -0.01439 -0.01425 1.85023 A9 2.22198 0.00004 0.00000 0.02235 0.02020 2.24218 A10 1.77149 -0.00060 0.00000 0.01041 0.01017 1.78166 A11 2.07018 0.00132 0.00000 0.02004 0.01978 2.08996 A12 1.54006 0.00070 0.00000 -0.06698 -0.06622 1.47384 A13 1.89007 -0.00060 0.00000 -0.00912 -0.00887 1.88120 A14 2.27311 0.00093 0.00000 0.00977 0.00974 2.28285 A15 1.60539 -0.00210 0.00000 -0.02333 -0.02422 1.58117 A16 2.11969 -0.00034 0.00000 -0.00047 -0.00072 2.11898 A17 1.54078 0.00026 0.00000 0.07420 0.07319 1.61397 A18 1.54316 0.00155 0.00000 -0.03286 -0.03091 1.51225 A19 1.89443 0.00040 0.00000 0.00828 0.00806 1.90249 A20 1.86922 0.00352 0.00000 0.03073 0.03083 1.90005 A21 2.28016 -0.00067 0.00000 -0.01416 -0.01420 2.26596 A22 2.13344 -0.00286 0.00000 -0.01664 -0.01672 2.11671 A23 2.08027 -0.00024 0.00000 -0.00371 -0.00458 2.07569 A24 2.08190 0.00013 0.00000 0.00779 0.00783 2.08974 A25 2.09367 0.00017 0.00000 0.00488 0.00501 2.09868 A26 2.06202 0.00045 0.00000 0.00072 0.00021 2.06224 A27 2.08695 -0.00029 0.00000 0.00111 0.00143 2.08838 A28 2.10338 0.00007 0.00000 -0.00253 -0.00238 2.10100 A29 1.66076 -0.00084 0.00000 0.00371 0.00417 1.66493 A30 1.74095 0.00135 0.00000 -0.00535 -0.00629 1.73466 A31 1.71495 -0.00075 0.00000 -0.01813 -0.01832 1.69662 A32 2.06423 0.00000 0.00000 0.02671 0.02614 2.09037 A33 2.09618 0.00087 0.00000 0.00016 0.00000 2.09619 A34 2.03035 -0.00074 0.00000 -0.01772 -0.01712 2.01323 A35 1.67292 -0.00039 0.00000 -0.02220 -0.02175 1.65117 A36 1.69489 0.00050 0.00000 -0.00453 -0.00551 1.68938 A37 1.71798 -0.00021 0.00000 0.00463 0.00488 1.72286 A38 2.08780 0.00024 0.00000 0.00898 0.00921 2.09701 A39 1.54241 -0.00042 0.00000 -0.01227 -0.01138 1.53103 A40 2.08176 0.00021 0.00000 -0.00509 -0.00517 2.07659 A41 2.12395 0.00020 0.00000 -0.00702 -0.00895 2.11500 A42 2.03436 -0.00041 0.00000 0.00558 0.00527 2.03963 A43 1.41256 0.00018 0.00000 -0.00512 -0.00437 1.40819 A44 1.96045 0.00028 0.00000 0.01166 0.01056 1.97101 A45 1.93893 0.00078 0.00000 0.00666 0.00477 1.94370 A46 1.86163 0.00006 0.00000 -0.00675 -0.00609 1.85554 A47 1.95432 -0.00079 0.00000 -0.00372 -0.00170 1.95262 A48 1.90586 -0.00028 0.00000 -0.00557 -0.00528 1.90058 A49 1.83569 -0.00004 0.00000 -0.00386 -0.00388 1.83181 A50 1.97937 -0.00002 0.00000 -0.00860 -0.01087 1.96850 A51 1.93714 -0.00020 0.00000 -0.00284 -0.00260 1.93454 A52 1.84930 0.00016 0.00000 0.01298 0.01421 1.86351 A53 1.94097 0.00060 0.00000 0.00931 0.01036 1.95133 A54 1.90359 -0.00056 0.00000 -0.00118 -0.00085 1.90274 A55 1.84594 -0.00002 0.00000 -0.00966 -0.01000 1.83594 A56 1.15621 -0.00037 0.00000 0.06653 0.06651 1.22272 A57 1.89408 0.00235 0.00000 -0.03610 -0.03875 1.85533 D1 -0.03075 0.00021 0.00000 -0.01945 -0.01952 -0.05026 D2 -1.92099 0.00158 0.00000 -0.02392 -0.02338 -1.94437 D3 2.60013 0.00107 0.00000 0.06748 0.06837 2.66850 D4 1.84339 -0.00174 0.00000 -0.03747 -0.03769 1.80571 D5 -0.04685 -0.00036 0.00000 -0.04194 -0.04155 -0.08840 D6 -1.80892 -0.00087 0.00000 0.04946 0.05020 -1.75871 D7 -2.59945 -0.00137 0.00000 -0.01163 -0.01203 -2.61149 D8 1.79349 0.00000 0.00000 -0.01610 -0.01590 1.77759 D9 0.03142 -0.00051 0.00000 0.07530 0.07586 0.10728 D10 0.10680 -0.00036 0.00000 0.00642 0.00687 0.11367 D11 -3.06423 -0.00074 0.00000 0.00333 0.00303 -3.06120 D12 -1.85591 0.00186 0.00000 0.02423 0.02586 -1.83005 D13 1.25624 0.00147 0.00000 0.02114 0.02202 1.27827 D14 2.72222 0.00086 0.00000 -0.00478 -0.00392 2.71830 D15 -0.44882 0.00048 0.00000 -0.00787 -0.00775 -0.45657 D16 1.05470 0.00023 0.00000 0.04075 0.04108 1.09579 D17 -1.03743 0.00016 0.00000 0.01328 0.01428 -1.02315 D18 -3.10855 0.00078 0.00000 0.03822 0.03849 -3.07006 D19 3.02086 -0.00271 0.00000 0.00906 0.00960 3.03046 D20 0.92872 -0.00278 0.00000 -0.01841 -0.01720 0.91152 D21 -1.14239 -0.00215 0.00000 0.00653 0.00700 -1.13539 D22 -1.18167 -0.00070 0.00000 0.03050 0.03070 -1.15096 D23 3.00938 -0.00077 0.00000 0.00303 0.00390 3.01329 D24 0.93827 -0.00014 0.00000 0.02797 0.02811 0.96638 D25 -0.05629 0.00023 0.00000 0.02802 0.02825 -0.02804 D26 3.11243 0.00038 0.00000 0.02031 0.02085 3.13328 D27 -1.60690 0.00066 0.00000 -0.04220 -0.04061 -1.64751 D28 1.89798 -0.00099 0.00000 0.01565 0.01554 1.91352 D29 -1.21649 -0.00084 0.00000 0.00794 0.00814 -1.20835 D30 -2.73909 -0.00019 0.00000 -0.05162 -0.05148 -2.79057 D31 0.42962 -0.00004 0.00000 -0.05933 -0.05888 0.37074 D32 1.99348 0.00024 0.00000 -0.12184 -0.12034 1.87314 D33 -0.95894 -0.00059 0.00000 0.02305 0.02262 -0.93631 D34 1.15112 -0.00033 0.00000 0.02680 0.02676 1.17788 D35 -3.06742 -0.00068 0.00000 0.03253 0.03198 -3.03544 D36 -2.92267 0.00105 0.00000 0.02652 0.02738 -2.89530 D37 -0.81262 0.00132 0.00000 0.03027 0.03151 -0.78110 D38 1.25203 0.00097 0.00000 0.03600 0.03673 1.28877 D39 1.28602 -0.00040 0.00000 0.01963 0.02017 1.30618 D40 -2.88711 -0.00014 0.00000 0.02338 0.02430 -2.86281 D41 -0.82246 -0.00049 0.00000 0.02911 0.02952 -0.79294 D42 1.91846 -0.00010 0.00000 -0.06653 -0.06735 1.85111 D43 -1.78280 0.00019 0.00000 0.02331 0.02427 -1.75852 D44 0.12483 -0.00053 0.00000 -0.02420 -0.02418 0.10065 D45 -3.04103 -0.00064 0.00000 -0.01709 -0.01740 -3.05843 D46 1.72215 -0.00264 0.00000 -0.02410 -0.02594 1.69622 D47 0.12220 0.00040 0.00000 0.10002 0.09807 0.22027 D48 -1.76713 0.00095 0.00000 0.10671 0.10541 -1.66172 D49 2.39488 0.00138 0.00000 0.10923 0.10896 2.50384 D50 -0.14177 0.00024 0.00000 0.00833 0.00843 -0.13333 D51 3.02624 0.00055 0.00000 0.01115 0.01192 3.03816 D52 -0.00612 0.00048 0.00000 -0.05178 -0.05226 -0.05838 D53 -2.88496 -0.00053 0.00000 -0.04843 -0.04882 -2.93378 D54 2.88635 0.00076 0.00000 -0.01101 -0.01123 2.87512 D55 0.00751 -0.00025 0.00000 -0.00767 -0.00779 -0.00028 D56 1.16464 0.00069 0.00000 0.02537 0.02523 1.18987 D57 -0.60894 0.00028 0.00000 0.04205 0.04292 -0.56602 D58 1.59101 0.00033 0.00000 0.02857 0.02772 1.61873 D59 2.96388 0.00026 0.00000 0.01629 0.01689 2.98077 D60 -1.72612 0.00041 0.00000 -0.01608 -0.01642 -1.74254 D61 2.78348 0.00000 0.00000 0.00060 0.00127 2.78476 D62 -1.29975 0.00005 0.00000 -0.01288 -0.01393 -1.31368 D63 0.07312 -0.00002 0.00000 -0.02516 -0.02476 0.04836 D64 -1.16986 -0.00205 0.00000 -0.01076 -0.01063 -1.18049 D65 0.64491 -0.00096 0.00000 -0.00877 -0.00938 0.63554 D66 -2.96147 -0.00084 0.00000 0.00827 0.00837 -2.95309 D67 1.70641 -0.00109 0.00000 -0.01357 -0.01349 1.69292 D68 -2.76200 0.00000 0.00000 -0.01157 -0.01225 -2.77424 D69 -0.08519 0.00012 0.00000 0.00547 0.00551 -0.07969 D70 1.12050 0.00091 0.00000 0.09892 0.09914 1.21964 D71 -1.07931 0.00029 0.00000 0.09549 0.09588 -0.98343 D72 -3.07515 0.00032 0.00000 0.10110 0.10113 -2.97403 D73 -0.64748 0.00110 0.00000 0.09016 0.09054 -0.55694 D74 -2.84729 0.00048 0.00000 0.08673 0.08728 -2.76001 D75 1.44005 0.00051 0.00000 0.09233 0.09253 1.53258 D76 2.94156 0.00057 0.00000 0.06960 0.06976 3.01132 D77 0.74175 -0.00006 0.00000 0.06617 0.06649 0.80825 D78 -1.25409 -0.00003 0.00000 0.07178 0.07174 -1.18235 D79 -1.22183 0.00001 0.00000 0.06888 0.06910 -1.15273 D80 0.98244 -0.00022 0.00000 0.07829 0.07904 1.06149 D81 2.97389 0.00015 0.00000 0.07331 0.07344 3.04733 D82 0.53922 -0.00009 0.00000 0.04220 0.04228 0.58150 D83 2.74349 -0.00031 0.00000 0.05161 0.05222 2.79571 D84 -1.54824 0.00006 0.00000 0.04663 0.04662 -1.50162 D85 -1.34963 0.00015 0.00000 0.05777 0.05798 -1.29165 D86 0.85465 -0.00007 0.00000 0.06718 0.06792 0.92257 D87 2.84610 0.00030 0.00000 0.06219 0.06232 2.90842 D88 -3.02222 0.00008 0.00000 0.06467 0.06523 -2.95699 D89 -0.81795 -0.00015 0.00000 0.07408 0.07518 -0.74277 D90 1.17351 0.00023 0.00000 0.06910 0.06957 1.24308 D91 -1.87157 -0.00021 0.00000 0.02699 0.02730 -1.84427 D92 0.29798 -0.00014 0.00000 0.02645 0.02711 0.32509 D93 2.31730 -0.00049 0.00000 0.02908 0.02966 2.34695 D94 0.06541 -0.00012 0.00000 -0.09693 -0.09680 -0.03139 D95 2.26319 0.00008 0.00000 -0.09998 -0.10054 2.16265 D96 -1.99084 0.00006 0.00000 -0.10708 -0.10728 -2.09812 D97 -2.13052 -0.00075 0.00000 -0.11215 -0.11035 -2.24087 D98 0.06726 -0.00056 0.00000 -0.11520 -0.11408 -0.04683 D99 2.09641 -0.00057 0.00000 -0.12230 -0.12083 1.97559 D100 2.12690 -0.00007 0.00000 -0.10179 -0.10138 2.02552 D101 -1.95851 0.00013 0.00000 -0.10484 -0.10512 -2.06363 D102 0.07064 0.00012 0.00000 -0.11194 -0.11186 -0.04121 D103 -0.78865 0.00006 0.00000 -0.10031 -0.09970 -0.88834 D104 1.41901 0.00043 0.00000 -0.08246 -0.08314 1.33588 D105 -2.79629 -0.00035 0.00000 -0.09345 -0.09268 -2.88897 Item Value Threshold Converged? Maximum Force 0.011982 0.000015 NO RMS Force 0.001418 0.000010 NO Maximum Displacement 0.277447 0.000060 NO RMS Displacement 0.048128 0.000040 NO Predicted change in Energy=-4.280281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635782 0.798689 0.166880 2 6 0 -1.593150 -0.131196 0.603909 3 6 0 -0.852782 -1.350245 1.068630 4 8 0 0.512879 -1.125893 0.861176 5 6 0 0.696597 0.186375 0.425969 6 8 0 -1.254638 -2.385400 1.527328 7 8 0 1.796282 0.647317 0.281581 8 6 0 -2.996477 0.346886 -1.799739 9 6 0 -1.972240 1.199470 -2.227597 10 6 0 -0.653932 0.760832 -2.099657 11 6 0 -2.666792 -0.916835 -1.335340 12 6 0 -1.480452 -1.650448 -1.911448 13 6 0 -0.322266 -0.699005 -2.324939 14 1 0 -0.739897 1.874690 0.209535 15 1 0 -2.593820 0.053121 0.956820 16 1 0 -3.436961 -1.522191 -0.863438 17 1 0 -3.999583 0.740704 -1.651405 18 1 0 -2.187226 2.250330 -2.408988 19 1 0 0.169370 1.454722 -2.254374 20 1 0 0.617752 -0.965119 -1.832376 21 1 0 -0.128032 -0.817582 -3.398415 22 1 0 -1.138975 -2.438250 -1.243349 23 1 0 -1.846252 -2.175266 -2.805207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404362 0.000000 3 C 2.340547 1.500064 0.000000 4 O 2.346378 2.343282 1.399429 0.000000 5 C 1.489057 2.318503 2.274816 1.394706 0.000000 6 O 3.517417 2.459416 1.201431 2.270293 3.410914 7 O 2.439468 3.492596 3.409874 2.264360 1.201092 8 C 3.105575 2.824077 3.962730 4.643827 4.314897 9 C 2.771329 3.151477 4.315014 4.596047 3.897495 10 C 2.266926 2.997851 3.812379 3.699691 2.921082 11 C 3.053635 2.351727 3.042622 3.870232 3.953690 12 C 3.321323 2.940722 3.060222 3.454847 3.684696 13 C 2.924131 3.242792 3.495980 3.321300 3.064225 14 H 1.081868 2.215209 3.339311 3.316261 2.227278 15 H 2.239149 1.076967 2.239007 3.324275 3.335626 16 H 3.780826 2.736350 3.231166 4.328116 4.654898 17 H 3.824222 3.411388 4.655429 5.491772 5.164966 18 H 3.339061 3.886147 5.180609 5.420647 4.540190 19 H 2.634601 3.713677 4.467101 4.060077 3.011796 20 H 2.946081 3.393965 3.275154 2.700383 2.536194 21 H 3.947337 4.316977 4.556697 4.318557 4.039042 22 H 3.566472 2.990173 2.571169 2.979920 3.611731 23 H 4.375265 3.983008 4.083413 4.484311 4.741722 6 7 8 9 10 6 O 0.000000 7 O 4.478545 0.000000 8 C 4.644218 5.233802 0.000000 9 C 5.240773 4.560987 1.399651 0.000000 10 C 4.838868 3.418586 2.397669 1.395244 0.000000 11 C 3.513648 4.998003 1.386128 2.399432 2.729533 12 C 3.523680 4.563561 2.510011 2.909268 2.555940 13 C 4.307343 3.618671 2.919097 2.517159 1.513895 14 H 4.488865 2.818481 3.385782 2.813219 2.565236 15 H 2.839942 4.481295 2.801258 3.441074 3.688641 16 H 3.350138 5.779677 2.136384 3.378428 3.806006 17 H 5.235608 6.110417 1.087803 2.156984 3.375605 18 H 6.152584 5.067262 2.156193 1.087855 2.159925 19 H 5.574549 3.119265 3.384757 2.156934 1.087772 20 H 4.100079 2.908213 3.845137 3.398485 2.160446 21 H 5.290579 4.403554 3.484211 2.973283 2.110624 22 H 2.773593 4.523479 3.393651 3.859544 3.347037 23 H 4.377787 5.546467 2.948769 3.426127 3.246552 11 12 13 14 15 11 C 0.000000 12 C 1.509135 0.000000 13 C 2.554125 1.554868 0.000000 14 H 3.727221 4.180142 3.636190 0.000000 15 H 2.490008 3.516916 4.061477 2.704363 0.000000 16 H 1.087340 2.223219 3.537647 4.468135 2.550654 17 H 2.150271 3.482994 4.006128 3.921042 3.041674 18 H 3.378408 3.995391 3.490517 3.015381 4.040013 19 H 3.809557 3.532930 2.210254 2.659697 4.462227 20 H 3.322289 2.208708 1.094107 3.751950 4.373857 21 H 3.272832 2.175725 1.097332 4.543127 5.079990 22 H 2.158099 1.087931 2.204954 4.568543 3.628257 23 H 2.101771 1.099113 2.175440 5.168640 4.435923 16 17 18 19 20 16 H 0.000000 17 H 2.461327 0.000000 18 H 4.264092 2.477406 0.000000 19 H 4.878764 4.272419 2.492076 0.000000 20 H 4.205933 4.925684 4.305751 2.496950 0.000000 21 H 4.227481 4.524290 3.825092 2.561375 1.740815 22 H 2.502846 4.295968 4.943716 4.229559 2.367098 23 H 2.593710 3.804074 4.456361 4.188432 2.912417 21 22 23 21 H 0.000000 22 H 2.879736 0.000000 23 H 2.268806 1.734590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427250 -0.739044 -1.071724 2 6 0 0.393588 0.663631 -1.131755 3 6 0 1.464525 1.176191 -0.214928 4 8 0 2.075599 0.071204 0.388390 5 6 0 1.561657 -1.096212 -0.175709 6 8 0 1.804337 2.298901 0.044855 7 8 0 2.009241 -2.174533 0.106276 8 6 0 -2.401961 0.504236 -0.764462 9 6 0 -2.304027 -0.885057 -0.625556 10 6 0 -1.317217 -1.394358 0.219147 11 6 0 -1.568016 1.314005 -0.009372 12 6 0 -1.136401 0.880536 1.370231 13 6 0 -0.968823 -0.660117 1.496406 14 1 0 0.159902 -1.408939 -1.878075 15 1 0 0.023230 1.291570 -1.924463 16 1 0 -1.534132 2.379700 -0.222572 17 1 0 -2.977273 0.925051 -1.586196 18 1 0 -2.804588 -1.534117 -1.340811 19 1 0 -1.094976 -2.459185 0.218649 20 1 0 0.032962 -0.933018 1.841402 21 1 0 -1.651015 -1.031743 2.271420 22 1 0 -0.243919 1.413073 1.691905 23 1 0 -1.927054 1.210159 2.058901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027466 0.8384656 0.6486282 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.1291190857 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.012689 -0.003593 -0.012248 Ang= 2.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678023207 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004992251 -0.008307238 0.008418928 2 6 0.009617059 -0.005419648 -0.000902901 3 6 -0.006067880 0.009252255 -0.004792091 4 8 -0.001596917 0.000241334 0.000330476 5 6 -0.001186520 0.002881758 -0.003129103 6 8 -0.000853697 0.000553197 0.000116216 7 8 0.001435859 0.001207931 -0.000046248 8 6 -0.003402403 -0.003675903 -0.001913004 9 6 0.006986830 0.002105203 0.001145863 10 6 0.000364032 0.002580236 -0.001105975 11 6 -0.001268891 -0.000632723 0.002141853 12 6 -0.001662075 -0.000689914 -0.005392845 13 6 0.000244171 -0.000080143 0.000505817 14 1 0.001062292 -0.000926862 -0.001621297 15 1 0.000600931 0.002282610 0.003499842 16 1 0.000664395 -0.001097308 0.000027983 17 1 0.000098043 -0.000082986 0.000333924 18 1 0.000678457 0.000018374 0.000411852 19 1 -0.001019105 0.000918631 -0.001010953 20 1 -0.000425994 0.000073301 -0.000014786 21 1 0.000072128 0.000650677 -0.000312371 22 1 0.000697018 -0.001945436 0.003432306 23 1 -0.000045483 0.000092654 -0.000123487 ------------------------------------------------------------------- Cartesian Forces: Max 0.009617059 RMS 0.003033069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010724971 RMS 0.001269958 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01894 0.00035 0.00264 0.00690 0.00814 Eigenvalues --- 0.01166 0.01289 0.01338 0.01456 0.01726 Eigenvalues --- 0.01798 0.01882 0.02026 0.02377 0.02778 Eigenvalues --- 0.03054 0.03302 0.03464 0.03799 0.04006 Eigenvalues --- 0.04191 0.04649 0.04682 0.04940 0.05233 Eigenvalues --- 0.05885 0.06248 0.07221 0.08164 0.08895 Eigenvalues --- 0.09379 0.09836 0.10730 0.11077 0.11278 Eigenvalues --- 0.12812 0.13441 0.15495 0.16735 0.18476 Eigenvalues --- 0.19078 0.21575 0.22738 0.23467 0.25840 Eigenvalues --- 0.26689 0.29729 0.30271 0.31117 0.32376 Eigenvalues --- 0.33150 0.33235 0.34012 0.34436 0.35014 Eigenvalues --- 0.35280 0.35627 0.36157 0.36411 0.37386 Eigenvalues --- 0.41534 0.92659 0.937631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D3 1 0.52653 0.43579 0.20900 -0.17000 0.15635 D8 D14 D6 D82 D57 1 -0.14661 0.14523 0.14465 -0.14141 0.13897 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06404 -0.06596 0.00116 -0.01894 2 R2 0.01134 -0.00552 -0.00023 0.00035 3 R3 -0.25711 0.52653 0.00071 0.00264 4 R4 0.00493 -0.01108 -0.00189 0.00690 5 R5 0.00155 0.02115 -0.00025 0.00814 6 R6 -0.26542 0.43579 0.00020 0.01166 7 R7 0.00754 -0.00594 -0.00050 0.01289 8 R8 0.00105 -0.01041 0.00040 0.01338 9 R9 -0.00086 -0.00039 0.00027 0.01456 10 R10 0.25280 0.05950 0.00024 0.01726 11 R11 0.00145 0.00157 -0.00044 0.01798 12 R12 -0.00079 0.00087 -0.00149 0.01882 13 R13 -0.05094 0.09940 -0.00061 0.02026 14 R14 0.06114 -0.06539 0.00080 0.02377 15 R15 -0.00048 -0.00006 -0.00125 0.02778 16 R16 0.05261 -0.07416 0.00122 0.03054 17 R17 -0.00050 -0.00041 -0.00016 0.03302 18 R18 0.05126 -0.01803 0.00118 0.03464 19 R19 0.00194 0.00154 0.00040 0.03799 20 R20 0.02076 -0.03239 0.00082 0.04006 21 R21 0.07023 0.20900 0.00108 0.04191 22 R22 0.00204 0.00196 -0.00040 0.04649 23 R23 0.00407 -0.00079 0.00004 0.04682 24 R24 0.00694 -0.00144 0.00062 0.04940 25 R25 -0.00153 -0.00077 0.00066 0.05233 26 R26 0.00041 0.00147 0.00016 0.05885 27 R27 -0.00245 0.00432 0.00046 0.06248 28 A1 -0.00759 0.01957 0.00158 0.07221 29 A2 0.01581 -0.02920 -0.00055 0.08164 30 A3 -0.06228 0.04105 0.00014 0.08895 31 A4 0.00737 -0.00718 -0.00123 0.09379 32 A5 -0.02454 0.04159 -0.00003 0.09836 33 A6 0.12934 -0.12807 -0.00036 0.10730 34 A7 -0.01131 -0.00721 -0.00021 0.11077 35 A8 -0.01070 0.00117 -0.00035 0.11278 36 A9 -0.04644 0.02335 0.00049 0.12812 37 A10 0.00672 -0.01864 -0.00232 0.13441 38 A11 -0.01371 0.03549 0.00280 0.15495 39 A12 0.16059 -0.09529 0.00266 0.16735 40 A13 0.00870 0.00646 -0.00192 0.18476 41 A14 -0.00563 -0.00788 -0.00568 0.19078 42 A15 -0.00980 0.00248 -0.00614 0.21575 43 A16 -0.00310 0.00140 0.00642 0.22738 44 A17 -0.01881 -0.00269 -0.00370 0.23467 45 A18 0.02200 -0.00167 -0.00230 0.25840 46 A19 0.00931 -0.01434 0.00060 0.26689 47 A20 0.00241 -0.00035 -0.00728 0.29729 48 A21 -0.00191 -0.00089 -0.00216 0.30271 49 A22 -0.00045 0.00080 -0.00371 0.31117 50 A23 -0.01402 0.01512 -0.00438 0.32376 51 A24 0.02404 -0.01487 -0.00034 0.33150 52 A25 0.00438 0.00385 -0.00168 0.33235 53 A26 -0.02015 0.00761 0.00131 0.34012 54 A27 0.01594 -0.01340 -0.00184 0.34436 55 A28 0.00656 0.00879 0.00041 0.35014 56 A29 0.04200 -0.02557 0.00127 0.35280 57 A30 0.09426 -0.07961 0.00266 0.35627 58 A31 0.03250 -0.02083 0.00007 0.36157 59 A32 -0.04813 0.03834 -0.00236 0.36411 60 A33 -0.01314 0.00970 0.00006 0.37386 61 A34 -0.01111 0.00591 -0.00343 0.41534 62 A35 0.01657 -0.03274 -0.00174 0.92659 63 A36 0.11614 -0.06938 0.00061 0.93763 64 A37 0.02631 -0.01243 0.000001000.00000 65 A38 -0.03681 0.03539 0.000001000.00000 66 A39 0.00202 -0.03218 0.000001000.00000 67 A40 -0.01370 -0.00840 0.000001000.00000 68 A41 0.12323 -0.09361 0.000001000.00000 69 A42 -0.01240 0.01849 0.000001000.00000 70 A43 0.03108 0.00868 0.000001000.00000 71 A44 -0.01360 0.02780 0.000001000.00000 72 A45 -0.00512 0.02805 0.000001000.00000 73 A46 0.01161 -0.03041 0.000001000.00000 74 A47 -0.00896 -0.01184 0.000001000.00000 75 A48 0.01974 -0.00452 0.000001000.00000 76 A49 -0.00054 -0.01438 0.000001000.00000 77 A50 -0.02602 0.01265 0.000001000.00000 78 A51 -0.02518 0.01316 0.000001000.00000 79 A52 0.05133 -0.01656 0.000001000.00000 80 A53 -0.00696 -0.00296 0.000001000.00000 81 A54 0.00607 0.00012 0.000001000.00000 82 A55 0.00690 -0.00897 0.000001000.00000 83 A56 -0.16269 0.12229 0.000001000.00000 84 A57 -0.08362 0.06655 0.000001000.00000 85 D1 0.00389 0.01586 0.000001000.00000 86 D2 0.00551 0.03925 0.000001000.00000 87 D3 -0.18200 0.15635 0.000001000.00000 88 D4 0.01535 0.00417 0.000001000.00000 89 D5 0.01696 0.02755 0.000001000.00000 90 D6 -0.17055 0.14465 0.000001000.00000 91 D7 0.16853 -0.17000 0.000001000.00000 92 D8 0.17015 -0.14661 0.000001000.00000 93 D9 -0.01736 -0.02951 0.000001000.00000 94 D10 -0.00941 -0.02709 0.000001000.00000 95 D11 -0.00773 -0.04254 0.000001000.00000 96 D12 -0.02713 0.00143 0.000001000.00000 97 D13 -0.02544 -0.01402 0.000001000.00000 98 D14 -0.17716 0.14523 0.000001000.00000 99 D15 -0.17548 0.12978 0.000001000.00000 100 D16 -0.01609 -0.01458 0.000001000.00000 101 D17 0.00325 -0.03101 0.000001000.00000 102 D18 -0.01483 -0.01379 0.000001000.00000 103 D19 -0.01658 -0.00505 0.000001000.00000 104 D20 0.00275 -0.02148 0.000001000.00000 105 D21 -0.01533 -0.00426 0.000001000.00000 106 D22 -0.00986 0.00611 0.000001000.00000 107 D23 0.00947 -0.01032 0.000001000.00000 108 D24 -0.00861 0.00690 0.000001000.00000 109 D25 0.00283 0.00022 0.000001000.00000 110 D26 0.00463 0.00175 0.000001000.00000 111 D27 0.02551 0.00208 0.000001000.00000 112 D28 -0.01016 -0.00882 0.000001000.00000 113 D29 -0.00836 -0.00729 0.000001000.00000 114 D30 0.17896 -0.12346 0.000001000.00000 115 D31 0.18076 -0.12193 0.000001000.00000 116 D32 0.20164 -0.12160 0.000001000.00000 117 D33 -0.02691 -0.02036 0.000001000.00000 118 D34 -0.04208 -0.00191 0.000001000.00000 119 D35 -0.02134 -0.00211 0.000001000.00000 120 D36 -0.01343 -0.00545 0.000001000.00000 121 D37 -0.02860 0.01301 0.000001000.00000 122 D38 -0.00787 0.01281 0.000001000.00000 123 D39 -0.03012 -0.02339 0.000001000.00000 124 D40 -0.04529 -0.00494 0.000001000.00000 125 D41 -0.02455 -0.00514 0.000001000.00000 126 D42 0.10861 -0.07164 0.000001000.00000 127 D43 -0.09805 0.07480 0.000001000.00000 128 D44 -0.00793 -0.01892 0.000001000.00000 129 D45 -0.00957 -0.02041 0.000001000.00000 130 D46 -0.02384 -0.01685 0.000001000.00000 131 D47 -0.02808 -0.02441 0.000001000.00000 132 D48 -0.03585 -0.03093 0.000001000.00000 133 D49 -0.03386 -0.03242 0.000001000.00000 134 D50 0.01016 0.03009 0.000001000.00000 135 D51 0.00869 0.04401 0.000001000.00000 136 D52 -0.06338 -0.00202 0.000001000.00000 137 D53 -0.07397 -0.01582 0.000001000.00000 138 D54 0.01458 0.02049 0.000001000.00000 139 D55 0.00399 0.00669 0.000001000.00000 140 D56 0.03520 0.04457 0.000001000.00000 141 D57 -0.10393 0.13897 0.000001000.00000 142 D58 0.03345 0.01637 0.000001000.00000 143 D59 0.07263 0.00923 0.000001000.00000 144 D60 -0.04555 0.02422 0.000001000.00000 145 D61 -0.18469 0.11862 0.000001000.00000 146 D62 -0.04730 -0.00398 0.000001000.00000 147 D63 -0.00812 -0.01112 0.000001000.00000 148 D64 0.06467 -0.02096 0.000001000.00000 149 D65 0.18979 -0.12111 0.000001000.00000 150 D66 0.00362 0.01707 0.000001000.00000 151 D67 0.07678 -0.01056 0.000001000.00000 152 D68 0.20190 -0.11071 0.000001000.00000 153 D69 0.01573 0.02747 0.000001000.00000 154 D70 -0.04502 0.02956 0.000001000.00000 155 D71 0.00471 0.01313 0.000001000.00000 156 D72 -0.01915 0.02627 0.000001000.00000 157 D73 -0.13936 0.09814 0.000001000.00000 158 D74 -0.08963 0.08171 0.000001000.00000 159 D75 -0.11349 0.09485 0.000001000.00000 160 D76 0.03825 -0.03418 0.000001000.00000 161 D77 0.08797 -0.05060 0.000001000.00000 162 D78 0.06412 -0.03746 0.000001000.00000 163 D79 0.05388 -0.06835 0.000001000.00000 164 D80 0.02659 -0.03889 0.000001000.00000 165 D81 0.02989 -0.05899 0.000001000.00000 166 D82 0.13605 -0.14141 0.000001000.00000 167 D83 0.10876 -0.11195 0.000001000.00000 168 D84 0.11206 -0.13204 0.000001000.00000 169 D85 0.06496 -0.05010 0.000001000.00000 170 D86 0.03767 -0.02064 0.000001000.00000 171 D87 0.04097 -0.04074 0.000001000.00000 172 D88 -0.03704 -0.02050 0.000001000.00000 173 D89 -0.06432 0.00896 0.000001000.00000 174 D90 -0.06102 -0.01114 0.000001000.00000 175 D91 -0.03414 -0.00863 0.000001000.00000 176 D92 -0.03286 -0.02212 0.000001000.00000 177 D93 -0.01534 -0.00564 0.000001000.00000 178 D94 -0.01523 0.02147 0.000001000.00000 179 D95 -0.07537 0.04683 0.000001000.00000 180 D96 -0.06725 0.03424 0.000001000.00000 181 D97 0.01018 -0.02946 0.000001000.00000 182 D98 -0.04996 -0.00410 0.000001000.00000 183 D99 -0.04184 -0.01669 0.000001000.00000 184 D100 0.00395 -0.00241 0.000001000.00000 185 D101 -0.05619 0.02295 0.000001000.00000 186 D102 -0.04807 0.01036 0.000001000.00000 187 D103 0.09251 -0.04137 0.000001000.00000 188 D104 0.06297 0.00905 0.000001000.00000 189 D105 0.08161 -0.01101 0.000001000.00000 RFO step: Lambda0=7.060917275D-05 Lambda=-2.12527077D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02037893 RMS(Int)= 0.00052385 Iteration 2 RMS(Cart)= 0.00037406 RMS(Int)= 0.00032918 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00032918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65386 -0.00483 0.00000 -0.01313 -0.01321 2.64065 R2 2.81391 -0.00374 0.00000 -0.01594 -0.01593 2.79798 R3 4.28387 0.00096 0.00000 0.03125 0.03155 4.31542 R4 2.04443 -0.00109 0.00000 -0.00270 -0.00270 2.04173 R5 2.83471 -0.01072 0.00000 -0.04508 -0.04506 2.78965 R6 4.44412 0.00069 0.00000 -0.06264 -0.06341 4.38071 R7 2.03517 0.00052 0.00000 0.00472 0.00518 2.04036 R8 2.64454 -0.00017 0.00000 0.00243 0.00231 2.64685 R9 2.27038 -0.00015 0.00000 0.00184 0.00184 2.27221 R10 4.85880 -0.00029 0.00000 -0.01743 -0.01733 4.84147 R11 2.63561 -0.00058 0.00000 0.00656 0.00646 2.64207 R12 2.26973 0.00178 0.00000 0.00195 0.00195 2.27168 R13 2.64496 0.00411 0.00000 0.01049 0.01062 2.65558 R14 2.61940 -0.00047 0.00000 0.00537 0.00535 2.62475 R15 2.05565 -0.00008 0.00000 0.00005 0.00005 2.05570 R16 2.63663 -0.00435 0.00000 -0.00804 -0.00790 2.62873 R17 2.05575 -0.00019 0.00000 -0.00022 -0.00022 2.05553 R18 2.86085 0.00090 0.00000 0.00142 0.00147 2.86232 R19 2.05559 -0.00004 0.00000 -0.00008 -0.00008 2.05551 R20 2.85185 0.00051 0.00000 0.01184 0.01179 2.86364 R21 4.70543 0.00184 0.00000 0.06837 0.06840 4.77384 R22 2.05477 0.00015 0.00000 0.00017 0.00017 2.05495 R23 2.93828 0.00216 0.00000 0.01178 0.01190 2.95018 R24 2.05589 0.00217 0.00000 0.01036 0.01045 2.06634 R25 2.07702 0.00007 0.00000 -0.00243 -0.00243 2.07459 R26 2.06756 -0.00039 0.00000 -0.00118 -0.00118 2.06639 R27 2.07366 0.00025 0.00000 0.00049 0.00049 2.07415 A1 1.85830 0.00170 0.00000 0.00853 0.00857 1.86687 A2 1.86986 0.00143 0.00000 -0.00379 -0.00422 1.86564 A3 2.19035 0.00015 0.00000 0.01578 0.01554 2.20589 A4 1.74595 -0.00153 0.00000 -0.01210 -0.01197 1.73398 A5 2.08086 -0.00135 0.00000 -0.00243 -0.00292 2.07793 A6 1.62608 -0.00097 0.00000 -0.02190 -0.02176 1.60432 A7 1.87344 0.00111 0.00000 0.00433 0.00407 1.87751 A8 1.85023 0.00016 0.00000 0.01369 0.01393 1.86416 A9 2.24218 -0.00056 0.00000 -0.02879 -0.03063 2.21155 A10 1.78166 -0.00041 0.00000 -0.01468 -0.01494 1.76672 A11 2.08996 -0.00078 0.00000 -0.00570 -0.00658 2.08339 A12 1.47384 0.00054 0.00000 0.06445 0.06539 1.53923 A13 1.88120 0.00062 0.00000 0.00406 0.00417 1.88537 A14 2.28285 -0.00092 0.00000 -0.00346 -0.00360 2.27925 A15 1.58117 0.00252 0.00000 0.01633 0.01629 1.59746 A16 2.11898 0.00031 0.00000 -0.00049 -0.00048 2.11850 A17 1.61397 -0.00083 0.00000 -0.03033 -0.03016 1.58382 A18 1.51225 -0.00126 0.00000 0.01445 0.01459 1.52684 A19 1.90249 -0.00062 0.00000 -0.00374 -0.00389 1.89860 A20 1.90005 -0.00272 0.00000 -0.01163 -0.01168 1.88836 A21 2.26596 0.00083 0.00000 0.00717 0.00717 2.27313 A22 2.11671 0.00191 0.00000 0.00477 0.00477 2.12148 A23 2.07569 -0.00043 0.00000 -0.00309 -0.00348 2.07221 A24 2.08974 0.00031 0.00000 -0.00203 -0.00210 2.08764 A25 2.09868 -0.00005 0.00000 -0.00110 -0.00117 2.09751 A26 2.06224 0.00062 0.00000 0.00505 0.00500 2.06724 A27 2.08838 0.00024 0.00000 0.00051 0.00053 2.08890 A28 2.10100 -0.00088 0.00000 -0.00420 -0.00419 2.09681 A29 1.66493 -0.00062 0.00000 -0.01225 -0.01236 1.65257 A30 1.73466 -0.00043 0.00000 -0.00551 -0.00537 1.72929 A31 1.69662 0.00093 0.00000 0.01453 0.01449 1.71111 A32 2.09037 0.00015 0.00000 0.00138 0.00120 2.09157 A33 2.09619 -0.00102 0.00000 -0.00833 -0.00823 2.08795 A34 2.01323 0.00091 0.00000 0.00842 0.00849 2.02172 A35 1.65117 -0.00033 0.00000 0.00733 0.00725 1.65842 A36 1.68938 0.00031 0.00000 0.02504 0.02535 1.71473 A37 1.72286 0.00025 0.00000 -0.00230 -0.00238 1.72048 A38 2.09701 -0.00041 0.00000 -0.01283 -0.01300 2.08401 A39 1.53103 -0.00025 0.00000 -0.00322 -0.00273 1.52830 A40 2.07659 0.00053 0.00000 0.01138 0.01134 2.08793 A41 2.11500 0.00031 0.00000 0.02669 0.02589 2.14089 A42 2.03963 -0.00021 0.00000 -0.01050 -0.01076 2.02887 A43 1.40819 0.00039 0.00000 0.01166 0.01210 1.42030 A44 1.97101 -0.00034 0.00000 -0.00504 -0.00516 1.96584 A45 1.94370 -0.00150 0.00000 -0.02311 -0.02316 1.92054 A46 1.85554 0.00042 0.00000 0.00720 0.00727 1.86281 A47 1.95262 0.00078 0.00000 0.00478 0.00445 1.95707 A48 1.90058 0.00031 0.00000 0.00664 0.00676 1.90734 A49 1.83181 0.00041 0.00000 0.01187 0.01189 1.84370 A50 1.96850 0.00014 0.00000 0.00272 0.00265 1.97115 A51 1.93454 -0.00023 0.00000 -0.00192 -0.00197 1.93257 A52 1.86351 -0.00024 0.00000 -0.00064 -0.00054 1.86297 A53 1.95133 -0.00021 0.00000 -0.00206 -0.00203 1.94930 A54 1.90274 0.00045 0.00000 0.00072 0.00075 1.90348 A55 1.83594 0.00011 0.00000 0.00118 0.00117 1.83711 A56 1.22272 -0.00050 0.00000 -0.06161 -0.06174 1.16098 A57 1.85533 -0.00178 0.00000 -0.00349 -0.00353 1.85181 D1 -0.05026 0.00045 0.00000 0.02290 0.02302 -0.02725 D2 -1.94437 0.00039 0.00000 0.03181 0.03221 -1.91216 D3 2.66850 -0.00026 0.00000 -0.05459 -0.05347 2.61503 D4 1.80571 0.00000 0.00000 0.01132 0.01139 1.81710 D5 -0.08840 -0.00006 0.00000 0.02023 0.02059 -0.06782 D6 -1.75871 -0.00070 0.00000 -0.06617 -0.06509 -1.82381 D7 -2.61149 -0.00002 0.00000 -0.01275 -0.01319 -2.62467 D8 1.77759 -0.00008 0.00000 -0.00383 -0.00399 1.77360 D9 0.10728 -0.00072 0.00000 -0.09023 -0.08967 0.01761 D10 0.11367 -0.00078 0.00000 -0.02099 -0.02085 0.09282 D11 -3.06120 0.00033 0.00000 -0.00977 -0.00990 -3.07110 D12 -1.83005 -0.00226 0.00000 -0.01480 -0.01419 -1.84424 D13 1.27827 -0.00115 0.00000 -0.00357 -0.00324 1.27503 D14 2.71830 0.00016 0.00000 0.01887 0.01914 2.73744 D15 -0.45657 0.00126 0.00000 0.03010 0.03009 -0.42648 D16 1.09579 0.00030 0.00000 -0.01866 -0.01869 1.07710 D17 -1.02315 0.00039 0.00000 -0.01585 -0.01582 -1.03897 D18 -3.07006 -0.00070 0.00000 -0.02700 -0.02706 -3.09712 D19 3.03046 0.00198 0.00000 -0.01534 -0.01533 3.01513 D20 0.91152 0.00207 0.00000 -0.01252 -0.01246 0.89906 D21 -1.13539 0.00099 0.00000 -0.02367 -0.02370 -1.15909 D22 -1.15096 0.00011 0.00000 -0.02508 -0.02499 -1.17595 D23 3.01329 0.00019 0.00000 -0.02227 -0.02212 2.99116 D24 0.96638 -0.00089 0.00000 -0.03342 -0.03336 0.93302 D25 -0.02804 -0.00022 0.00000 -0.01901 -0.01897 -0.04701 D26 3.13328 -0.00074 0.00000 -0.02589 -0.02602 3.10725 D27 -1.64751 -0.00018 0.00000 0.00749 0.00733 -1.64018 D28 1.91352 0.00017 0.00000 -0.00850 -0.00846 1.90506 D29 -1.20835 -0.00035 0.00000 -0.01538 -0.01551 -1.22387 D30 -2.79057 0.00040 0.00000 0.05739 0.05808 -2.73249 D31 0.37074 -0.00012 0.00000 0.05051 0.05103 0.42177 D32 1.87314 0.00044 0.00000 0.08389 0.08438 1.95752 D33 -0.93631 0.00051 0.00000 -0.01566 -0.01620 -0.95252 D34 1.17788 0.00008 0.00000 -0.02321 -0.02354 1.15434 D35 -3.03544 0.00000 0.00000 -0.02858 -0.02906 -3.06450 D36 -2.89530 -0.00060 0.00000 -0.01934 -0.01944 -2.91474 D37 -0.78110 -0.00103 0.00000 -0.02690 -0.02678 -0.80788 D38 1.28877 -0.00111 0.00000 -0.03227 -0.03230 1.25646 D39 1.30618 0.00010 0.00000 -0.02569 -0.02520 1.28098 D40 -2.86281 -0.00033 0.00000 -0.03325 -0.03254 -2.89534 D41 -0.79294 -0.00042 0.00000 -0.03862 -0.03806 -0.83100 D42 1.85111 0.00056 0.00000 0.06538 0.06379 1.91490 D43 -1.75852 0.00017 0.00000 -0.01933 -0.01947 -1.77800 D44 0.10065 -0.00023 0.00000 0.00575 0.00575 0.10640 D45 -3.05843 0.00021 0.00000 0.01180 0.01197 -3.04646 D46 1.69622 0.00219 0.00000 0.01336 0.01326 1.70948 D47 0.22027 0.00009 0.00000 -0.02199 -0.02225 0.19802 D48 -1.66172 -0.00064 0.00000 -0.02611 -0.02614 -1.68786 D49 2.50384 -0.00096 0.00000 -0.02712 -0.02698 2.47686 D50 -0.13333 0.00084 0.00000 0.00996 0.00990 -0.12343 D51 3.03816 -0.00014 0.00000 -0.00022 0.00000 3.03816 D52 -0.05838 0.00067 0.00000 0.03565 0.03563 -0.02275 D53 -2.93378 0.00091 0.00000 0.03066 0.03064 -2.90314 D54 2.87512 -0.00025 0.00000 0.00205 0.00205 2.87717 D55 -0.00028 -0.00001 0.00000 -0.00294 -0.00294 -0.00322 D56 1.18987 -0.00083 0.00000 -0.01244 -0.01223 1.17765 D57 -0.56602 -0.00092 0.00000 -0.04379 -0.04361 -0.60963 D58 1.61873 -0.00085 0.00000 -0.01828 -0.01890 1.59982 D59 2.98077 -0.00063 0.00000 -0.00847 -0.00827 2.97250 D60 -1.74254 0.00005 0.00000 0.02145 0.02167 -1.72087 D61 2.78476 -0.00003 0.00000 -0.00990 -0.00971 2.77504 D62 -1.31368 0.00003 0.00000 0.01561 0.01499 -1.29869 D63 0.04836 0.00025 0.00000 0.02542 0.02562 0.07398 D64 -1.18049 0.00055 0.00000 -0.00569 -0.00572 -1.18620 D65 0.63554 -0.00029 0.00000 -0.01935 -0.01930 0.61623 D66 -2.95309 0.00006 0.00000 -0.01350 -0.01349 -2.96658 D67 1.69292 0.00049 0.00000 0.00009 0.00005 1.69297 D68 -2.77424 -0.00036 0.00000 -0.01357 -0.01354 -2.78778 D69 -0.07969 0.00000 0.00000 -0.00771 -0.00773 -0.08741 D70 1.21964 -0.00097 0.00000 -0.00532 -0.00542 1.21422 D71 -0.98343 -0.00062 0.00000 -0.00316 -0.00319 -0.98662 D72 -2.97403 -0.00050 0.00000 -0.00325 -0.00330 -2.97732 D73 -0.55694 -0.00002 0.00000 0.01223 0.01222 -0.54472 D74 -2.76001 0.00033 0.00000 0.01439 0.01444 -2.74557 D75 1.53258 0.00046 0.00000 0.01430 0.01434 1.54692 D76 3.01132 0.00012 0.00000 0.01069 0.01067 3.02198 D77 0.80825 0.00047 0.00000 0.01285 0.01289 0.82114 D78 -1.18235 0.00059 0.00000 0.01276 0.01279 -1.16956 D79 -1.15273 0.00070 0.00000 0.01267 0.01283 -1.13990 D80 1.06149 0.00026 0.00000 -0.00394 -0.00378 1.05771 D81 3.04733 0.00024 0.00000 0.00272 0.00278 3.05011 D82 0.58150 0.00041 0.00000 0.03375 0.03363 0.61512 D83 2.79571 -0.00003 0.00000 0.01715 0.01702 2.81273 D84 -1.50162 -0.00005 0.00000 0.02380 0.02357 -1.47805 D85 -1.29165 0.00085 0.00000 0.02748 0.02773 -1.26391 D86 0.92257 0.00040 0.00000 0.01088 0.01112 0.93369 D87 2.90842 0.00038 0.00000 0.01753 0.01768 2.92610 D88 -2.95699 0.00030 0.00000 0.00411 0.00448 -2.95251 D89 -0.74277 -0.00014 0.00000 -0.01250 -0.01213 -0.75490 D90 1.24308 -0.00016 0.00000 -0.00584 -0.00558 1.23750 D91 -1.84427 0.00023 0.00000 -0.02647 -0.02603 -1.87030 D92 0.32509 -0.00033 0.00000 -0.03471 -0.03445 0.29064 D93 2.34695 -0.00031 0.00000 -0.03716 -0.03649 2.31046 D94 -0.03139 -0.00033 0.00000 -0.01935 -0.01931 -0.05070 D95 2.16265 -0.00070 0.00000 -0.02142 -0.02149 2.14116 D96 -2.09812 -0.00041 0.00000 -0.02072 -0.02078 -2.11890 D97 -2.24087 0.00133 0.00000 0.01218 0.01242 -2.22845 D98 -0.04683 0.00097 0.00000 0.01011 0.01024 -0.03659 D99 1.97559 0.00125 0.00000 0.01081 0.01095 1.98654 D100 2.02552 0.00019 0.00000 -0.00907 -0.00895 2.01656 D101 -2.06363 -0.00017 0.00000 -0.01115 -0.01114 -2.07476 D102 -0.04121 0.00011 0.00000 -0.01044 -0.01042 -0.05163 D103 -0.88834 0.00033 0.00000 0.03305 0.03306 -0.85529 D104 1.33588 -0.00071 0.00000 0.01150 0.01141 1.34729 D105 -2.88897 0.00032 0.00000 0.02897 0.02911 -2.85986 Item Value Threshold Converged? Maximum Force 0.010725 0.000015 NO RMS Force 0.001270 0.000010 NO Maximum Displacement 0.112627 0.000060 NO RMS Displacement 0.020387 0.000040 NO Predicted change in Energy=-1.129644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637756 0.791267 0.174390 2 6 0 -1.601846 -0.128617 0.595093 3 6 0 -0.892259 -1.336704 1.060105 4 8 0 0.478887 -1.141259 0.851343 5 6 0 0.685008 0.170197 0.412770 6 8 0 -1.314238 -2.358660 1.532663 7 8 0 1.790961 0.617234 0.264022 8 6 0 -2.992884 0.329868 -1.796869 9 6 0 -1.970856 1.197212 -2.218724 10 6 0 -0.651691 0.769604 -2.109086 11 6 0 -2.646266 -0.925781 -1.314786 12 6 0 -1.464145 -1.655080 -1.920651 13 6 0 -0.310770 -0.688590 -2.336416 14 1 0 -0.724400 1.867900 0.200921 15 1 0 -2.579371 0.097751 0.993812 16 1 0 -3.401966 -1.546514 -0.839273 17 1 0 -3.996457 0.718581 -1.638394 18 1 0 -2.191907 2.248997 -2.386229 19 1 0 0.158288 1.476895 -2.272876 20 1 0 0.630555 -0.947319 -1.843798 21 1 0 -0.116007 -0.804014 -3.410407 22 1 0 -1.119528 -2.439471 -1.241218 23 1 0 -1.837728 -2.177793 -2.810835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397371 0.000000 3 C 2.318949 1.476220 0.000000 4 O 2.332341 2.328209 1.400650 0.000000 5 C 1.480627 2.313489 2.275426 1.398123 0.000000 6 O 3.496366 2.436155 1.202403 2.271906 3.412662 7 O 2.436593 3.489561 3.413399 2.271295 1.202124 8 C 3.105701 2.804759 3.918212 4.607649 4.293587 9 C 2.769285 3.132340 4.281918 4.571104 3.877259 10 C 2.283622 3.003694 3.812896 3.700506 2.916473 11 C 3.033152 2.318172 2.980856 3.808559 3.909348 12 C 3.325167 2.945848 3.051774 3.423936 3.659966 13 C 2.932754 3.251798 3.506356 3.315158 3.047477 14 H 1.080439 2.216159 3.322027 3.305448 2.216643 15 H 2.218623 1.079711 2.215491 3.302784 3.316478 16 H 3.759467 2.703382 3.154407 4.252462 4.606307 17 H 3.817374 3.382361 4.598058 5.448531 5.140439 18 H 3.331235 3.858691 5.140384 5.395261 4.520226 19 H 2.663247 3.728402 4.486507 4.088796 3.032753 20 H 2.950318 3.406182 3.302004 2.706362 2.518711 21 H 3.958272 4.325264 4.568567 4.316265 4.025841 22 H 3.560017 2.990771 2.561997 2.935829 3.578043 23 H 4.377993 3.981847 4.072532 4.455632 4.718992 6 7 8 9 10 6 O 0.000000 7 O 4.484156 0.000000 8 C 4.596936 5.216802 0.000000 9 C 5.210401 4.544411 1.405272 0.000000 10 C 4.846374 3.409019 2.402505 1.391066 0.000000 11 C 3.454766 4.956058 1.388957 2.404243 2.735612 12 C 3.527446 4.531217 2.508462 2.912246 2.564115 13 C 4.331958 3.589531 2.919264 2.515152 1.514673 14 H 4.470487 2.809838 3.391567 2.803240 2.558842 15 H 2.815116 4.461195 2.830684 3.449564 3.714205 16 H 3.262556 5.732849 2.145961 3.388067 3.813246 17 H 5.169073 6.092919 1.087829 2.160771 3.378108 18 H 6.112162 5.054673 2.161473 1.087737 2.153526 19 H 5.600173 3.136956 3.387054 2.148117 1.087728 20 H 4.144224 2.870065 3.842228 3.392186 2.159250 21 H 5.318517 4.376974 3.487924 2.977496 2.111082 22 H 2.781880 4.481087 3.389313 3.860796 3.357116 23 H 4.378668 5.516730 2.941237 3.429137 3.253657 11 12 13 14 15 11 C 0.000000 12 C 1.515375 0.000000 13 C 2.560182 1.561166 0.000000 14 H 3.714241 4.178478 3.625577 0.000000 15 H 2.526206 3.579140 4.105521 2.683844 0.000000 16 H 1.087430 2.221782 3.540193 4.462016 2.596242 17 H 2.152130 3.482318 4.006451 3.925604 3.053207 18 H 3.381368 3.998527 3.488635 2.998692 4.025253 19 H 3.815273 3.544802 2.216614 2.655503 4.479739 20 H 3.319319 2.212375 1.093484 3.733931 4.409969 21 H 3.287654 2.182009 1.097594 4.533317 5.126255 22 H 2.151185 1.093462 2.217912 4.559532 3.682933 23 H 2.111737 1.097825 2.185040 5.165056 4.494827 16 17 18 19 20 16 H 0.000000 17 H 2.474403 0.000000 18 H 4.273549 2.481498 0.000000 19 H 4.885860 4.270774 2.476369 0.000000 20 H 4.198730 4.922058 4.298483 2.506783 0.000000 21 H 4.237873 4.529483 3.831342 2.563545 1.741309 22 H 2.483637 4.290426 4.943964 4.246770 2.377480 23 H 2.594689 3.797856 4.461189 4.198836 2.922610 21 22 23 21 H 0.000000 22 H 2.896059 0.000000 23 H 2.282779 1.745848 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434864 -0.719214 -1.084869 2 6 0 0.402021 0.677423 -1.116061 3 6 0 1.454880 1.168472 -0.205247 4 8 0 2.056319 0.058039 0.400585 5 6 0 1.539921 -1.105203 -0.178161 6 8 0 1.804767 2.289231 0.054080 7 8 0 1.974576 -2.191496 0.097781 8 6 0 -2.376545 0.557924 -0.752785 9 6 0 -2.298539 -0.841963 -0.657809 10 6 0 -1.339362 -1.396567 0.183297 11 6 0 -1.513465 1.328357 0.015804 12 6 0 -1.121439 0.850310 1.399331 13 6 0 -0.983843 -0.702589 1.481849 14 1 0 0.160015 -1.384978 -1.890205 15 1 0 0.084027 1.297311 -1.940921 16 1 0 -1.448948 2.399702 -0.159013 17 1 0 -2.933054 1.011053 -1.570308 18 1 0 -2.797407 -1.460893 -1.400257 19 1 0 -1.149798 -2.467151 0.150625 20 1 0 0.011443 -1.002599 1.821123 21 1 0 -1.675839 -1.083779 2.243786 22 1 0 -0.213456 1.362442 1.729400 23 1 0 -1.913233 1.181001 2.084114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1982296 0.8485738 0.6546550 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.7305454406 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.008450 0.001747 0.004946 Ang= -1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679119233 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000684373 -0.001501815 0.002670528 2 6 -0.001969166 0.002829650 -0.000615871 3 6 0.000627359 -0.000775064 0.000308786 4 8 0.000285602 -0.000184489 -0.000330534 5 6 0.000801782 0.000390913 -0.000955507 6 8 -0.000278494 0.000114040 -0.000193327 7 8 0.000101766 -0.000016469 0.000018557 8 6 -0.000328566 -0.000275676 -0.000029200 9 6 0.000495585 -0.000628793 0.000809266 10 6 0.000720232 0.000525949 -0.000925052 11 6 0.000278796 -0.000694773 -0.002093657 12 6 -0.000104340 0.001473471 0.001424772 13 6 -0.001086479 -0.001498448 0.000637855 14 1 -0.000090919 -0.000226839 -0.000436271 15 1 0.000379766 0.000351781 0.000670176 16 1 0.000060653 -0.000053858 0.000034959 17 1 0.000076982 0.000112848 0.000050812 18 1 0.000022869 -0.000110777 -0.000065281 19 1 -0.000187356 0.000095919 -0.000067745 20 1 -0.000008241 -0.000208554 -0.000180272 21 1 -0.000152351 0.000353959 -0.000158130 22 1 0.001203387 -0.000139422 -0.000549961 23 1 -0.000164494 0.000066447 -0.000024905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829650 RMS 0.000803214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001233592 RMS 0.000265747 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01824 -0.00002 0.00296 0.00643 0.00812 Eigenvalues --- 0.01179 0.01294 0.01329 0.01454 0.01719 Eigenvalues --- 0.01784 0.01975 0.02024 0.02370 0.02776 Eigenvalues --- 0.03017 0.03299 0.03465 0.03804 0.04006 Eigenvalues --- 0.04197 0.04648 0.04676 0.04934 0.05220 Eigenvalues --- 0.05887 0.06245 0.07220 0.08165 0.08893 Eigenvalues --- 0.09393 0.09861 0.10752 0.11081 0.11288 Eigenvalues --- 0.12817 0.13452 0.15602 0.16773 0.18480 Eigenvalues --- 0.19103 0.21561 0.22734 0.23465 0.25836 Eigenvalues --- 0.26699 0.29760 0.30267 0.31098 0.32391 Eigenvalues --- 0.33149 0.33235 0.33857 0.34432 0.35013 Eigenvalues --- 0.35271 0.35599 0.36163 0.36390 0.37386 Eigenvalues --- 0.41537 0.92657 0.937631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.54247 0.42161 0.23013 -0.17913 -0.15570 D14 D15 D3 A6 D65 1 0.15305 0.14023 0.13853 -0.13588 -0.13124 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06747 -0.06663 0.00094 -0.01824 2 R2 0.01326 -0.00788 -0.00085 -0.00002 3 R3 -0.27101 0.54247 0.00003 0.00296 4 R4 0.00547 -0.01121 -0.00051 0.00643 5 R5 0.00769 0.01848 -0.00008 0.00812 6 R6 -0.27392 0.42161 -0.00014 0.01179 7 R7 0.00948 -0.00669 -0.00007 0.01294 8 R8 0.00110 -0.01161 0.00028 0.01329 9 R9 -0.00118 -0.00028 0.00005 0.01454 10 R10 0.24674 0.07871 0.00024 0.01719 11 R11 0.00083 0.00283 -0.00030 0.01784 12 R12 -0.00111 0.00107 0.00016 0.01975 13 R13 -0.05256 0.10005 -0.00046 0.02024 14 R14 0.06139 -0.06380 0.00054 0.02370 15 R15 -0.00051 0.00008 -0.00008 0.02776 16 R16 0.05580 -0.07490 0.00071 0.03017 17 R17 -0.00049 -0.00034 -0.00009 0.03299 18 R18 0.05024 -0.01853 0.00000 0.03465 19 R19 0.00203 0.00171 -0.00020 0.03804 20 R20 0.02067 -0.02890 -0.00003 0.04006 21 R21 0.04897 0.23013 -0.00006 0.04197 22 R22 0.00210 0.00189 -0.00011 0.04648 23 R23 0.00247 0.00261 0.00042 0.04676 24 R24 0.00570 -0.00126 0.00021 0.04934 25 R25 -0.00132 -0.00133 0.00026 0.05220 26 R26 0.00061 0.00134 -0.00015 0.05887 27 R27 -0.00252 0.00430 0.00018 0.06245 28 A1 -0.00774 0.01797 0.00004 0.07220 29 A2 0.01570 -0.03408 -0.00013 0.08165 30 A3 -0.06212 0.04416 -0.00061 0.08893 31 A4 0.01253 -0.00567 -0.00060 0.09393 32 A5 -0.02076 0.03983 0.00083 0.09861 33 A6 0.12953 -0.13588 -0.00059 0.10752 34 A7 -0.01317 -0.00483 0.00016 0.11081 35 A8 -0.01073 0.00613 -0.00002 0.11288 36 A9 -0.05096 0.01713 0.00109 0.12817 37 A10 0.01084 -0.02127 -0.00028 0.13452 38 A11 -0.01948 0.03839 -0.00147 0.15602 39 A12 0.15649 -0.07931 -0.00044 0.16773 40 A13 0.00861 0.00515 -0.00081 0.18480 41 A14 -0.00578 -0.00669 0.00078 0.19103 42 A15 -0.01562 0.00249 -0.00003 0.21561 43 A16 -0.00285 0.00155 0.00029 0.22734 44 A17 -0.01126 -0.00757 0.00018 0.23465 45 A18 0.02132 0.00476 -0.00044 0.25836 46 A19 0.01059 -0.01437 0.00016 0.26699 47 A20 0.00316 0.00006 0.00090 0.29760 48 A21 -0.00255 -0.00019 -0.00007 0.30267 49 A22 -0.00061 -0.00011 -0.00004 0.31098 50 A23 -0.01408 0.01608 0.00053 0.32391 51 A24 0.02576 -0.01572 -0.00004 0.33149 52 A25 0.00599 0.00290 0.00021 0.33235 53 A26 -0.02058 0.00835 -0.00010 0.33857 54 A27 0.01647 -0.01339 -0.00024 0.34432 55 A28 0.00713 0.00792 0.00012 0.35013 56 A29 0.04448 -0.02861 0.00014 0.35271 57 A30 0.09402 -0.08683 0.00033 0.35599 58 A31 0.03243 -0.01846 0.00003 0.36163 59 A32 -0.04797 0.04297 -0.00042 0.36390 60 A33 -0.01235 0.00760 0.00005 0.37386 61 A34 -0.01262 0.00652 -0.00108 0.41537 62 A35 0.01758 -0.03189 -0.00008 0.92657 63 A36 0.11369 -0.06239 0.00012 0.93763 64 A37 0.02853 -0.01289 0.000001000.00000 65 A38 -0.03812 0.03325 0.000001000.00000 66 A39 0.00520 -0.03588 0.000001000.00000 67 A40 -0.01636 -0.00509 0.000001000.00000 68 A41 0.11749 -0.08394 0.000001000.00000 69 A42 -0.01359 0.01764 0.000001000.00000 70 A43 0.03340 0.01131 0.000001000.00000 71 A44 -0.01391 0.02786 0.000001000.00000 72 A45 -0.00160 0.01974 0.000001000.00000 73 A46 0.01097 -0.02948 0.000001000.00000 74 A47 -0.01079 -0.00826 0.000001000.00000 75 A48 0.01939 -0.00295 0.000001000.00000 76 A49 -0.00172 -0.01095 0.000001000.00000 77 A50 -0.02618 0.01219 0.000001000.00000 78 A51 -0.02424 0.01214 0.000001000.00000 79 A52 0.04988 -0.01367 0.000001000.00000 80 A53 -0.00682 -0.00258 0.000001000.00000 81 A54 0.00633 -0.00046 0.000001000.00000 82 A55 0.00695 -0.01006 0.000001000.00000 83 A56 -0.15618 0.10481 0.000001000.00000 84 A57 -0.08207 0.06074 0.000001000.00000 85 D1 0.00144 0.02267 0.000001000.00000 86 D2 -0.00065 0.04610 0.000001000.00000 87 D3 -0.17649 0.13853 0.000001000.00000 88 D4 0.01867 0.00982 0.000001000.00000 89 D5 0.01658 0.03325 0.000001000.00000 90 D6 -0.15926 0.12569 0.000001000.00000 91 D7 0.17414 -0.17913 0.000001000.00000 92 D8 0.17205 -0.15570 0.000001000.00000 93 D9 -0.00379 -0.06326 0.000001000.00000 94 D10 -0.00791 -0.03348 0.000001000.00000 95 D11 -0.00811 -0.04629 0.000001000.00000 96 D12 -0.02757 0.00047 0.000001000.00000 97 D13 -0.02777 -0.01235 0.000001000.00000 98 D14 -0.18129 0.15305 0.000001000.00000 99 D15 -0.18148 0.14023 0.000001000.00000 100 D16 -0.01541 -0.02055 0.000001000.00000 101 D17 0.00539 -0.04134 0.000001000.00000 102 D18 -0.01275 -0.02218 0.000001000.00000 103 D19 -0.01434 -0.01325 0.000001000.00000 104 D20 0.00646 -0.03403 0.000001000.00000 105 D21 -0.01168 -0.01488 0.000001000.00000 106 D22 -0.00680 -0.00170 0.000001000.00000 107 D23 0.01400 -0.02249 0.000001000.00000 108 D24 -0.00414 -0.00333 0.000001000.00000 109 D25 0.00553 -0.00476 0.000001000.00000 110 D26 0.00745 -0.00619 0.000001000.00000 111 D27 0.02217 0.00222 0.000001000.00000 112 D28 -0.00623 -0.00860 0.000001000.00000 113 D29 -0.00432 -0.01003 0.000001000.00000 114 D30 0.17885 -0.10465 0.000001000.00000 115 D31 0.18076 -0.10609 0.000001000.00000 116 D32 0.19549 -0.09767 0.000001000.00000 117 D33 -0.02662 -0.02606 0.000001000.00000 118 D34 -0.04051 -0.01066 0.000001000.00000 119 D35 -0.01931 -0.01103 0.000001000.00000 120 D36 -0.01295 -0.01414 0.000001000.00000 121 D37 -0.02684 0.00125 0.000001000.00000 122 D38 -0.00564 0.00089 0.000001000.00000 123 D39 -0.02677 -0.03508 0.000001000.00000 124 D40 -0.04066 -0.01969 0.000001000.00000 125 D41 -0.01946 -0.02006 0.000001000.00000 126 D42 0.09667 -0.05015 0.000001000.00000 127 D43 -0.09976 0.06626 0.000001000.00000 128 D44 -0.00944 -0.01803 0.000001000.00000 129 D45 -0.01119 -0.01683 0.000001000.00000 130 D46 -0.02934 -0.01776 0.000001000.00000 131 D47 -0.02547 -0.02799 0.000001000.00000 132 D48 -0.03338 -0.03295 0.000001000.00000 133 D49 -0.03077 -0.03478 0.000001000.00000 134 D50 0.01031 0.03267 0.000001000.00000 135 D51 0.01052 0.04415 0.000001000.00000 136 D52 -0.06442 0.00422 0.000001000.00000 137 D53 -0.07819 -0.00925 0.000001000.00000 138 D54 0.01762 0.01965 0.000001000.00000 139 D55 0.00385 0.00617 0.000001000.00000 140 D56 0.03324 0.04476 0.000001000.00000 141 D57 -0.10184 0.12951 0.000001000.00000 142 D58 0.02925 0.01650 0.000001000.00000 143 D59 0.07367 0.00930 0.000001000.00000 144 D60 -0.05206 0.03187 0.000001000.00000 145 D61 -0.18714 0.11663 0.000001000.00000 146 D62 -0.05605 0.00361 0.000001000.00000 147 D63 -0.01163 -0.00358 0.000001000.00000 148 D64 0.06510 -0.02137 0.000001000.00000 149 D65 0.19198 -0.13124 0.000001000.00000 150 D66 0.00309 0.01578 0.000001000.00000 151 D67 0.08034 -0.01112 0.000001000.00000 152 D68 0.20722 -0.12099 0.000001000.00000 153 D69 0.01833 0.02603 0.000001000.00000 154 D70 -0.04583 0.04158 0.000001000.00000 155 D71 0.00300 0.02584 0.000001000.00000 156 D72 -0.02049 0.03916 0.000001000.00000 157 D73 -0.14324 0.11712 0.000001000.00000 158 D74 -0.09441 0.10138 0.000001000.00000 159 D75 -0.11789 0.11471 0.000001000.00000 160 D76 0.03825 -0.02434 0.000001000.00000 161 D77 0.08708 -0.04008 0.000001000.00000 162 D78 0.06359 -0.02675 0.000001000.00000 163 D79 0.05284 -0.05655 0.000001000.00000 164 D80 0.02690 -0.03111 0.000001000.00000 165 D81 0.02995 -0.04998 0.000001000.00000 166 D82 0.13213 -0.12309 0.000001000.00000 167 D83 0.10618 -0.09764 0.000001000.00000 168 D84 0.10923 -0.11652 0.000001000.00000 169 D85 0.06371 -0.03334 0.000001000.00000 170 D86 0.03776 -0.00790 0.000001000.00000 171 D87 0.04081 -0.02677 0.000001000.00000 172 D88 -0.03801 -0.01262 0.000001000.00000 173 D89 -0.06396 0.01282 0.000001000.00000 174 D90 -0.06091 -0.00605 0.000001000.00000 175 D91 -0.03158 -0.01987 0.000001000.00000 176 D92 -0.03079 -0.03683 0.000001000.00000 177 D93 -0.00920 -0.02031 0.000001000.00000 178 D94 -0.01164 0.00030 0.000001000.00000 179 D95 -0.07044 0.02419 0.000001000.00000 180 D96 -0.06202 0.01013 0.000001000.00000 181 D97 0.00994 -0.04145 0.000001000.00000 182 D98 -0.04885 -0.01756 0.000001000.00000 183 D99 -0.04044 -0.03162 0.000001000.00000 184 D100 0.00626 -0.02113 0.000001000.00000 185 D101 -0.05254 0.00276 0.000001000.00000 186 D102 -0.04412 -0.01130 0.000001000.00000 187 D103 0.08970 -0.03898 0.000001000.00000 188 D104 0.06210 0.00667 0.000001000.00000 189 D105 0.07859 -0.00819 0.000001000.00000 RFO step: Lambda0=4.839912834D-05 Lambda=-9.45874477D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.06587430 RMS(Int)= 0.00277988 Iteration 2 RMS(Cart)= 0.00304914 RMS(Int)= 0.00121678 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00121678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64065 -0.00094 0.00000 0.00564 0.00461 2.64526 R2 2.79798 0.00041 0.00000 -0.00528 -0.00511 2.79287 R3 4.31542 0.00035 0.00000 0.03605 0.03678 4.35220 R4 2.04173 -0.00023 0.00000 -0.00124 -0.00124 2.04050 R5 2.78965 0.00112 0.00000 0.02108 0.02061 2.81026 R6 4.38071 0.00036 0.00000 -0.11760 -0.11969 4.26102 R7 2.04036 -0.00023 0.00000 -0.00148 0.00105 2.04141 R8 2.64685 0.00039 0.00000 -0.00352 -0.00359 2.64326 R9 2.27221 -0.00008 0.00000 -0.00126 -0.00126 2.27095 R10 4.84147 -0.00009 0.00000 -0.06158 -0.05962 4.78185 R11 2.64207 0.00001 0.00000 0.00906 0.00937 2.65144 R12 2.27168 0.00008 0.00000 -0.00012 -0.00012 2.27157 R13 2.65558 -0.00017 0.00000 -0.00865 -0.00822 2.64736 R14 2.62475 -0.00050 0.00000 0.00950 0.00951 2.63426 R15 2.05570 -0.00003 0.00000 -0.00059 -0.00059 2.05511 R16 2.62873 -0.00053 0.00000 0.00125 0.00164 2.63037 R17 2.05553 -0.00010 0.00000 -0.00025 -0.00025 2.05528 R18 2.86232 0.00009 0.00000 -0.00152 -0.00128 2.86104 R19 2.05551 -0.00007 0.00000 -0.00098 -0.00098 2.05453 R20 2.86364 -0.00051 0.00000 -0.00311 -0.00448 2.85916 R21 4.77384 0.00062 0.00000 0.07670 0.07506 4.84890 R22 2.05495 0.00000 0.00000 0.00009 0.00009 2.05503 R23 2.95018 -0.00123 0.00000 -0.01442 -0.01400 2.93618 R24 2.06634 0.00002 0.00000 -0.00256 -0.00168 2.06466 R25 2.07459 0.00004 0.00000 0.00088 0.00088 2.07547 R26 2.06639 -0.00004 0.00000 0.00029 0.00029 2.06667 R27 2.07415 0.00009 0.00000 0.00115 0.00115 2.07530 A1 1.86687 0.00075 0.00000 0.01267 0.01261 1.87948 A2 1.86564 -0.00007 0.00000 -0.00033 -0.00342 1.86222 A3 2.20589 -0.00023 0.00000 -0.00123 -0.00120 2.20469 A4 1.73398 -0.00070 0.00000 -0.00632 -0.00576 1.72822 A5 2.07793 -0.00023 0.00000 0.00764 0.00738 2.08531 A6 1.60432 0.00012 0.00000 -0.02666 -0.02503 1.57929 A7 1.87751 -0.00049 0.00000 -0.01314 -0.01351 1.86400 A8 1.86416 0.00011 0.00000 0.00994 0.00784 1.87200 A9 2.21155 0.00021 0.00000 -0.01173 -0.01461 2.19694 A10 1.76672 -0.00028 0.00000 -0.05237 -0.05399 1.71272 A11 2.08339 0.00028 0.00000 -0.00864 -0.00744 2.07595 A12 1.53923 0.00020 0.00000 0.09812 0.09992 1.63915 A13 1.88537 0.00008 0.00000 0.00211 0.00198 1.88735 A14 2.27925 -0.00021 0.00000 -0.00445 -0.00626 2.27299 A15 1.59746 0.00012 0.00000 0.02825 0.02526 1.62272 A16 2.11850 0.00012 0.00000 0.00217 0.00399 2.12249 A17 1.58382 -0.00025 0.00000 -0.15055 -0.15041 1.43340 A18 1.52684 -0.00010 0.00000 0.08283 0.08553 1.61237 A19 1.89860 -0.00008 0.00000 0.00162 0.00120 1.89980 A20 1.88836 -0.00026 0.00000 -0.00348 -0.00399 1.88438 A21 2.27313 0.00019 0.00000 0.00756 0.00781 2.28094 A22 2.12148 0.00007 0.00000 -0.00399 -0.00377 2.11771 A23 2.07221 -0.00036 0.00000 -0.00580 -0.00664 2.06557 A24 2.08764 0.00008 0.00000 0.00098 0.00110 2.08874 A25 2.09751 0.00027 0.00000 0.00092 0.00135 2.09886 A26 2.06724 0.00038 0.00000 0.00583 0.00538 2.07262 A27 2.08890 -0.00015 0.00000 -0.00101 -0.00098 2.08792 A28 2.09681 -0.00019 0.00000 -0.00001 0.00005 2.09686 A29 1.65257 -0.00016 0.00000 -0.00015 0.00025 1.65282 A30 1.72929 0.00009 0.00000 -0.00055 -0.00265 1.72664 A31 1.71111 0.00006 0.00000 0.01849 0.01941 1.73052 A32 2.09157 -0.00032 0.00000 -0.01573 -0.01569 2.07588 A33 2.08795 0.00002 0.00000 -0.00104 -0.00126 2.08670 A34 2.02172 0.00030 0.00000 0.00915 0.00941 2.03113 A35 1.65842 -0.00013 0.00000 0.00034 0.00041 1.65883 A36 1.71473 0.00005 0.00000 0.03843 0.03737 1.75209 A37 1.72048 0.00000 0.00000 -0.01093 -0.01087 1.70961 A38 2.08401 0.00006 0.00000 -0.01013 -0.00962 2.07439 A39 1.52830 -0.00010 0.00000 -0.02866 -0.02683 1.50147 A40 2.08793 0.00000 0.00000 -0.00064 -0.00061 2.08731 A41 2.14089 -0.00006 0.00000 0.04158 0.03745 2.17834 A42 2.02887 -0.00003 0.00000 -0.00106 -0.00156 2.02731 A43 1.42030 0.00008 0.00000 0.01703 0.01804 1.43834 A44 1.96584 0.00030 0.00000 0.00752 0.00745 1.97329 A45 1.92054 0.00051 0.00000 0.03196 0.03077 1.95131 A46 1.86281 -0.00035 0.00000 -0.01267 -0.01243 1.85038 A47 1.95707 -0.00048 0.00000 -0.01896 -0.01928 1.93779 A48 1.90734 0.00000 0.00000 -0.00334 -0.00312 1.90422 A49 1.84370 0.00001 0.00000 -0.00558 -0.00455 1.83916 A50 1.97115 0.00000 0.00000 -0.00146 -0.00290 1.96824 A51 1.93257 0.00020 0.00000 0.00140 0.00118 1.93374 A52 1.86297 -0.00028 0.00000 -0.00799 -0.00682 1.85615 A53 1.94930 -0.00012 0.00000 -0.00252 -0.00196 1.94734 A54 1.90348 0.00017 0.00000 0.00698 0.00729 1.91077 A55 1.83711 0.00002 0.00000 0.00387 0.00363 1.84075 A56 1.16098 -0.00009 0.00000 -0.09165 -0.09200 1.06898 A57 1.85181 -0.00015 0.00000 -0.00321 -0.00943 1.84238 D1 -0.02725 0.00022 0.00000 0.05007 0.04930 0.02205 D2 -1.91216 0.00069 0.00000 0.11049 0.11228 -1.79989 D3 2.61503 0.00024 0.00000 -0.02239 -0.02081 2.59422 D4 1.81710 -0.00029 0.00000 0.04794 0.04649 1.86359 D5 -0.06782 0.00018 0.00000 0.10836 0.10947 0.04165 D6 -1.82381 -0.00027 0.00000 -0.02452 -0.02362 -1.84743 D7 -2.62467 -0.00031 0.00000 0.01112 0.00950 -2.61517 D8 1.77360 0.00016 0.00000 0.07154 0.07248 1.84608 D9 0.01761 -0.00029 0.00000 -0.06134 -0.06061 -0.04300 D10 0.09282 -0.00018 0.00000 -0.03401 -0.03362 0.05920 D11 -3.07110 -0.00016 0.00000 -0.02964 -0.03077 -3.10188 D12 -1.84424 -0.00006 0.00000 -0.03490 -0.03130 -1.87554 D13 1.27503 -0.00003 0.00000 -0.03054 -0.02846 1.24657 D14 2.73744 0.00027 0.00000 -0.00189 -0.00037 2.73707 D15 -0.42648 0.00030 0.00000 0.00247 0.00247 -0.42401 D16 1.07710 -0.00028 0.00000 -0.10125 -0.10091 0.97619 D17 -1.03897 0.00007 0.00000 -0.08490 -0.08431 -1.12328 D18 -3.09712 -0.00029 0.00000 -0.09903 -0.09853 3.08754 D19 3.01513 0.00024 0.00000 -0.09006 -0.09047 2.92466 D20 0.89906 0.00059 0.00000 -0.07370 -0.07386 0.82519 D21 -1.15909 0.00024 0.00000 -0.08783 -0.08809 -1.24717 D22 -1.17595 -0.00006 0.00000 -0.08866 -0.08859 -1.26454 D23 2.99116 0.00029 0.00000 -0.07231 -0.07198 2.91918 D24 0.93302 -0.00006 0.00000 -0.08644 -0.08621 0.84681 D25 -0.04701 -0.00018 0.00000 -0.05024 -0.04944 -0.09645 D26 3.10725 0.00008 0.00000 -0.03440 -0.03311 3.07414 D27 -1.64018 0.00004 0.00000 0.09889 0.10057 -1.53961 D28 1.90506 -0.00035 0.00000 -0.06579 -0.06653 1.83853 D29 -1.22387 -0.00009 0.00000 -0.04995 -0.05020 -1.27407 D30 -2.73249 -0.00020 0.00000 0.01685 0.01715 -2.71535 D31 0.42177 0.00005 0.00000 0.03269 0.03348 0.45525 D32 1.95752 0.00002 0.00000 0.16597 0.16716 2.12468 D33 -0.95252 -0.00037 0.00000 -0.10032 -0.10152 -1.05403 D34 1.15434 -0.00032 0.00000 -0.10342 -0.10389 1.05045 D35 -3.06450 -0.00034 0.00000 -0.09763 -0.09891 3.11977 D36 -2.91474 0.00025 0.00000 -0.06786 -0.06778 -2.98252 D37 -0.80788 0.00030 0.00000 -0.07096 -0.07016 -0.87804 D38 1.25646 0.00028 0.00000 -0.06517 -0.06518 1.19129 D39 1.28098 -0.00005 0.00000 -0.07566 -0.07446 1.20652 D40 -2.89534 0.00000 0.00000 -0.07876 -0.07684 -2.97218 D41 -0.83100 -0.00003 0.00000 -0.07297 -0.07186 -0.90286 D42 1.91490 0.00034 0.00000 0.08649 0.08548 2.00038 D43 -1.77800 0.00018 0.00000 0.00523 0.00597 -1.77202 D44 0.10640 0.00006 0.00000 0.02869 0.02861 0.13501 D45 -3.04646 -0.00017 0.00000 0.01454 0.01388 -3.03258 D46 1.70948 0.00010 0.00000 0.00938 0.00617 1.71565 D47 0.19802 -0.00017 0.00000 -0.15817 -0.15876 0.03926 D48 -1.68786 -0.00024 0.00000 -0.15605 -0.15624 -1.84409 D49 2.47686 -0.00038 0.00000 -0.16383 -0.15989 2.31697 D50 -0.12343 0.00011 0.00000 0.00254 0.00222 -0.12121 D51 3.03816 0.00009 0.00000 -0.00155 -0.00048 3.03768 D52 -0.02275 0.00007 0.00000 0.04066 0.04027 0.01752 D53 -2.90314 -0.00006 0.00000 0.02031 0.02061 -2.88254 D54 2.87717 0.00004 0.00000 0.02284 0.02197 2.89913 D55 -0.00322 -0.00009 0.00000 0.00249 0.00230 -0.00092 D56 1.17765 0.00003 0.00000 0.00987 0.00928 1.18693 D57 -0.60963 0.00003 0.00000 -0.03304 -0.03240 -0.64202 D58 1.59982 -0.00009 0.00000 -0.00587 -0.00856 1.59126 D59 2.97250 -0.00005 0.00000 -0.00287 -0.00333 2.96917 D60 -1.72087 0.00008 0.00000 0.02780 0.02773 -1.69313 D61 2.77504 0.00009 0.00000 -0.01511 -0.01394 2.76110 D62 -1.29869 -0.00003 0.00000 0.01206 0.00989 -1.28880 D63 0.07398 0.00001 0.00000 0.01506 0.01513 0.08911 D64 -1.18620 -0.00012 0.00000 0.01052 0.01238 -1.17383 D65 0.61623 -0.00018 0.00000 0.00633 0.00606 0.62229 D66 -2.96658 -0.00009 0.00000 -0.01079 -0.01020 -2.97679 D67 1.69297 0.00002 0.00000 0.03082 0.03199 1.72496 D68 -2.78778 -0.00004 0.00000 0.02663 0.02567 -2.76211 D69 -0.08741 0.00005 0.00000 0.00951 0.00941 -0.07800 D70 1.21422 -0.00018 0.00000 -0.06317 -0.06368 1.15055 D71 -0.98662 -0.00018 0.00000 -0.05979 -0.05975 -1.04637 D72 -2.97732 -0.00015 0.00000 -0.06068 -0.06087 -3.03820 D73 -0.54472 0.00005 0.00000 -0.05838 -0.05819 -0.60291 D74 -2.74557 0.00005 0.00000 -0.05500 -0.05426 -2.79983 D75 1.54692 0.00007 0.00000 -0.05589 -0.05539 1.49153 D76 3.02198 0.00003 0.00000 -0.03969 -0.04009 2.98190 D77 0.82114 0.00003 0.00000 -0.03632 -0.03616 0.78498 D78 -1.16956 0.00005 0.00000 -0.03720 -0.03728 -1.20685 D79 -1.13990 0.00003 0.00000 -0.04126 -0.04103 -1.18092 D80 1.05771 0.00002 0.00000 -0.03571 -0.03639 1.02132 D81 3.05011 0.00009 0.00000 -0.03328 -0.03339 3.01672 D82 0.61512 -0.00007 0.00000 -0.02035 -0.02077 0.59435 D83 2.81273 -0.00008 0.00000 -0.01480 -0.01613 2.79660 D84 -1.47805 -0.00001 0.00000 -0.01236 -0.01314 -1.49119 D85 -1.26391 0.00007 0.00000 -0.00382 -0.00337 -1.26728 D86 0.93369 0.00006 0.00000 0.00173 0.00127 0.93496 D87 2.92610 0.00012 0.00000 0.00417 0.00427 2.93036 D88 -2.95251 0.00002 0.00000 -0.04932 -0.04854 -3.00105 D89 -0.75490 0.00000 0.00000 -0.04377 -0.04390 -0.79880 D90 1.23750 0.00007 0.00000 -0.04134 -0.04090 1.19660 D91 -1.87030 0.00000 0.00000 -0.06921 -0.06862 -1.93891 D92 0.29064 -0.00002 0.00000 -0.08742 -0.08726 0.20338 D93 2.31046 -0.00001 0.00000 -0.07197 -0.07062 2.23984 D94 -0.05070 0.00019 0.00000 0.06097 0.06134 0.01065 D95 2.14116 0.00036 0.00000 0.05967 0.05906 2.20022 D96 -2.11890 0.00043 0.00000 0.06721 0.06684 -2.05206 D97 -2.22845 -0.00034 0.00000 0.02729 0.02965 -2.19880 D98 -0.03659 -0.00017 0.00000 0.02600 0.02737 -0.00922 D99 1.98654 -0.00011 0.00000 0.03353 0.03514 2.02168 D100 2.01656 -0.00006 0.00000 0.04761 0.04836 2.06493 D101 -2.07476 0.00011 0.00000 0.04631 0.04608 -2.02868 D102 -0.05163 0.00017 0.00000 0.05385 0.05385 0.00222 D103 -0.85529 0.00003 0.00000 0.12758 0.12793 -0.72736 D104 1.34729 0.00046 0.00000 0.14789 0.14687 1.49416 D105 -2.85986 0.00020 0.00000 0.13007 0.13018 -2.72967 Item Value Threshold Converged? Maximum Force 0.001234 0.000015 NO RMS Force 0.000266 0.000010 NO Maximum Displacement 0.321982 0.000060 NO RMS Displacement 0.065853 0.000040 NO Predicted change in Energy=-6.684365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623347 0.777451 0.182048 2 6 0 -1.647142 -0.085815 0.589582 3 6 0 -0.992299 -1.326664 1.082548 4 8 0 0.380993 -1.220516 0.839019 5 6 0 0.662148 0.077468 0.386446 6 8 0 -1.469028 -2.309451 1.583570 7 8 0 1.792341 0.446849 0.209889 8 6 0 -2.982738 0.294553 -1.787747 9 6 0 -1.992034 1.190414 -2.210264 10 6 0 -0.657762 0.804198 -2.120626 11 6 0 -2.584560 -0.939122 -1.275195 12 6 0 -1.388293 -1.633021 -1.888900 13 6 0 -0.295138 -0.643043 -2.377897 14 1 0 -0.650119 1.856678 0.204157 15 1 0 -2.593058 0.211783 1.018126 16 1 0 -3.317439 -1.582687 -0.794238 17 1 0 -3.999496 0.648963 -1.635131 18 1 0 -2.248317 2.233177 -2.383038 19 1 0 0.125732 1.537090 -2.296772 20 1 0 0.682832 -0.880299 -1.949734 21 1 0 -0.170951 -0.742157 -3.464543 22 1 0 -0.965346 -2.383249 -1.216598 23 1 0 -1.773356 -2.196895 -2.749143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399810 0.000000 3 C 2.318260 1.487125 0.000000 4 O 2.330704 2.337326 1.398751 0.000000 5 C 1.477922 2.323950 2.278890 1.403080 0.000000 6 O 3.494053 2.442190 1.201734 2.272160 3.416489 7 O 2.438364 3.501134 3.414835 2.273283 1.202061 8 C 3.111271 2.753214 3.850816 4.528798 4.249639 9 C 2.786933 3.096264 4.263539 4.554335 3.876368 10 C 2.303086 3.019308 3.861711 3.733360 2.925015 11 C 2.986058 2.254835 2.871313 3.652888 3.786241 12 C 3.268691 2.933210 3.013331 3.277510 3.508173 13 C 2.945987 3.308224 3.595559 3.337540 3.012826 14 H 1.079785 2.217180 3.319989 3.306866 2.218302 15 H 2.213317 1.080265 2.221126 3.305834 3.318649 16 H 3.712347 2.635427 2.999024 4.059198 4.470709 17 H 3.836278 3.320062 4.509114 5.367033 5.113150 18 H 3.367392 3.817801 5.124483 5.405822 4.559378 19 H 2.698651 3.756054 4.568466 4.183627 3.101274 20 H 2.999789 3.536680 3.492855 2.825597 2.524972 21 H 3.976367 4.364155 4.657499 4.365102 4.024420 22 H 3.473211 3.000889 2.530449 2.718480 3.357620 23 H 4.331413 3.952174 4.006146 4.297609 4.575623 6 7 8 9 10 6 O 0.000000 7 O 4.485612 0.000000 8 C 4.520833 5.178331 0.000000 9 C 5.188041 4.553188 1.400922 0.000000 10 C 4.906529 3.400295 2.403343 1.391933 0.000000 11 C 3.360767 4.825314 1.393991 2.400076 2.732484 12 C 3.538661 4.341337 2.503603 2.905093 2.554879 13 C 4.455126 3.498866 2.906984 2.503821 1.513998 14 H 4.464306 2.820153 3.442242 2.841491 2.551939 15 H 2.817763 4.465448 2.834012 3.426581 3.734714 16 H 3.098189 5.589019 2.150143 3.384068 3.811876 17 H 5.051288 6.081967 1.087518 2.157279 3.380383 18 H 6.080850 5.122612 2.156851 1.087606 2.154230 19 H 5.691765 3.201493 3.386087 2.147696 1.087209 20 H 4.376895 2.767003 3.852650 3.392732 2.159612 21 H 5.442872 4.332401 3.434029 2.936731 2.105780 22 H 2.846065 4.201089 3.400986 3.848704 3.327415 23 H 4.344846 5.334740 2.931586 3.436870 3.262842 11 12 13 14 15 11 C 0.000000 12 C 1.513005 0.000000 13 C 2.558333 1.553758 0.000000 14 H 3.707701 4.135673 3.611318 0.000000 15 H 2.565927 3.647679 4.188572 2.672684 0.000000 16 H 1.087477 2.218653 3.539097 4.465492 2.651323 17 H 2.157223 3.477101 3.992900 4.007478 3.034628 18 H 3.376959 3.991403 3.476719 3.064240 3.971498 19 H 3.810634 3.536698 2.221867 2.637940 4.487406 20 H 3.336812 2.204507 1.093635 3.729216 4.553273 21 H 3.264590 2.181332 1.098201 4.521383 5.183717 22 H 2.170436 1.092573 2.196840 4.482733 3.791785 23 H 2.100611 1.098293 2.176559 5.139562 4.545983 16 17 18 19 20 16 H 0.000000 17 H 2.480436 0.000000 18 H 4.269440 2.477040 0.000000 19 H 4.883241 4.271305 2.475498 0.000000 20 H 4.222639 4.935768 4.298036 2.504908 0.000000 21 H 4.211580 4.465391 3.786518 2.578115 1.744326 22 H 2.520244 4.309936 4.931326 4.210259 2.347943 23 H 2.565755 3.780956 4.470476 4.213528 2.899196 21 22 23 21 H 0.000000 22 H 2.894391 0.000000 23 H 2.279421 1.742499 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399075 -0.685192 -1.133787 2 6 0 0.418027 0.714307 -1.111189 3 6 0 1.509439 1.114462 -0.183700 4 8 0 2.020649 -0.043099 0.412305 5 6 0 1.446361 -1.163435 -0.207109 6 8 0 1.929216 2.205123 0.096315 7 8 0 1.806960 -2.278672 0.059655 8 6 0 -2.297677 0.794025 -0.665332 9 6 0 -2.355422 -0.604733 -0.717533 10 6 0 -1.461501 -1.341047 0.054622 11 6 0 -1.330046 1.386799 0.144310 12 6 0 -0.984048 0.734978 1.465142 13 6 0 -1.066333 -0.815899 1.418533 14 1 0 0.099556 -1.307419 -1.963882 15 1 0 0.169689 1.364215 -1.937579 16 1 0 -1.158532 2.458691 0.079216 17 1 0 -2.819716 1.382846 -1.415972 18 1 0 -2.922824 -1.090328 -1.508190 19 1 0 -1.388130 -2.416256 -0.088782 20 1 0 -0.135191 -1.278384 1.757825 21 1 0 -1.837839 -1.162901 2.118828 22 1 0 -0.011523 1.064927 1.838029 23 1 0 -1.717333 1.112201 2.190568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959232 0.8641836 0.6648758 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.3458181775 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.65D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998989 -0.031285 -0.001548 0.032258 Ang= -5.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679129531 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496598 0.000862377 -0.002623946 2 6 0.003696473 -0.004048138 0.000638810 3 6 -0.001322769 0.001896437 -0.000792668 4 8 -0.000511878 0.000534596 0.000198364 5 6 -0.000780048 -0.000193204 0.001059551 6 8 0.000097172 -0.000106023 0.000195520 7 8 -0.000038242 0.000112830 -0.000105583 8 6 -0.000183712 0.000820047 0.000398477 9 6 -0.000427899 0.001085127 -0.000962910 10 6 -0.000857367 -0.000617729 0.000773435 11 6 -0.000547361 0.000630797 0.002766567 12 6 0.000094350 -0.001844412 -0.001946251 13 6 0.001919574 0.001796729 -0.000582958 14 1 0.000239148 0.000235407 0.000376822 15 1 -0.000881848 -0.000399698 -0.000869214 16 1 -0.000046641 -0.000174455 -0.000346837 17 1 -0.000110049 -0.000123038 -0.000000875 18 1 -0.000062182 0.000138630 -0.000003907 19 1 0.000307808 -0.000083914 0.000452181 20 1 0.000042570 0.000233683 -0.000165045 21 1 -0.000006881 -0.000239423 0.000094787 22 1 -0.001302260 -0.000328900 0.001200969 23 1 0.000185444 -0.000187727 0.000244711 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048138 RMS 0.001079471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002506509 RMS 0.000383703 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01869 0.00129 0.00233 0.00685 0.00823 Eigenvalues --- 0.01202 0.01295 0.01337 0.01421 0.01723 Eigenvalues --- 0.01844 0.01971 0.01996 0.02408 0.02766 Eigenvalues --- 0.03024 0.03317 0.03416 0.03768 0.03976 Eigenvalues --- 0.04171 0.04637 0.04672 0.04931 0.05187 Eigenvalues --- 0.05883 0.06218 0.07238 0.08174 0.08839 Eigenvalues --- 0.09420 0.09838 0.10672 0.11082 0.11254 Eigenvalues --- 0.12781 0.13505 0.15564 0.16755 0.18486 Eigenvalues --- 0.19035 0.21584 0.22771 0.23439 0.25808 Eigenvalues --- 0.26665 0.29764 0.30248 0.31025 0.32367 Eigenvalues --- 0.33151 0.33220 0.33498 0.34424 0.35015 Eigenvalues --- 0.35256 0.35555 0.36175 0.36357 0.37413 Eigenvalues --- 0.41538 0.92652 0.937611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.53156 0.44314 0.22570 -0.17407 -0.16202 D14 D3 D15 D6 A6 1 0.14565 0.14199 0.13521 0.13054 -0.12759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06955 -0.06355 -0.00106 -0.01869 2 R2 0.01498 -0.00683 0.00036 0.00129 3 R3 -0.29528 0.53156 -0.00020 0.00233 4 R4 0.00605 -0.01061 0.00078 0.00685 5 R5 0.00631 0.02406 0.00019 0.00823 6 R6 -0.28144 0.44314 0.00010 0.01202 7 R7 0.01320 -0.00953 0.00004 0.01295 8 R8 0.00268 -0.01394 -0.00038 0.01337 9 R9 -0.00117 -0.00045 0.00010 0.01421 10 R10 0.24595 0.08204 -0.00027 0.01723 11 R11 0.00126 0.00115 0.00042 0.01844 12 R12 -0.00126 0.00114 -0.00020 0.01971 13 R13 -0.05100 0.09966 -0.00066 0.01996 14 R14 0.06233 -0.06869 -0.00090 0.02408 15 R15 -0.00046 0.00026 -0.00015 0.02766 16 R16 0.05977 -0.08158 0.00103 0.03024 17 R17 -0.00048 -0.00047 0.00053 0.03317 18 R18 0.04670 -0.01650 -0.00028 0.03416 19 R19 0.00231 0.00174 0.00001 0.03768 20 R20 0.02420 -0.02881 -0.00010 0.03976 21 R21 0.01423 0.22570 -0.00024 0.04171 22 R22 0.00224 0.00205 -0.00029 0.04637 23 R23 0.00202 0.00395 0.00038 0.04672 24 R24 0.00516 -0.00434 -0.00010 0.04931 25 R25 -0.00156 -0.00040 -0.00034 0.05187 26 R26 0.00067 0.00250 0.00028 0.05883 27 R27 -0.00272 0.00347 -0.00025 0.06218 28 A1 -0.01016 0.01191 0.00046 0.07238 29 A2 0.01581 -0.02953 0.00016 0.08174 30 A3 -0.05935 0.03804 0.00064 0.08839 31 A4 0.02117 -0.00354 0.00083 0.09420 32 A5 -0.01909 0.03693 -0.00100 0.09838 33 A6 0.13037 -0.12759 0.00057 0.10672 34 A7 -0.01000 -0.00265 -0.00019 0.11082 35 A8 -0.01102 -0.00091 0.00029 0.11254 36 A9 -0.05996 0.02574 -0.00134 0.12781 37 A10 0.02057 -0.00952 0.00010 0.13505 38 A11 -0.02463 0.04299 0.00203 0.15564 39 A12 0.14711 -0.09604 0.00081 0.16755 40 A13 0.00719 0.00406 0.00102 0.18486 41 A14 -0.00546 -0.00280 -0.00147 0.19035 42 A15 -0.02397 -0.00801 -0.00074 0.21584 43 A16 -0.00171 -0.00102 0.00065 0.22771 44 A17 0.01612 0.01109 -0.00073 0.23439 45 A18 0.00992 0.00597 -0.00015 0.25808 46 A19 0.01202 -0.01490 -0.00041 0.26665 47 A20 0.00328 0.00530 -0.00195 0.29764 48 A21 -0.00368 -0.00331 -0.00018 0.30248 49 A22 0.00039 -0.00216 -0.00031 0.31025 50 A23 -0.01496 0.02430 -0.00093 0.32367 51 A24 0.02744 -0.02037 -0.00015 0.33151 52 A25 0.00744 -0.00042 -0.00035 0.33220 53 A26 -0.02157 0.00633 0.00052 0.33498 54 A27 0.01766 -0.01317 0.00015 0.34424 55 A28 0.00745 0.00791 -0.00030 0.35015 56 A29 0.04800 -0.02277 -0.00029 0.35256 57 A30 0.09315 -0.08696 -0.00049 0.35555 58 A31 0.03301 -0.01482 -0.00005 0.36175 59 A32 -0.04796 0.03927 0.00058 0.36357 60 A33 -0.01388 0.00981 0.00039 0.37413 61 A34 -0.01574 0.00634 0.00133 0.41538 62 A35 0.02075 -0.02293 0.00001 0.92652 63 A36 0.10905 -0.07117 -0.00008 0.93761 64 A37 0.03143 -0.01683 0.000001000.00000 65 A38 -0.04023 0.02772 0.000001000.00000 66 A39 0.01424 -0.02281 0.000001000.00000 67 A40 -0.01659 -0.00595 0.000001000.00000 68 A41 0.10809 -0.08981 0.000001000.00000 69 A42 -0.01638 0.02831 0.000001000.00000 70 A43 0.03429 -0.00003 0.000001000.00000 71 A44 -0.01279 0.02448 0.000001000.00000 72 A45 -0.00330 0.01443 0.000001000.00000 73 A46 0.01084 -0.02255 0.000001000.00000 74 A47 -0.01311 -0.00701 0.000001000.00000 75 A48 0.02026 -0.00371 0.000001000.00000 76 A49 0.00137 -0.00940 0.000001000.00000 77 A50 -0.02803 0.01822 0.000001000.00000 78 A51 -0.02259 0.00793 0.000001000.00000 79 A52 0.04937 -0.00988 0.000001000.00000 80 A53 -0.00640 -0.00710 0.000001000.00000 81 A54 0.00712 -0.00314 0.000001000.00000 82 A55 0.00626 -0.00820 0.000001000.00000 83 A56 -0.14408 0.11670 0.000001000.00000 84 A57 -0.08302 0.07157 0.000001000.00000 85 D1 -0.00604 0.01334 0.000001000.00000 86 D2 -0.02073 0.02539 0.000001000.00000 87 D3 -0.17701 0.14199 0.000001000.00000 88 D4 0.02023 0.00190 0.000001000.00000 89 D5 0.00553 0.01395 0.000001000.00000 90 D6 -0.15074 0.13054 0.000001000.00000 91 D7 0.17827 -0.17407 0.000001000.00000 92 D8 0.16357 -0.16202 0.000001000.00000 93 D9 0.00729 -0.04542 0.000001000.00000 94 D10 -0.00430 -0.02768 0.000001000.00000 95 D11 -0.00502 -0.03813 0.000001000.00000 96 D12 -0.02706 0.00243 0.000001000.00000 97 D13 -0.02778 -0.00801 0.000001000.00000 98 D14 -0.18770 0.14565 0.000001000.00000 99 D15 -0.18841 0.13521 0.000001000.00000 100 D16 -0.00308 -0.01219 0.000001000.00000 101 D17 0.01783 -0.03111 0.000001000.00000 102 D18 0.00035 -0.01033 0.000001000.00000 103 D19 -0.00135 -0.00921 0.000001000.00000 104 D20 0.01957 -0.02813 0.000001000.00000 105 D21 0.00209 -0.00734 0.000001000.00000 106 D22 0.00591 0.00401 0.000001000.00000 107 D23 0.02682 -0.01492 0.000001000.00000 108 D24 0.00934 0.00587 0.000001000.00000 109 D25 0.01430 0.00470 0.000001000.00000 110 D26 0.01321 -0.00505 0.000001000.00000 111 D27 0.00502 -0.00441 0.000001000.00000 112 D28 0.00750 -0.00058 0.000001000.00000 113 D29 0.00641 -0.01033 0.000001000.00000 114 D30 0.18531 -0.10811 0.000001000.00000 115 D31 0.18422 -0.11786 0.000001000.00000 116 D32 0.17603 -0.11723 0.000001000.00000 117 D33 -0.01276 -0.00735 0.000001000.00000 118 D34 -0.02604 0.00035 0.000001000.00000 119 D35 -0.00605 0.00683 0.000001000.00000 120 D36 -0.00691 -0.00057 0.000001000.00000 121 D37 -0.02019 0.00712 0.000001000.00000 122 D38 -0.00020 0.01361 0.000001000.00000 123 D39 -0.01511 -0.02338 0.000001000.00000 124 D40 -0.02839 -0.01568 0.000001000.00000 125 D41 -0.00840 -0.00920 0.000001000.00000 126 D42 0.08294 -0.07012 0.000001000.00000 127 D43 -0.10438 0.05871 0.000001000.00000 128 D44 -0.01545 -0.02417 0.000001000.00000 129 D45 -0.01456 -0.01548 0.000001000.00000 130 D46 -0.03659 -0.02960 0.000001000.00000 131 D47 0.00081 -0.01974 0.000001000.00000 132 D48 -0.00970 -0.02498 0.000001000.00000 133 D49 -0.00603 -0.02272 0.000001000.00000 134 D50 0.01238 0.03189 0.000001000.00000 135 D51 0.01307 0.04119 0.000001000.00000 136 D52 -0.06517 0.00124 0.000001000.00000 137 D53 -0.08246 -0.00481 0.000001000.00000 138 D54 0.02041 0.01617 0.000001000.00000 139 D55 0.00312 0.01012 0.000001000.00000 140 D56 0.02730 0.03507 0.000001000.00000 141 D57 -0.10264 0.12510 0.000001000.00000 142 D58 0.02161 0.01283 0.000001000.00000 143 D59 0.07298 0.00037 0.000001000.00000 144 D60 -0.06185 0.02309 0.000001000.00000 145 D61 -0.19179 0.11312 0.000001000.00000 146 D62 -0.06754 0.00085 0.000001000.00000 147 D63 -0.01617 -0.01161 0.000001000.00000 148 D64 0.06472 -0.01872 0.000001000.00000 149 D65 0.19097 -0.12482 0.000001000.00000 150 D66 0.00021 0.01019 0.000001000.00000 151 D67 0.08352 -0.01563 0.000001000.00000 152 D68 0.20977 -0.12173 0.000001000.00000 153 D69 0.01902 0.01328 0.000001000.00000 154 D70 -0.04002 0.04746 0.000001000.00000 155 D71 0.00804 0.03655 0.000001000.00000 156 D72 -0.01526 0.04772 0.000001000.00000 157 D73 -0.13882 0.11528 0.000001000.00000 158 D74 -0.09075 0.10438 0.000001000.00000 159 D75 -0.11405 0.11554 0.000001000.00000 160 D76 0.04515 -0.01605 0.000001000.00000 161 D77 0.09322 -0.02695 0.000001000.00000 162 D78 0.06992 -0.01579 0.000001000.00000 163 D79 0.05844 -0.05520 0.000001000.00000 164 D80 0.02766 -0.03310 0.000001000.00000 165 D81 0.03381 -0.04992 0.000001000.00000 166 D82 0.13633 -0.11667 0.000001000.00000 167 D83 0.10554 -0.09458 0.000001000.00000 168 D84 0.11169 -0.11139 0.000001000.00000 169 D85 0.06687 -0.03799 0.000001000.00000 170 D86 0.03609 -0.01589 0.000001000.00000 171 D87 0.04224 -0.03271 0.000001000.00000 172 D88 -0.03315 -0.00522 0.000001000.00000 173 D89 -0.06393 0.01688 0.000001000.00000 174 D90 -0.05778 0.00006 0.000001000.00000 175 D91 -0.02225 -0.01376 0.000001000.00000 176 D92 -0.02286 -0.02909 0.000001000.00000 177 D93 0.00295 -0.01215 0.000001000.00000 178 D94 -0.01798 -0.00403 0.000001000.00000 179 D95 -0.07529 0.01521 0.000001000.00000 180 D96 -0.06699 -0.00099 0.000001000.00000 181 D97 0.00734 -0.03721 0.000001000.00000 182 D98 -0.04998 -0.01796 0.000001000.00000 183 D99 -0.04168 -0.03416 0.000001000.00000 184 D100 0.00112 -0.01960 0.000001000.00000 185 D101 -0.05620 -0.00036 0.000001000.00000 186 D102 -0.04790 -0.01655 0.000001000.00000 187 D103 0.06822 -0.04684 0.000001000.00000 188 D104 0.03812 -0.00838 0.000001000.00000 189 D105 0.05625 -0.02188 0.000001000.00000 RFO step: Lambda0=5.963827391D-05 Lambda=-4.40465646D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02253634 RMS(Int)= 0.00036972 Iteration 2 RMS(Cart)= 0.00037630 RMS(Int)= 0.00018334 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64526 0.00073 0.00000 -0.00299 -0.00309 2.64216 R2 2.79287 -0.00077 0.00000 0.00184 0.00190 2.79477 R3 4.35220 -0.00054 0.00000 -0.00428 -0.00412 4.34808 R4 2.04050 0.00024 0.00000 0.00051 0.00051 2.04100 R5 2.81026 -0.00251 0.00000 -0.01370 -0.01380 2.79646 R6 4.26102 -0.00054 0.00000 0.05151 0.05126 4.31228 R7 2.04141 0.00066 0.00000 -0.00124 -0.00082 2.04059 R8 2.64326 -0.00038 0.00000 0.00104 0.00104 2.64429 R9 2.27095 0.00013 0.00000 0.00078 0.00078 2.27172 R10 4.78185 0.00000 0.00000 0.00284 0.00314 4.78499 R11 2.65144 -0.00017 0.00000 -0.00408 -0.00397 2.64747 R12 2.27157 0.00002 0.00000 0.00017 0.00017 2.27173 R13 2.64736 0.00048 0.00000 0.00533 0.00539 2.65274 R14 2.63426 0.00106 0.00000 -0.00388 -0.00388 2.63038 R15 2.05511 0.00006 0.00000 0.00028 0.00028 2.05539 R16 2.63037 0.00083 0.00000 -0.00121 -0.00115 2.62922 R17 2.05528 0.00015 0.00000 0.00018 0.00018 2.05546 R18 2.86104 0.00016 0.00000 0.00051 0.00049 2.86153 R19 2.05453 0.00009 0.00000 0.00051 0.00051 2.05504 R20 2.85916 0.00092 0.00000 0.00385 0.00371 2.86287 R21 4.84890 -0.00081 0.00000 -0.03995 -0.04032 4.80858 R22 2.05503 -0.00002 0.00000 0.00002 0.00002 2.05506 R23 2.93618 0.00200 0.00000 0.00854 0.00852 2.94470 R24 2.06466 0.00036 0.00000 0.00145 0.00155 2.06621 R25 2.07547 -0.00016 0.00000 -0.00078 -0.00078 2.07469 R26 2.06667 -0.00008 0.00000 -0.00015 -0.00015 2.06652 R27 2.07530 -0.00007 0.00000 -0.00034 -0.00034 2.07496 A1 1.87948 -0.00069 0.00000 -0.00668 -0.00671 1.87276 A2 1.86222 0.00014 0.00000 0.00214 0.00179 1.86401 A3 2.20469 0.00030 0.00000 0.00218 0.00216 2.20685 A4 1.72822 0.00075 0.00000 0.00728 0.00737 1.73559 A5 2.08531 0.00012 0.00000 -0.00306 -0.00307 2.08225 A6 1.57929 -0.00025 0.00000 0.00572 0.00588 1.58517 A7 1.86400 0.00070 0.00000 0.00776 0.00776 1.87176 A8 1.87200 0.00003 0.00000 -0.00213 -0.00248 1.86952 A9 2.19694 -0.00021 0.00000 0.00783 0.00714 2.20408 A10 1.71272 0.00034 0.00000 0.02428 0.02395 1.73667 A11 2.07595 -0.00048 0.00000 0.00288 0.00301 2.07896 A12 1.63915 -0.00036 0.00000 -0.04811 -0.04774 1.59141 A13 1.88735 -0.00009 0.00000 -0.00070 -0.00069 1.88666 A14 2.27299 0.00006 0.00000 0.00282 0.00253 2.27552 A15 1.62272 0.00017 0.00000 -0.01169 -0.01201 1.61071 A16 2.12249 0.00003 0.00000 -0.00194 -0.00169 2.12080 A17 1.43340 0.00020 0.00000 0.05495 0.05496 1.48837 A18 1.61237 -0.00009 0.00000 -0.02819 -0.02785 1.58451 A19 1.89980 0.00016 0.00000 -0.00105 -0.00114 1.89865 A20 1.88438 -0.00008 0.00000 0.00185 0.00180 1.88617 A21 2.28094 -0.00013 0.00000 -0.00372 -0.00369 2.27725 A22 2.11771 0.00021 0.00000 0.00186 0.00188 2.11959 A23 2.06557 0.00026 0.00000 0.00371 0.00358 2.06915 A24 2.08874 0.00002 0.00000 -0.00022 -0.00019 2.08854 A25 2.09886 -0.00026 0.00000 -0.00155 -0.00150 2.09736 A26 2.07262 -0.00040 0.00000 -0.00278 -0.00285 2.06977 A27 2.08792 0.00013 0.00000 0.00072 0.00072 2.08864 A28 2.09686 0.00023 0.00000 0.00059 0.00062 2.09748 A29 1.65282 0.00009 0.00000 -0.00154 -0.00151 1.65132 A30 1.72664 -0.00009 0.00000 0.00031 0.00007 1.72672 A31 1.73052 -0.00012 0.00000 -0.01092 -0.01079 1.71973 A32 2.07588 0.00058 0.00000 0.00813 0.00813 2.08401 A33 2.08670 -0.00012 0.00000 0.00114 0.00110 2.08780 A34 2.03113 -0.00040 0.00000 -0.00377 -0.00379 2.02734 A35 1.65883 0.00000 0.00000 -0.00145 -0.00145 1.65738 A36 1.75209 -0.00013 0.00000 -0.01862 -0.01865 1.73344 A37 1.70961 0.00017 0.00000 0.00633 0.00627 1.71588 A38 2.07439 0.00010 0.00000 0.00776 0.00775 2.08215 A39 1.50147 -0.00010 0.00000 0.00570 0.00604 1.50751 A40 2.08731 -0.00004 0.00000 -0.00042 -0.00043 2.08689 A41 2.17834 0.00010 0.00000 -0.01583 -0.01643 2.16191 A42 2.02731 -0.00008 0.00000 -0.00111 -0.00114 2.02617 A43 1.43834 0.00003 0.00000 -0.00447 -0.00438 1.43396 A44 1.97329 -0.00038 0.00000 -0.00383 -0.00377 1.96952 A45 1.95131 -0.00072 0.00000 -0.01648 -0.01643 1.93488 A46 1.85038 0.00036 0.00000 0.00681 0.00675 1.85714 A47 1.93779 0.00069 0.00000 0.01151 0.01118 1.94897 A48 1.90422 0.00008 0.00000 0.00192 0.00199 1.90621 A49 1.83916 0.00000 0.00000 0.00060 0.00078 1.83993 A50 1.96824 -0.00014 0.00000 0.00183 0.00166 1.96990 A51 1.93374 -0.00018 0.00000 -0.00043 -0.00046 1.93329 A52 1.85615 0.00028 0.00000 0.00252 0.00265 1.85880 A53 1.94734 0.00023 0.00000 0.00191 0.00194 1.94928 A54 1.91077 -0.00011 0.00000 -0.00497 -0.00490 1.90587 A55 1.84075 -0.00008 0.00000 -0.00116 -0.00119 1.83956 A56 1.06898 0.00012 0.00000 0.04305 0.04305 1.11203 A57 1.84238 -0.00008 0.00000 0.01777 0.01691 1.85928 D1 0.02205 -0.00017 0.00000 -0.01663 -0.01675 0.00530 D2 -1.79989 -0.00083 0.00000 -0.04603 -0.04573 -1.84561 D3 2.59422 -0.00025 0.00000 0.01669 0.01696 2.61118 D4 1.86359 0.00046 0.00000 -0.01024 -0.01043 1.85316 D5 0.04165 -0.00020 0.00000 -0.03964 -0.03941 0.00224 D6 -1.84743 0.00038 0.00000 0.02308 0.02327 -1.82415 D7 -2.61517 0.00039 0.00000 0.00021 -0.00003 -2.61520 D8 1.84608 -0.00027 0.00000 -0.02919 -0.02901 1.81707 D9 -0.04300 0.00031 0.00000 0.03353 0.03368 -0.00933 D10 0.05920 0.00014 0.00000 0.01109 0.01113 0.07033 D11 -3.10188 0.00017 0.00000 0.01064 0.01048 -3.09139 D12 -1.87554 -0.00012 0.00000 0.00778 0.00821 -1.86733 D13 1.24657 -0.00008 0.00000 0.00733 0.00757 1.25413 D14 2.73707 -0.00029 0.00000 -0.00250 -0.00228 2.73479 D15 -0.42401 -0.00026 0.00000 -0.00295 -0.00293 -0.42694 D16 0.97619 0.00041 0.00000 0.03713 0.03713 1.01332 D17 -1.12328 -0.00019 0.00000 0.02906 0.02909 -1.09419 D18 3.08754 0.00029 0.00000 0.03585 0.03588 3.12342 D19 2.92466 0.00000 0.00000 0.03332 0.03323 2.95789 D20 0.82519 -0.00060 0.00000 0.02525 0.02519 0.85039 D21 -1.24717 -0.00013 0.00000 0.03204 0.03198 -1.21519 D22 -1.26454 0.00015 0.00000 0.03203 0.03203 -1.23251 D23 2.91918 -0.00045 0.00000 0.02396 0.02400 2.94318 D24 0.84681 0.00003 0.00000 0.03074 0.03079 0.87759 D25 -0.09645 0.00015 0.00000 0.01702 0.01714 -0.07931 D26 3.07414 -0.00016 0.00000 0.00973 0.00984 3.08398 D27 -1.53961 -0.00012 0.00000 -0.03701 -0.03680 -1.57641 D28 1.83853 0.00049 0.00000 0.02597 0.02594 1.86447 D29 -1.27407 0.00019 0.00000 0.01868 0.01865 -1.25542 D30 -2.71535 0.00016 0.00000 -0.01531 -0.01515 -2.73049 D31 0.45525 -0.00015 0.00000 -0.02261 -0.02244 0.43281 D32 2.12468 -0.00011 0.00000 -0.06935 -0.06908 2.05560 D33 -1.05403 0.00035 0.00000 0.03678 0.03653 -1.01750 D34 1.05045 0.00042 0.00000 0.04053 0.04037 1.09082 D35 3.11977 0.00036 0.00000 0.03635 0.03611 -3.12730 D36 -2.98252 -0.00054 0.00000 0.01962 0.01947 -2.96305 D37 -0.87804 -0.00047 0.00000 0.02336 0.02331 -0.85473 D38 1.19129 -0.00054 0.00000 0.01919 0.01905 1.21033 D39 1.20652 -0.00004 0.00000 0.02259 0.02279 1.22932 D40 -2.97218 0.00004 0.00000 0.02634 0.02663 -2.94555 D41 -0.90286 -0.00003 0.00000 0.02216 0.02237 -0.88049 D42 2.00038 -0.00035 0.00000 -0.03936 -0.03946 1.96092 D43 -1.77202 -0.00009 0.00000 -0.00080 -0.00065 -1.77268 D44 0.13501 -0.00006 0.00000 -0.01045 -0.01045 0.12456 D45 -3.03258 0.00021 0.00000 -0.00382 -0.00385 -3.03643 D46 1.71565 0.00020 0.00000 -0.00483 -0.00517 1.71047 D47 0.03926 0.00021 0.00000 0.05539 0.05541 0.09467 D48 -1.84409 0.00032 0.00000 0.05404 0.05419 -1.78990 D49 2.31697 0.00028 0.00000 0.05413 0.05470 2.37167 D50 -0.12121 -0.00004 0.00000 -0.00001 -0.00006 -0.12127 D51 3.03768 -0.00007 0.00000 0.00047 0.00059 3.03827 D52 0.01752 -0.00009 0.00000 -0.01387 -0.01388 0.00364 D53 -2.88254 0.00005 0.00000 -0.00717 -0.00710 -2.88963 D54 2.89913 -0.00004 0.00000 -0.00585 -0.00594 2.89320 D55 -0.00092 0.00011 0.00000 0.00085 0.00084 -0.00008 D56 1.18693 -0.00006 0.00000 -0.00228 -0.00230 1.18462 D57 -0.64202 0.00006 0.00000 0.01846 0.01854 -0.62348 D58 1.59126 0.00015 0.00000 0.00591 0.00551 1.59677 D59 2.96917 0.00013 0.00000 0.00416 0.00407 2.97324 D60 -1.69313 -0.00016 0.00000 -0.01055 -0.01049 -1.70362 D61 2.76110 -0.00003 0.00000 0.01018 0.01036 2.77146 D62 -1.28880 0.00006 0.00000 -0.00236 -0.00267 -1.29147 D63 0.08911 0.00004 0.00000 -0.00411 -0.00412 0.08499 D64 -1.17383 0.00014 0.00000 -0.00621 -0.00597 -1.17980 D65 0.62229 0.00020 0.00000 -0.00504 -0.00505 0.61724 D66 -2.97679 0.00025 0.00000 0.00724 0.00733 -2.96946 D67 1.72496 -0.00002 0.00000 -0.01293 -0.01277 1.71219 D68 -2.76211 0.00004 0.00000 -0.01176 -0.01186 -2.77397 D69 -0.07800 0.00009 0.00000 0.00052 0.00052 -0.07748 D70 1.15055 0.00015 0.00000 0.01866 0.01853 1.16907 D71 -1.04637 0.00009 0.00000 0.01505 0.01502 -1.03135 D72 -3.03820 0.00011 0.00000 0.01525 0.01520 -3.02300 D73 -0.60291 -0.00005 0.00000 0.01815 0.01812 -0.58480 D74 -2.79983 -0.00011 0.00000 0.01454 0.01461 -2.78522 D75 1.49153 -0.00009 0.00000 0.01474 0.01478 1.50632 D76 2.98190 -0.00016 0.00000 0.00511 0.00503 2.98693 D77 0.78498 -0.00021 0.00000 0.00150 0.00153 0.78651 D78 -1.20685 -0.00019 0.00000 0.00170 0.00170 -1.20514 D79 -1.18092 0.00003 0.00000 0.00589 0.00596 -1.17496 D80 1.02132 0.00006 0.00000 0.00488 0.00471 1.02603 D81 3.01672 -0.00010 0.00000 0.00129 0.00128 3.01800 D82 0.59435 -0.00002 0.00000 -0.00467 -0.00474 0.58961 D83 2.79660 0.00002 0.00000 -0.00568 -0.00599 2.79060 D84 -1.49119 -0.00014 0.00000 -0.00927 -0.00942 -1.50061 D85 -1.26728 -0.00004 0.00000 -0.00743 -0.00738 -1.27466 D86 0.93496 -0.00001 0.00000 -0.00844 -0.00863 0.92633 D87 2.93036 -0.00017 0.00000 -0.01204 -0.01206 2.91830 D88 -3.00105 -0.00008 0.00000 0.00922 0.00933 -2.99172 D89 -0.79880 -0.00004 0.00000 0.00821 0.00807 -0.79073 D90 1.19660 -0.00020 0.00000 0.00462 0.00464 1.20124 D91 -1.93891 -0.00002 0.00000 0.02164 0.02175 -1.91716 D92 0.20338 0.00007 0.00000 0.03019 0.03024 0.23362 D93 2.23984 0.00001 0.00000 0.02247 0.02269 2.26252 D94 0.01065 -0.00019 0.00000 -0.01290 -0.01281 -0.00217 D95 2.20022 -0.00035 0.00000 -0.01052 -0.01057 2.18965 D96 -2.05206 -0.00038 0.00000 -0.01389 -0.01391 -2.06597 D97 -2.19880 0.00052 0.00000 0.00295 0.00321 -2.19558 D98 -0.00922 0.00036 0.00000 0.00532 0.00546 -0.00377 D99 2.02168 0.00033 0.00000 0.00196 0.00212 2.02380 D100 2.06493 0.00008 0.00000 -0.00547 -0.00539 2.05954 D101 -2.02868 -0.00008 0.00000 -0.00310 -0.00314 -2.03183 D102 0.00222 -0.00011 0.00000 -0.00646 -0.00648 -0.00426 D103 -0.72736 -0.00010 0.00000 -0.04504 -0.04514 -0.77250 D104 1.49416 -0.00063 0.00000 -0.05397 -0.05427 1.43989 D105 -2.72967 -0.00017 0.00000 -0.04541 -0.04558 -2.77526 Item Value Threshold Converged? Maximum Force 0.002507 0.000015 NO RMS Force 0.000384 0.000010 NO Maximum Displacement 0.109435 0.000060 NO RMS Displacement 0.022512 0.000040 NO Predicted change in Energy=-2.053954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626192 0.780376 0.179368 2 6 0 -1.627902 -0.103563 0.591819 3 6 0 -0.957642 -1.329434 1.079531 4 8 0 0.416298 -1.193542 0.851802 5 6 0 0.672272 0.107890 0.400692 6 8 0 -1.417297 -2.324283 1.573640 7 8 0 1.794867 0.504760 0.235055 8 6 0 -2.987490 0.308841 -1.790538 9 6 0 -1.985572 1.196652 -2.213064 10 6 0 -0.657028 0.793748 -2.121294 11 6 0 -2.608110 -0.934858 -1.293779 12 6 0 -1.413373 -1.642226 -1.899881 13 6 0 -0.301237 -0.657010 -2.369670 14 1 0 -0.673398 1.859164 0.201801 15 1 0 -2.590404 0.166796 0.999906 16 1 0 -3.350039 -1.571621 -0.817641 17 1 0 -3.999577 0.674778 -1.633097 18 1 0 -2.229160 2.243536 -2.379785 19 1 0 0.136998 1.517605 -2.289111 20 1 0 0.667978 -0.900127 -1.925398 21 1 0 -0.159839 -0.762321 -3.453442 22 1 0 -1.019916 -2.398344 -1.215056 23 1 0 -1.790613 -2.201110 -2.766299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398173 0.000000 3 C 2.317639 1.479821 0.000000 4 O 2.331374 2.331180 1.399299 0.000000 5 C 1.478929 2.317767 2.276695 1.400981 0.000000 6 O 3.494102 2.437196 1.202144 2.271936 3.414318 7 O 2.437333 3.494666 3.413754 2.272677 1.202149 8 C 3.111045 2.773839 3.878340 4.563429 4.270331 9 C 2.782971 3.112211 4.275387 4.568962 3.883459 10 C 2.300907 3.018070 3.852733 3.733719 2.932210 11 C 3.006691 2.281959 2.917591 3.717187 3.836595 12 C 3.288150 2.936337 3.030252 3.334783 3.564471 13 C 2.944362 3.291924 3.574913 3.343741 3.034418 14 H 1.080053 2.217090 3.319392 3.305896 2.217509 15 H 2.215377 1.079833 2.216068 3.303439 3.317768 16 H 3.734336 2.665995 3.062920 4.137062 4.525934 17 H 3.830914 3.343786 4.541870 5.400490 5.126775 18 H 3.355534 3.834164 5.133199 5.408799 4.550861 19 H 2.686885 3.747375 4.544405 4.158565 3.083643 20 H 2.988144 3.498852 3.443333 2.803976 2.535116 21 H 3.974256 4.353540 4.637451 4.364976 4.037824 22 H 3.493379 2.983365 2.532109 2.790369 3.428607 23 H 4.349953 3.962718 4.030393 4.356180 4.628943 6 7 8 9 10 6 O 0.000000 7 O 4.484784 0.000000 8 C 4.551543 5.197341 0.000000 9 C 5.201831 4.556723 1.403772 0.000000 10 C 4.894146 3.412871 2.403244 1.391323 0.000000 11 C 3.401563 4.878119 1.391936 2.403326 2.734882 12 C 3.539854 4.411384 2.509275 2.912855 2.560284 13 C 4.424373 3.539485 2.912768 2.509497 1.514259 14 H 4.465037 2.815644 3.424607 2.827064 2.555807 15 H 2.812619 4.464283 2.822133 3.427770 3.724635 16 H 3.165473 5.647087 2.148048 3.387081 3.814026 17 H 5.093692 6.090524 1.087666 2.159845 3.380106 18 H 6.095380 5.104266 2.159935 1.087702 2.154135 19 H 5.665403 3.185247 3.387051 2.148045 1.087479 20 H 4.315074 2.812676 3.852562 3.394195 2.159451 21 H 5.412253 4.362498 3.450833 2.951172 2.107882 22 H 2.817840 4.295793 3.395788 3.853896 3.338025 23 H 4.357707 5.402363 2.946944 3.448024 3.266531 11 12 13 14 15 11 C 0.000000 12 C 1.514967 0.000000 13 C 2.560548 1.558268 0.000000 14 H 3.713008 4.150224 3.616918 0.000000 15 H 2.544592 3.614793 4.156078 2.678804 0.000000 16 H 1.087490 2.219663 3.541258 4.469223 2.627284 17 H 2.154587 3.482547 3.999240 3.979081 3.029277 18 H 3.380118 3.999370 3.482838 3.038540 3.983172 19 H 3.813251 3.541142 2.219796 2.641599 4.481188 20 H 3.336600 2.209838 1.093554 3.733357 4.506971 21 H 3.269242 2.181544 1.098019 4.527331 5.157831 22 H 2.161099 1.093393 2.209497 4.500437 3.735296 23 H 2.107134 1.097880 2.181697 5.152049 4.520061 16 17 18 19 20 16 H 0.000000 17 H 2.476526 0.000000 18 H 4.272246 2.480508 0.000000 19 H 4.885487 4.272232 2.476672 0.000000 20 H 4.221670 4.934757 4.299127 2.501930 0.000000 21 H 4.216609 4.485810 3.803946 2.577178 1.743327 22 H 2.504173 4.300839 4.936184 4.222168 2.366057 23 H 2.573973 3.799263 4.482923 4.215713 2.905915 21 22 23 21 H 0.000000 22 H 2.902874 0.000000 23 H 2.280724 1.743339 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412879 -0.697355 -1.113899 2 6 0 0.415966 0.700802 -1.107810 3 6 0 1.493818 1.133110 -0.190632 4 8 0 2.038864 -0.008154 0.408100 5 6 0 1.482940 -1.143554 -0.195690 6 8 0 1.890620 2.235096 0.080155 7 8 0 1.869518 -2.249633 0.073210 8 6 0 -2.327957 0.715653 -0.701794 9 6 0 -2.339907 -0.688064 -0.705227 10 6 0 -1.426247 -1.363619 0.097663 11 6 0 -1.399324 1.371128 0.101623 12 6 0 -1.031584 0.776904 1.445793 13 6 0 -1.045398 -0.781299 1.442593 14 1 0 0.121761 -1.334722 -1.935803 15 1 0 0.134806 1.344040 -1.928318 16 1 0 -1.266848 2.445860 0.001443 17 1 0 -2.859739 1.260413 -1.478622 18 1 0 -2.880905 -1.219997 -1.484627 19 1 0 -1.308993 -2.439433 -0.009510 20 1 0 -0.093918 -1.194541 1.788681 21 1 0 -1.796180 -1.137202 2.160441 22 1 0 -0.074280 1.171420 1.797124 23 1 0 -1.778830 1.143456 2.161757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961336 0.8559525 0.6595978 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8802683475 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.010665 0.001020 -0.011046 Ang= 1.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679305680 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045590 -0.000241753 0.000011046 2 6 0.000272342 0.000459438 -0.000008255 3 6 -0.000006792 -0.000348614 -0.000114375 4 8 0.000005433 0.000209977 -0.000119038 5 6 0.000091545 0.000027729 -0.000042051 6 8 -0.000055657 -0.000015759 0.000004483 7 8 0.000001194 -0.000005567 -0.000036987 8 6 0.000308155 -0.000020774 0.000014568 9 6 0.000087911 -0.000309289 0.000048648 10 6 -0.000348107 0.000069548 0.000053467 11 6 -0.000090486 0.000018579 -0.000055134 12 6 -0.000172452 0.000153790 -0.000064174 13 6 0.000132343 -0.000028839 0.000052030 14 1 0.000004153 -0.000005771 -0.000044087 15 1 -0.000267168 0.000067533 0.000041799 16 1 0.000041443 -0.000039280 0.000011380 17 1 -0.000002803 0.000016853 0.000001990 18 1 -0.000011559 -0.000005488 0.000036927 19 1 0.000030945 -0.000039121 0.000087629 20 1 0.000015635 -0.000006527 0.000026456 21 1 -0.000000887 0.000083053 0.000013602 22 1 -0.000004649 -0.000035301 0.000096656 23 1 0.000015050 -0.000004416 -0.000016581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459438 RMS 0.000125642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257951 RMS 0.000054102 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01858 0.00138 0.00273 0.00700 0.00822 Eigenvalues --- 0.01204 0.01295 0.01332 0.01420 0.01723 Eigenvalues --- 0.01842 0.01972 0.02005 0.02397 0.02741 Eigenvalues --- 0.03042 0.03338 0.03417 0.03772 0.03977 Eigenvalues --- 0.04178 0.04640 0.04676 0.04939 0.05186 Eigenvalues --- 0.05891 0.06217 0.07238 0.08175 0.08838 Eigenvalues --- 0.09431 0.09832 0.10711 0.11084 0.11270 Eigenvalues --- 0.12835 0.13529 0.15577 0.16789 0.18502 Eigenvalues --- 0.19106 0.21622 0.22810 0.23467 0.25846 Eigenvalues --- 0.26690 0.29834 0.30265 0.31106 0.32392 Eigenvalues --- 0.33152 0.33236 0.33701 0.34429 0.35017 Eigenvalues --- 0.35265 0.35581 0.36172 0.36374 0.37426 Eigenvalues --- 0.41563 0.92655 0.937631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.53346 0.44203 0.22892 -0.17732 -0.16488 D14 D3 D15 A6 D6 1 0.14838 0.13971 0.13831 -0.12916 0.12583 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06858 -0.06404 -0.00005 -0.01858 2 R2 0.01418 -0.00668 0.00005 0.00138 3 R3 -0.28412 0.53346 0.00002 0.00273 4 R4 0.00576 -0.01053 0.00003 0.00700 5 R5 0.00767 0.02260 -0.00001 0.00822 6 R6 -0.27684 0.44203 0.00000 0.01204 7 R7 0.01148 -0.00713 0.00000 0.01295 8 R8 0.00204 -0.01385 -0.00003 0.01332 9 R9 -0.00120 -0.00038 -0.00001 0.01420 10 R10 0.25006 0.05598 -0.00002 0.01723 11 R11 0.00116 0.00203 -0.00002 0.01842 12 R12 -0.00120 0.00114 -0.00005 0.01972 13 R13 -0.05186 0.09962 0.00008 0.02005 14 R14 0.06167 -0.07039 -0.00004 0.02397 15 R15 -0.00048 0.00035 -0.00008 0.02741 16 R16 0.05785 -0.08145 -0.00010 0.03042 17 R17 -0.00049 -0.00049 -0.00012 0.03338 18 R18 0.04794 -0.01777 0.00002 0.03417 19 R19 0.00216 0.00165 -0.00001 0.03772 20 R20 0.02251 -0.02762 -0.00002 0.03977 21 R21 0.03292 0.22892 0.00004 0.04178 22 R22 0.00215 0.00203 0.00001 0.04640 23 R23 0.00180 0.00345 0.00000 0.04676 24 R24 0.00496 -0.00387 0.00005 0.04939 25 R25 -0.00139 -0.00030 -0.00005 0.05186 26 R26 0.00064 0.00273 0.00017 0.05891 27 R27 -0.00264 0.00336 0.00006 0.06217 28 A1 -0.00897 0.01169 0.00004 0.07238 29 A2 0.01557 -0.02945 0.00003 0.08175 30 A3 -0.06034 0.04051 -0.00018 0.08838 31 A4 0.01640 -0.00581 0.00002 0.09431 32 A5 -0.01978 0.03951 0.00008 0.09832 33 A6 0.13030 -0.12916 -0.00001 0.10711 34 A7 -0.01155 -0.00186 0.00005 0.11084 35 A8 -0.01117 -0.00055 0.00000 0.11270 36 A9 -0.05589 0.02048 0.00004 0.12835 37 A10 0.01547 -0.01019 0.00004 0.13529 38 A11 -0.02187 0.04122 -0.00010 0.15577 39 A12 0.15223 -0.09193 0.00004 0.16789 40 A13 0.00765 0.00408 0.00015 0.18502 41 A14 -0.00553 -0.00362 0.00021 0.19106 42 A15 -0.01925 -0.00656 0.00002 0.21622 43 A16 -0.00212 -0.00029 0.00002 0.22810 44 A17 0.00436 0.00928 -0.00006 0.23467 45 A18 0.01379 0.00533 -0.00017 0.25846 46 A19 0.01145 -0.01516 -0.00017 0.26690 47 A20 0.00326 0.00503 0.00014 0.29834 48 A21 -0.00311 -0.00315 -0.00009 0.30265 49 A22 -0.00016 -0.00205 -0.00021 0.31106 50 A23 -0.01446 0.02365 0.00005 0.32392 51 A24 0.02649 -0.02066 0.00004 0.33152 52 A25 0.00680 -0.00027 0.00001 0.33236 53 A26 -0.02084 0.00643 0.00019 0.33701 54 A27 0.01688 -0.01351 -0.00003 0.34429 55 A28 0.00710 0.00832 0.00007 0.35017 56 A29 0.04639 -0.02333 0.00006 0.35265 57 A30 0.09351 -0.08333 0.00010 0.35581 58 A31 0.03291 -0.01655 0.00000 0.36172 59 A32 -0.04787 0.03662 -0.00005 0.36374 60 A33 -0.01294 0.01053 -0.00023 0.37426 61 A34 -0.01387 0.00604 -0.00029 0.41563 62 A35 0.01892 -0.02114 0.00004 0.92655 63 A36 0.11167 -0.07330 0.00005 0.93763 64 A37 0.02964 -0.01753 0.000001000.00000 65 A38 -0.03922 0.02737 0.000001000.00000 66 A39 0.01038 -0.01915 0.000001000.00000 67 A40 -0.01628 -0.00515 0.000001000.00000 68 A41 0.11236 -0.09433 0.000001000.00000 69 A42 -0.01495 0.02683 0.000001000.00000 70 A43 0.03327 0.00004 0.000001000.00000 71 A44 -0.01263 0.02439 0.000001000.00000 72 A45 -0.00219 0.01556 0.000001000.00000 73 A46 0.01055 -0.02177 0.000001000.00000 74 A47 -0.01291 -0.00894 0.000001000.00000 75 A48 0.01965 -0.00307 0.000001000.00000 76 A49 0.00031 -0.00963 0.000001000.00000 77 A50 -0.02745 0.01758 0.000001000.00000 78 A51 -0.02322 0.00895 0.000001000.00000 79 A52 0.04975 -0.01167 0.000001000.00000 80 A53 -0.00671 -0.00667 0.000001000.00000 81 A54 0.00712 -0.00305 0.000001000.00000 82 A55 0.00646 -0.00744 0.000001000.00000 83 A56 -0.15019 0.11499 0.000001000.00000 84 A57 -0.08527 0.07970 0.000001000.00000 85 D1 -0.00311 0.01394 0.000001000.00000 86 D2 -0.01117 0.02638 0.000001000.00000 87 D3 -0.17749 0.13971 0.000001000.00000 88 D4 0.01806 0.00006 0.000001000.00000 89 D5 0.01000 0.01250 0.000001000.00000 90 D6 -0.15632 0.12583 0.000001000.00000 91 D7 0.17556 -0.17732 0.000001000.00000 92 D8 0.16750 -0.16488 0.000001000.00000 93 D9 0.00119 -0.05156 0.000001000.00000 94 D10 -0.00556 -0.02788 0.000001000.00000 95 D11 -0.00607 -0.03796 0.000001000.00000 96 D12 -0.02637 0.00301 0.000001000.00000 97 D13 -0.02688 -0.00707 0.000001000.00000 98 D14 -0.18378 0.14838 0.000001000.00000 99 D15 -0.18429 0.13831 0.000001000.00000 100 D16 -0.00804 -0.00882 0.000001000.00000 101 D17 0.01301 -0.02552 0.000001000.00000 102 D18 -0.00493 -0.00625 0.000001000.00000 103 D19 -0.00677 -0.00714 0.000001000.00000 104 D20 0.01428 -0.02383 0.000001000.00000 105 D21 -0.00366 -0.00457 0.000001000.00000 106 D22 0.00098 0.00666 0.000001000.00000 107 D23 0.02202 -0.01003 0.000001000.00000 108 D24 0.00408 0.00923 0.000001000.00000 109 D25 0.01067 0.00407 0.000001000.00000 110 D26 0.01098 -0.00473 0.000001000.00000 111 D27 0.01222 -0.00363 0.000001000.00000 112 D28 0.00119 -0.00115 0.000001000.00000 113 D29 0.00150 -0.00995 0.000001000.00000 114 D30 0.18291 -0.10482 0.000001000.00000 115 D31 0.18322 -0.11362 0.000001000.00000 116 D32 0.18446 -0.11252 0.000001000.00000 117 D33 -0.01829 -0.00324 0.000001000.00000 118 D34 -0.03199 0.00532 0.000001000.00000 119 D35 -0.01134 0.01006 0.000001000.00000 120 D36 -0.00848 0.00299 0.000001000.00000 121 D37 -0.02219 0.01155 0.000001000.00000 122 D38 -0.00154 0.01629 0.000001000.00000 123 D39 -0.01917 -0.01905 0.000001000.00000 124 D40 -0.03287 -0.01049 0.000001000.00000 125 D41 -0.01222 -0.00576 0.000001000.00000 126 D42 0.08969 -0.06782 0.000001000.00000 127 D43 -0.10206 0.05882 0.000001000.00000 128 D44 -0.01273 -0.02363 0.000001000.00000 129 D45 -0.01308 -0.01582 0.000001000.00000 130 D46 -0.03222 -0.02784 0.000001000.00000 131 D47 -0.00979 -0.02121 0.000001000.00000 132 D48 -0.01896 -0.02592 0.000001000.00000 133 D49 -0.01546 -0.02484 0.000001000.00000 134 D50 0.01125 0.03195 0.000001000.00000 135 D51 0.01175 0.04096 0.000001000.00000 136 D52 -0.06548 0.00488 0.000001000.00000 137 D53 -0.08049 -0.00189 0.000001000.00000 138 D54 0.01821 0.01686 0.000001000.00000 139 D55 0.00320 0.01010 0.000001000.00000 140 D56 0.03021 0.03298 0.000001000.00000 141 D57 -0.10278 0.12512 0.000001000.00000 142 D58 0.02504 0.00904 0.000001000.00000 143 D59 0.07274 -0.00132 0.000001000.00000 144 D60 -0.05682 0.02394 0.000001000.00000 145 D61 -0.18981 0.11608 0.000001000.00000 146 D62 -0.06199 -0.00001 0.000001000.00000 147 D63 -0.01429 -0.01037 0.000001000.00000 148 D64 0.06504 -0.02065 0.000001000.00000 149 D65 0.19172 -0.12407 0.000001000.00000 150 D66 0.00141 0.01052 0.000001000.00000 151 D67 0.08153 -0.01704 0.000001000.00000 152 D68 0.20821 -0.12046 0.000001000.00000 153 D69 0.01790 0.01412 0.000001000.00000 154 D70 -0.04153 0.03828 0.000001000.00000 155 D71 0.00726 0.02638 0.000001000.00000 156 D72 -0.01614 0.03712 0.000001000.00000 157 D73 -0.13985 0.10627 0.000001000.00000 158 D74 -0.09105 0.09438 0.000001000.00000 159 D75 -0.11445 0.10511 0.000001000.00000 160 D76 0.04343 -0.02455 0.000001000.00000 161 D77 0.09222 -0.03644 0.000001000.00000 162 D78 0.06882 -0.02570 0.000001000.00000 163 D79 0.05718 -0.06338 0.000001000.00000 164 D80 0.02835 -0.04389 0.000001000.00000 165 D81 0.03343 -0.05952 0.000001000.00000 166 D82 0.13608 -0.12501 0.000001000.00000 167 D83 0.10724 -0.10551 0.000001000.00000 168 D84 0.11233 -0.12114 0.000001000.00000 169 D85 0.06663 -0.04684 0.000001000.00000 170 D86 0.03780 -0.02735 0.000001000.00000 171 D87 0.04288 -0.04298 0.000001000.00000 172 D88 -0.03355 -0.01100 0.000001000.00000 173 D89 -0.06239 0.00849 0.000001000.00000 174 D90 -0.05730 -0.00714 0.000001000.00000 175 D91 -0.02525 -0.01031 0.000001000.00000 176 D92 -0.02580 -0.02477 0.000001000.00000 177 D93 -0.00143 -0.00883 0.000001000.00000 178 D94 -0.01708 0.00794 0.000001000.00000 179 D95 -0.07535 0.02850 0.000001000.00000 180 D96 -0.06698 0.01362 0.000001000.00000 181 D97 0.00623 -0.02508 0.000001000.00000 182 D98 -0.05204 -0.00451 0.000001000.00000 183 D99 -0.04367 -0.01939 0.000001000.00000 184 D100 0.00132 -0.00619 0.000001000.00000 185 D101 -0.05695 0.01438 0.000001000.00000 186 D102 -0.04858 -0.00050 0.000001000.00000 187 D103 0.07655 -0.04304 0.000001000.00000 188 D104 0.04814 -0.00550 0.000001000.00000 189 D105 0.06506 -0.01971 0.000001000.00000 RFO step: Lambda0=1.101875126D-07 Lambda=-6.55351704D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00379569 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64216 -0.00017 0.00000 -0.00051 -0.00051 2.64166 R2 2.79477 -0.00003 0.00000 -0.00004 -0.00004 2.79473 R3 4.34808 -0.00020 0.00000 -0.00411 -0.00411 4.34397 R4 2.04100 -0.00001 0.00000 0.00003 0.00003 2.04103 R5 2.79646 0.00013 0.00000 0.00054 0.00054 2.79700 R6 4.31228 -0.00002 0.00000 0.00602 0.00602 4.31830 R7 2.04059 0.00021 0.00000 0.00063 0.00063 2.04122 R8 2.64429 0.00009 0.00000 0.00055 0.00055 2.64484 R9 2.27172 0.00004 0.00000 -0.00003 -0.00003 2.27169 R10 4.78499 -0.00011 0.00000 0.00225 0.00225 4.78724 R11 2.64747 -0.00006 0.00000 -0.00080 -0.00081 2.64666 R12 2.27173 0.00000 0.00000 -0.00001 -0.00001 2.27173 R13 2.65274 -0.00022 0.00000 -0.00054 -0.00054 2.65221 R14 2.63038 -0.00022 0.00000 -0.00107 -0.00108 2.62930 R15 2.05539 0.00001 0.00000 0.00006 0.00006 2.05545 R16 2.62922 -0.00026 0.00000 -0.00086 -0.00086 2.62836 R17 2.05546 -0.00001 0.00000 -0.00001 -0.00001 2.05545 R18 2.86153 -0.00007 0.00000 0.00013 0.00014 2.86167 R19 2.05504 -0.00002 0.00000 -0.00002 -0.00002 2.05501 R20 2.86287 -0.00007 0.00000 -0.00082 -0.00082 2.86205 R21 4.80858 0.00007 0.00000 0.00088 0.00088 4.80947 R22 2.05506 0.00000 0.00000 -0.00002 -0.00002 2.05504 R23 2.94470 0.00001 0.00000 0.00042 0.00042 2.94512 R24 2.06621 0.00003 0.00000 0.00008 0.00008 2.06629 R25 2.07469 0.00001 0.00000 0.00002 0.00002 2.07472 R26 2.06652 0.00003 0.00000 0.00002 0.00002 2.06654 R27 2.07496 -0.00002 0.00000 -0.00015 -0.00015 2.07480 A1 1.87276 0.00010 0.00000 0.00046 0.00046 1.87323 A2 1.86401 0.00000 0.00000 0.00015 0.00014 1.86415 A3 2.20685 -0.00004 0.00000 -0.00018 -0.00018 2.20668 A4 1.73559 -0.00009 0.00000 -0.00297 -0.00297 1.73261 A5 2.08225 -0.00003 0.00000 0.00028 0.00028 2.08253 A6 1.58517 0.00001 0.00000 0.00136 0.00136 1.58654 A7 1.87176 0.00000 0.00000 -0.00019 -0.00019 1.87157 A8 1.86952 0.00000 0.00000 -0.00020 -0.00020 1.86931 A9 2.20408 0.00000 0.00000 0.00112 0.00112 2.20519 A10 1.73667 -0.00007 0.00000 -0.00094 -0.00095 1.73572 A11 2.07896 0.00002 0.00000 0.00120 0.00120 2.08016 A12 1.59141 0.00000 0.00000 -0.00265 -0.00265 1.58876 A13 1.88666 -0.00012 0.00000 -0.00033 -0.00033 1.88633 A14 2.27552 0.00001 0.00000 0.00027 0.00027 2.27579 A15 1.61071 0.00004 0.00000 0.00216 0.00216 1.61286 A16 2.12080 0.00011 0.00000 0.00007 0.00007 2.12087 A17 1.48837 -0.00002 0.00000 0.00584 0.00584 1.49421 A18 1.58451 -0.00002 0.00000 -0.00623 -0.00623 1.57829 A19 1.89865 0.00008 0.00000 0.00037 0.00037 1.89902 A20 1.88617 -0.00007 0.00000 -0.00023 -0.00023 1.88594 A21 2.27725 0.00003 0.00000 -0.00014 -0.00014 2.27711 A22 2.11959 0.00004 0.00000 0.00035 0.00035 2.11994 A23 2.06915 0.00003 0.00000 0.00028 0.00028 2.06943 A24 2.08854 -0.00003 0.00000 -0.00053 -0.00053 2.08802 A25 2.09736 0.00000 0.00000 0.00041 0.00041 2.09777 A26 2.06977 0.00007 0.00000 0.00025 0.00025 2.07002 A27 2.08864 -0.00005 0.00000 -0.00061 -0.00061 2.08804 A28 2.09748 -0.00002 0.00000 -0.00011 -0.00011 2.09737 A29 1.65132 0.00000 0.00000 0.00071 0.00072 1.65203 A30 1.72672 0.00004 0.00000 0.00094 0.00093 1.72765 A31 1.71973 -0.00006 0.00000 -0.00137 -0.00137 1.71836 A32 2.08401 -0.00001 0.00000 -0.00008 -0.00008 2.08393 A33 2.08780 0.00004 0.00000 0.00053 0.00053 2.08832 A34 2.02734 -0.00003 0.00000 -0.00056 -0.00056 2.02678 A35 1.65738 -0.00004 0.00000 -0.00036 -0.00036 1.65702 A36 1.73344 0.00002 0.00000 -0.00031 -0.00032 1.73313 A37 1.71588 0.00002 0.00000 0.00037 0.00037 1.71625 A38 2.08215 -0.00003 0.00000 -0.00087 -0.00087 2.08128 A39 1.50751 -0.00004 0.00000 0.00150 0.00150 1.50901 A40 2.08689 0.00005 0.00000 0.00105 0.00105 2.08794 A41 2.16191 0.00006 0.00000 -0.00058 -0.00059 2.16132 A42 2.02617 -0.00002 0.00000 -0.00004 -0.00004 2.02613 A43 1.43396 0.00000 0.00000 -0.00087 -0.00087 1.43309 A44 1.96952 0.00000 0.00000 0.00031 0.00030 1.96983 A45 1.93488 0.00003 0.00000 -0.00048 -0.00048 1.93440 A46 1.85714 0.00000 0.00000 0.00018 0.00019 1.85732 A47 1.94897 -0.00004 0.00000 -0.00015 -0.00014 1.94883 A48 1.90621 0.00002 0.00000 0.00003 0.00003 1.90624 A49 1.83993 -0.00001 0.00000 0.00013 0.00013 1.84006 A50 1.96990 -0.00007 0.00000 -0.00046 -0.00047 1.96944 A51 1.93329 0.00003 0.00000 0.00052 0.00052 1.93380 A52 1.85880 -0.00004 0.00000 -0.00070 -0.00069 1.85811 A53 1.94928 0.00002 0.00000 0.00000 0.00000 1.94928 A54 1.90587 0.00005 0.00000 0.00072 0.00072 1.90659 A55 1.83956 0.00000 0.00000 -0.00007 -0.00007 1.83949 A56 1.11203 -0.00004 0.00000 0.00257 0.00256 1.11459 A57 1.85928 -0.00002 0.00000 -0.00248 -0.00250 1.85678 D1 0.00530 0.00000 0.00000 -0.00286 -0.00286 0.00245 D2 -1.84561 0.00007 0.00000 -0.00164 -0.00163 -1.84725 D3 2.61118 0.00007 0.00000 0.00151 0.00152 2.61269 D4 1.85316 -0.00005 0.00000 -0.00594 -0.00595 1.84721 D5 0.00224 0.00002 0.00000 -0.00472 -0.00472 -0.00249 D6 -1.82415 0.00001 0.00000 -0.00157 -0.00157 -1.82573 D7 -2.61520 -0.00006 0.00000 -0.00409 -0.00410 -2.61930 D8 1.81707 0.00001 0.00000 -0.00288 -0.00287 1.81419 D9 -0.00933 0.00001 0.00000 0.00028 0.00028 -0.00905 D10 0.07033 -0.00001 0.00000 0.00211 0.00211 0.07244 D11 -3.09139 -0.00003 0.00000 0.00090 0.00090 -3.09049 D12 -1.86733 0.00000 0.00000 0.00299 0.00300 -1.86433 D13 1.25413 -0.00002 0.00000 0.00179 0.00179 1.25593 D14 2.73479 0.00004 0.00000 0.00307 0.00308 2.73787 D15 -0.42694 0.00002 0.00000 0.00187 0.00187 -0.42507 D16 1.01332 -0.00006 0.00000 0.00385 0.00386 1.01717 D17 -1.09419 -0.00006 0.00000 0.00360 0.00360 -1.09059 D18 3.12342 -0.00003 0.00000 0.00430 0.00430 3.12772 D19 2.95789 0.00002 0.00000 0.00324 0.00324 2.96113 D20 0.85039 0.00001 0.00000 0.00299 0.00299 0.85337 D21 -1.21519 0.00005 0.00000 0.00369 0.00369 -1.21150 D22 -1.23251 -0.00002 0.00000 0.00347 0.00347 -1.22904 D23 2.94318 -0.00002 0.00000 0.00321 0.00321 2.94639 D24 0.87759 0.00001 0.00000 0.00391 0.00391 0.88151 D25 -0.07931 0.00001 0.00000 0.00272 0.00272 -0.07660 D26 3.08398 0.00002 0.00000 0.00220 0.00220 3.08619 D27 -1.57641 0.00002 0.00000 -0.00413 -0.00413 -1.58053 D28 1.86447 -0.00001 0.00000 0.00207 0.00206 1.86653 D29 -1.25542 0.00000 0.00000 0.00155 0.00155 -1.25387 D30 -2.73049 -0.00004 0.00000 -0.00130 -0.00130 -2.73179 D31 0.43281 -0.00004 0.00000 -0.00182 -0.00182 0.43099 D32 2.05560 -0.00004 0.00000 -0.00814 -0.00814 2.04746 D33 -1.01750 0.00003 0.00000 0.00458 0.00458 -1.01292 D34 1.09082 -0.00001 0.00000 0.00353 0.00353 1.09435 D35 -3.12730 -0.00002 0.00000 0.00351 0.00351 -3.12379 D36 -2.96305 0.00005 0.00000 0.00522 0.00522 -2.95783 D37 -0.85473 0.00001 0.00000 0.00417 0.00417 -0.85056 D38 1.21033 0.00000 0.00000 0.00415 0.00415 1.21448 D39 1.22932 0.00003 0.00000 0.00465 0.00465 1.23397 D40 -2.94555 -0.00001 0.00000 0.00360 0.00360 -2.94195 D41 -0.88049 -0.00002 0.00000 0.00358 0.00358 -0.87691 D42 1.96092 0.00000 0.00000 -0.00202 -0.00202 1.95890 D43 -1.77268 0.00007 0.00000 0.00244 0.00245 -1.77023 D44 0.12456 -0.00001 0.00000 -0.00135 -0.00135 0.12320 D45 -3.03643 -0.00002 0.00000 -0.00089 -0.00089 -3.03732 D46 1.71047 0.00003 0.00000 0.00286 0.00284 1.71332 D47 0.09467 -0.00002 0.00000 0.00825 0.00825 0.10292 D48 -1.78990 0.00010 0.00000 0.00865 0.00864 -1.78126 D49 2.37167 -0.00001 0.00000 0.00823 0.00824 2.37990 D50 -0.12127 0.00001 0.00000 -0.00041 -0.00041 -0.12168 D51 3.03827 0.00003 0.00000 0.00067 0.00068 3.03895 D52 0.00364 -0.00001 0.00000 -0.00282 -0.00282 0.00082 D53 -2.88963 0.00001 0.00000 -0.00075 -0.00075 -2.89039 D54 2.89320 -0.00001 0.00000 -0.00206 -0.00206 2.89113 D55 -0.00008 0.00001 0.00000 0.00001 0.00001 -0.00007 D56 1.18462 -0.00003 0.00000 -0.00049 -0.00049 1.18413 D57 -0.62348 -0.00001 0.00000 0.00029 0.00029 -0.62319 D58 1.59677 0.00002 0.00000 0.00027 0.00027 1.59704 D59 2.97324 -0.00001 0.00000 -0.00004 -0.00004 2.97319 D60 -1.70362 -0.00002 0.00000 -0.00111 -0.00111 -1.70473 D61 2.77146 -0.00001 0.00000 -0.00034 -0.00033 2.77112 D62 -1.29147 0.00003 0.00000 -0.00035 -0.00036 -1.29183 D63 0.08499 0.00000 0.00000 -0.00067 -0.00067 0.08432 D64 -1.17980 -0.00002 0.00000 -0.00017 -0.00017 -1.17997 D65 0.61724 0.00003 0.00000 0.00133 0.00133 0.61856 D66 -2.96946 0.00005 0.00000 0.00089 0.00089 -2.96857 D67 1.71219 -0.00005 0.00000 -0.00233 -0.00233 1.70986 D68 -2.77397 0.00001 0.00000 -0.00082 -0.00083 -2.77479 D69 -0.07748 0.00002 0.00000 -0.00126 -0.00126 -0.07874 D70 1.16907 0.00005 0.00000 0.00447 0.00447 1.17355 D71 -1.03135 0.00004 0.00000 0.00442 0.00442 -1.02692 D72 -3.02300 0.00005 0.00000 0.00463 0.00463 -3.01837 D73 -0.58480 0.00002 0.00000 0.00309 0.00309 -0.58171 D74 -2.78522 0.00001 0.00000 0.00304 0.00304 -2.78218 D75 1.50632 0.00002 0.00000 0.00325 0.00325 1.50956 D76 2.98693 -0.00001 0.00000 0.00324 0.00324 2.99017 D77 0.78651 -0.00002 0.00000 0.00319 0.00319 0.78970 D78 -1.20514 -0.00001 0.00000 0.00340 0.00340 -1.20174 D79 -1.17496 0.00006 0.00000 0.00468 0.00468 -1.17029 D80 1.02603 0.00003 0.00000 0.00433 0.00433 1.03036 D81 3.01800 0.00003 0.00000 0.00435 0.00435 3.02235 D82 0.58961 0.00001 0.00000 0.00382 0.00382 0.59344 D83 2.79060 -0.00002 0.00000 0.00348 0.00348 2.79409 D84 -1.50061 -0.00001 0.00000 0.00350 0.00349 -1.49712 D85 -1.27466 0.00005 0.00000 0.00288 0.00289 -1.27177 D86 0.92633 0.00002 0.00000 0.00254 0.00254 0.92888 D87 2.91830 0.00003 0.00000 0.00255 0.00256 2.92086 D88 -2.99172 0.00003 0.00000 0.00443 0.00443 -2.98729 D89 -0.79073 0.00000 0.00000 0.00409 0.00409 -0.78664 D90 1.20124 0.00000 0.00000 0.00410 0.00410 1.20534 D91 -1.91716 0.00005 0.00000 0.00440 0.00440 -1.91276 D92 0.23362 0.00000 0.00000 0.00423 0.00423 0.23785 D93 2.26252 -0.00001 0.00000 0.00349 0.00349 2.26601 D94 -0.00217 -0.00003 0.00000 -0.00514 -0.00514 -0.00731 D95 2.18965 -0.00001 0.00000 -0.00481 -0.00481 2.18484 D96 -2.06597 0.00003 0.00000 -0.00446 -0.00446 -2.07043 D97 -2.19558 -0.00003 0.00000 -0.00462 -0.00461 -2.20020 D98 -0.00377 -0.00002 0.00000 -0.00429 -0.00429 -0.00805 D99 2.02380 0.00002 0.00000 -0.00394 -0.00393 2.01987 D100 2.05954 -0.00001 0.00000 -0.00470 -0.00470 2.05484 D101 -2.03183 0.00000 0.00000 -0.00438 -0.00438 -2.03620 D102 -0.00426 0.00005 0.00000 -0.00402 -0.00402 -0.00828 D103 -0.77250 0.00000 0.00000 -0.00688 -0.00688 -0.77937 D104 1.43989 -0.00001 0.00000 -0.00696 -0.00696 1.43293 D105 -2.77526 -0.00001 0.00000 -0.00693 -0.00693 -2.78219 Item Value Threshold Converged? Maximum Force 0.000258 0.000015 NO RMS Force 0.000054 0.000010 NO Maximum Displacement 0.016789 0.000060 NO RMS Displacement 0.003797 0.000040 NO Predicted change in Energy=-3.228120D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627579 0.782391 0.179945 2 6 0 -1.626797 -0.103577 0.593175 3 6 0 -0.953229 -1.329894 1.076058 4 8 0 0.420432 -1.189588 0.847545 5 6 0 0.672829 0.113086 0.399343 6 8 0 -1.409879 -2.327481 1.567381 7 8 0 1.794165 0.513237 0.233093 8 6 0 -2.987314 0.309522 -1.790891 9 6 0 -1.983891 1.195246 -2.213284 10 6 0 -0.656283 0.791504 -2.118590 11 6 0 -2.610858 -0.934543 -1.294417 12 6 0 -1.417578 -1.643105 -1.900913 13 6 0 -0.301216 -0.659783 -2.365351 14 1 0 -0.677582 1.861079 0.201846 15 1 0 -2.590485 0.163588 1.001453 16 1 0 -3.353400 -1.570486 -0.818166 17 1 0 -3.998702 0.677804 -1.634202 18 1 0 -2.226232 2.242350 -2.380398 19 1 0 0.139026 1.514130 -2.285556 20 1 0 0.665429 -0.904782 -1.916514 21 1 0 -0.154577 -0.764398 -3.448412 22 1 0 -1.027755 -2.402617 -1.217700 23 1 0 -1.794899 -2.197976 -2.769886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397904 0.000000 3 C 2.317501 1.480108 0.000000 4 O 2.330819 2.331367 1.399589 0.000000 5 C 1.478906 2.317929 2.276883 1.400554 0.000000 6 O 3.494034 2.437596 1.202126 2.272224 3.414433 7 O 2.437234 3.494725 3.414073 2.272511 1.202146 8 C 3.110651 2.775865 3.878734 4.563048 4.269936 9 C 2.781650 3.112984 4.272980 4.564743 3.880083 10 C 2.298732 3.016079 3.846333 3.725855 2.926905 11 C 3.009153 2.285144 2.919449 3.720453 3.840436 12 C 3.291975 2.938434 3.029204 3.337362 3.570040 13 C 2.943621 3.289286 3.566155 3.335292 3.031439 14 H 1.080068 2.216759 3.320020 3.305923 2.217677 15 H 2.216031 1.080168 2.217355 3.304602 3.318781 16 H 3.736624 2.669243 3.067049 4.142642 4.530702 17 H 3.829693 3.346297 4.544366 5.401386 5.126150 18 H 3.352988 3.834688 5.131135 5.403947 4.545908 19 H 2.683621 3.744623 4.536732 4.147964 3.075151 20 H 2.985559 3.492101 3.428740 2.789474 2.529684 21 H 3.972564 4.351844 4.629088 4.355075 4.032344 22 H 3.501118 2.987256 2.533301 2.798915 3.440287 23 H 4.352784 3.965469 4.031533 4.360086 4.634081 6 7 8 9 10 6 O 0.000000 7 O 4.485075 0.000000 8 C 4.551930 5.196205 0.000000 9 C 5.199280 4.552318 1.403489 0.000000 10 C 4.886957 3.407718 2.402789 1.390869 0.000000 11 C 3.401839 4.881965 1.391367 2.402791 2.734750 12 C 3.535179 4.418041 2.507773 2.911103 2.560132 13 C 4.413244 3.538150 2.912846 2.509113 1.514330 14 H 4.465979 2.815526 3.422454 2.825355 2.555165 15 H 2.814166 4.465175 2.824173 3.430278 3.724256 16 H 3.168777 5.651944 2.148172 3.386913 3.813730 17 H 5.097438 6.088611 1.087700 2.159293 3.379249 18 H 6.093828 5.097427 2.159303 1.087696 2.153657 19 H 5.657049 3.175668 3.386705 2.147949 1.087466 20 H 4.297499 2.811695 3.851343 3.393683 2.159894 21 H 5.401592 4.356997 3.453271 2.951633 2.107361 22 H 2.812177 4.309320 3.394718 3.853570 3.339461 23 H 4.356248 5.408321 2.944117 3.443759 3.264601 11 12 13 14 15 11 C 0.000000 12 C 1.514534 0.000000 13 C 2.560632 1.558490 0.000000 14 H 3.713739 4.153131 3.617581 0.000000 15 H 2.545059 3.614357 4.153801 2.679560 0.000000 16 H 1.087478 2.219239 3.541043 4.469459 2.626798 17 H 2.154351 3.481373 3.999390 3.975054 3.032189 18 H 3.379340 3.997573 3.482569 3.035073 3.986332 19 H 3.813163 3.541059 2.219477 2.640907 4.480917 20 H 3.334958 2.210042 1.093564 3.733780 4.500769 21 H 3.271385 2.182213 1.097939 4.526704 5.157142 22 H 2.160403 1.093435 2.209623 4.507420 3.735261 23 H 2.106907 1.097892 2.181920 5.153204 4.520281 16 17 18 19 20 16 H 0.000000 17 H 2.477325 0.000000 18 H 4.271861 2.479166 0.000000 19 H 4.885195 4.271358 2.476640 0.000000 20 H 4.219066 4.933396 4.298992 2.502884 0.000000 21 H 4.219057 4.488720 3.804332 2.574904 1.743224 22 H 2.502138 4.299883 4.935983 4.224050 2.366163 23 H 2.575244 3.796924 4.478196 4.213594 2.907544 21 22 23 21 H 0.000000 22 H 2.902117 0.000000 23 H 2.281710 1.743465 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415380 -0.698705 -1.113851 2 6 0 0.414242 0.699197 -1.111339 3 6 0 1.488472 1.136918 -0.192018 4 8 0 2.037324 -0.002079 0.408230 5 6 0 1.486654 -1.139964 -0.194706 6 8 0 1.880228 2.240657 0.078897 7 8 0 1.876633 -2.244416 0.075951 8 6 0 -2.331620 0.702162 -0.704326 9 6 0 -2.335303 -0.701315 -0.699956 10 6 0 -1.416098 -1.367106 0.103973 11 6 0 -1.407636 1.367617 0.095251 12 6 0 -1.037359 0.782335 1.442156 13 6 0 -1.036578 -0.776151 1.445588 14 1 0 0.125098 -1.338907 -1.933866 15 1 0 0.130000 1.340649 -1.932624 16 1 0 -1.280856 2.442513 -0.010269 17 1 0 -2.867120 1.238973 -1.484174 18 1 0 -2.873677 -1.240171 -1.476404 19 1 0 -1.291981 -2.442654 0.002115 20 1 0 -0.080330 -1.178994 1.790827 21 1 0 -1.782072 -1.136729 2.166485 22 1 0 -0.084263 1.187164 1.793327 23 1 0 -1.789211 1.144943 2.155318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960097 0.8567440 0.6600730 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0176292223 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001581 -0.000094 -0.001980 Ang= 0.29 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679308952 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130093 -0.000100539 0.000053213 2 6 0.000204961 0.000190393 0.000107079 3 6 -0.000121983 -0.000038711 -0.000069873 4 8 -0.000011150 0.000011620 -0.000013657 5 6 0.000027770 0.000053652 -0.000077725 6 8 -0.000008054 -0.000016210 -0.000015508 7 8 0.000027924 0.000005571 0.000000299 8 6 -0.000118283 0.000021798 0.000050668 9 6 -0.000026163 0.000122769 0.000027415 10 6 0.000094919 -0.000054044 -0.000086124 11 6 -0.000122157 -0.000146396 -0.000138230 12 6 0.000131748 -0.000007192 -0.000051743 13 6 0.000008283 -0.000012811 0.000118474 14 1 0.000023853 -0.000007391 -0.000017688 15 1 0.000007162 0.000007578 -0.000010328 16 1 0.000009011 0.000012886 0.000026768 17 1 -0.000004249 -0.000005401 0.000016228 18 1 0.000005566 0.000012890 0.000005502 19 1 0.000009873 0.000002600 0.000064014 20 1 -0.000003744 0.000000563 -0.000017659 21 1 -0.000036973 -0.000015394 -0.000015427 22 1 0.000025133 -0.000032369 0.000061313 23 1 0.000006647 -0.000005864 -0.000017009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204961 RMS 0.000067017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113377 RMS 0.000024753 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01873 0.00116 0.00286 0.00701 0.00820 Eigenvalues --- 0.01207 0.01294 0.01334 0.01422 0.01720 Eigenvalues --- 0.01838 0.01983 0.02000 0.02389 0.02696 Eigenvalues --- 0.03032 0.03334 0.03417 0.03771 0.03973 Eigenvalues --- 0.04185 0.04639 0.04675 0.04939 0.05177 Eigenvalues --- 0.05873 0.06213 0.07229 0.08178 0.08811 Eigenvalues --- 0.09436 0.09835 0.10712 0.11083 0.11274 Eigenvalues --- 0.12840 0.13536 0.15578 0.16793 0.18512 Eigenvalues --- 0.19114 0.21633 0.22824 0.23473 0.25842 Eigenvalues --- 0.26685 0.29860 0.30269 0.31114 0.32402 Eigenvalues --- 0.33152 0.33237 0.33711 0.34430 0.35018 Eigenvalues --- 0.35267 0.35586 0.36171 0.36376 0.37438 Eigenvalues --- 0.41566 0.92656 0.937621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.52173 0.45083 0.23146 -0.18059 -0.16717 D14 D3 D15 D57 A6 1 0.15083 0.14093 0.14005 0.12598 -0.12583 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06851 -0.06518 0.00005 -0.01873 2 R2 0.01411 -0.00623 0.00002 0.00116 3 R3 -0.28295 0.52173 0.00000 0.00286 4 R4 0.00574 -0.01039 0.00001 0.00701 5 R5 0.00747 0.02111 0.00000 0.00820 6 R6 -0.27688 0.45083 -0.00002 0.01207 7 R7 0.01131 -0.00675 0.00000 0.01294 8 R8 0.00198 -0.01248 0.00001 0.01334 9 R9 -0.00119 -0.00037 0.00003 0.01422 10 R10 0.24999 0.05965 -0.00004 0.01720 11 R11 0.00123 0.00160 -0.00001 0.01838 12 R12 -0.00119 0.00118 0.00004 0.01983 13 R13 -0.05181 0.09959 0.00002 0.02000 14 R14 0.06175 -0.07077 0.00000 0.02389 15 R15 -0.00049 0.00042 -0.00006 0.02696 16 R16 0.05782 -0.08035 -0.00006 0.03032 17 R17 -0.00049 -0.00045 -0.00002 0.03334 18 R18 0.04815 -0.01776 0.00000 0.03417 19 R19 0.00216 0.00158 -0.00003 0.03771 20 R20 0.02247 -0.02694 -0.00001 0.03973 21 R21 0.03352 0.23146 -0.00004 0.04185 22 R22 0.00215 0.00195 0.00004 0.04639 23 R23 0.00186 0.00317 0.00002 0.04675 24 R24 0.00507 -0.00331 0.00003 0.04939 25 R25 -0.00138 -0.00013 -0.00001 0.05177 26 R26 0.00063 0.00266 0.00004 0.05873 27 R27 -0.00262 0.00326 -0.00001 0.06213 28 A1 -0.00894 0.01154 0.00009 0.07229 29 A2 0.01557 -0.02900 -0.00002 0.08178 30 A3 -0.06034 0.04076 -0.00005 0.08811 31 A4 0.01649 -0.01011 0.00002 0.09436 32 A5 -0.01958 0.03912 -0.00004 0.09835 33 A6 0.13021 -0.12583 0.00002 0.10712 34 A7 -0.01159 -0.00059 -0.00001 0.11083 35 A8 -0.01119 -0.00041 0.00000 0.11274 36 A9 -0.05566 0.02066 -0.00001 0.12840 37 A10 0.01548 -0.01158 -0.00002 0.13536 38 A11 -0.02148 0.04158 -0.00005 0.15578 39 A12 0.15239 -0.09484 0.00011 0.16793 40 A13 0.00773 0.00319 -0.00008 0.18512 41 A14 -0.00556 -0.00274 0.00002 0.19114 42 A15 -0.01951 -0.00270 0.00002 0.21633 43 A16 -0.00218 -0.00030 0.00018 0.22824 44 A17 0.00334 0.01666 -0.00005 0.23473 45 A18 0.01471 -0.00429 -0.00001 0.25842 46 A19 0.01136 -0.01471 0.00000 0.26685 47 A20 0.00323 0.00452 -0.00007 0.29860 48 A21 -0.00306 -0.00312 0.00000 0.30269 49 A22 -0.00018 -0.00160 0.00004 0.31114 50 A23 -0.01453 0.02373 0.00001 0.32402 51 A24 0.02654 -0.02068 -0.00002 0.33152 52 A25 0.00673 -0.00022 0.00004 0.33237 53 A26 -0.02095 0.00628 0.00001 0.33711 54 A27 0.01698 -0.01347 -0.00001 0.34430 55 A28 0.00715 0.00794 -0.00002 0.35018 56 A29 0.04620 -0.02290 -0.00002 0.35267 57 A30 0.09351 -0.08123 -0.00003 0.35586 58 A31 0.03298 -0.01967 0.00001 0.36171 59 A32 -0.04790 0.03683 0.00003 0.36376 60 A33 -0.01298 0.01100 0.00009 0.37438 61 A34 -0.01377 0.00563 0.00001 0.41566 62 A35 0.01894 -0.02302 -0.00001 0.92656 63 A36 0.11174 -0.07462 0.00003 0.93762 64 A37 0.02955 -0.01732 0.000001000.00000 65 A38 -0.03905 0.02742 0.000001000.00000 66 A39 0.01009 -0.01856 0.000001000.00000 67 A40 -0.01644 -0.00452 0.000001000.00000 68 A41 0.11261 -0.09636 0.000001000.00000 69 A42 -0.01489 0.02743 0.000001000.00000 70 A43 0.03329 -0.00136 0.000001000.00000 71 A44 -0.01291 0.02399 0.000001000.00000 72 A45 -0.00214 0.01573 0.000001000.00000 73 A46 0.01061 -0.02130 0.000001000.00000 74 A47 -0.01262 -0.00934 0.000001000.00000 75 A48 0.01968 -0.00312 0.000001000.00000 76 A49 0.00015 -0.00933 0.000001000.00000 77 A50 -0.02728 0.01801 0.000001000.00000 78 A51 -0.02340 0.00912 0.000001000.00000 79 A52 0.04991 -0.01230 0.000001000.00000 80 A53 -0.00671 -0.00625 0.000001000.00000 81 A54 0.00696 -0.00371 0.000001000.00000 82 A55 0.00647 -0.00725 0.000001000.00000 83 A56 -0.15044 0.11815 0.000001000.00000 84 A57 -0.08471 0.07490 0.000001000.00000 85 D1 -0.00273 0.01043 0.000001000.00000 86 D2 -0.01080 0.02385 0.000001000.00000 87 D3 -0.17756 0.14093 0.000001000.00000 88 D4 0.01855 -0.00815 0.000001000.00000 89 D5 0.01048 0.00528 0.000001000.00000 90 D6 -0.15628 0.12235 0.000001000.00000 91 D7 0.17589 -0.18059 0.000001000.00000 92 D8 0.16783 -0.16717 0.000001000.00000 93 D9 0.00107 -0.05009 0.000001000.00000 94 D10 -0.00577 -0.02549 0.000001000.00000 95 D11 -0.00614 -0.03626 0.000001000.00000 96 D12 -0.02662 0.00669 0.000001000.00000 97 D13 -0.02699 -0.00409 0.000001000.00000 98 D14 -0.18403 0.15083 0.000001000.00000 99 D15 -0.18440 0.14005 0.000001000.00000 100 D16 -0.00846 -0.00187 0.000001000.00000 101 D17 0.01247 -0.01913 0.000001000.00000 102 D18 -0.00547 0.00073 0.000001000.00000 103 D19 -0.00718 -0.00179 0.000001000.00000 104 D20 0.01375 -0.01905 0.000001000.00000 105 D21 -0.00420 0.00081 0.000001000.00000 106 D22 0.00041 0.01212 0.000001000.00000 107 D23 0.02134 -0.00514 0.000001000.00000 108 D24 0.00340 0.01472 0.000001000.00000 109 D25 0.01025 0.00765 0.000001000.00000 110 D26 0.01066 -0.00089 0.000001000.00000 111 D27 0.01291 -0.00906 0.000001000.00000 112 D28 0.00074 0.00242 0.000001000.00000 113 D29 0.00115 -0.00613 0.000001000.00000 114 D30 0.18285 -0.10551 0.000001000.00000 115 D31 0.18326 -0.11406 0.000001000.00000 116 D32 0.18551 -0.12223 0.000001000.00000 117 D33 -0.01895 0.00333 0.000001000.00000 118 D34 -0.03257 0.01129 0.000001000.00000 119 D35 -0.01184 0.01636 0.000001000.00000 120 D36 -0.00911 0.00867 0.000001000.00000 121 D37 -0.02273 0.01664 0.000001000.00000 122 D38 -0.00200 0.02171 0.000001000.00000 123 D39 -0.01979 -0.01324 0.000001000.00000 124 D40 -0.03341 -0.00527 0.000001000.00000 125 D41 -0.01269 -0.00020 0.000001000.00000 126 D42 0.09009 -0.07001 0.000001000.00000 127 D43 -0.10242 0.06228 0.000001000.00000 128 D44 -0.01248 -0.02568 0.000001000.00000 129 D45 -0.01291 -0.01809 0.000001000.00000 130 D46 -0.03251 -0.02334 0.000001000.00000 131 D47 -0.01112 -0.01076 0.000001000.00000 132 D48 -0.02025 -0.01446 0.000001000.00000 133 D49 -0.01667 -0.01389 0.000001000.00000 134 D50 0.01119 0.03185 0.000001000.00000 135 D51 0.01157 0.04149 0.000001000.00000 136 D52 -0.06525 0.00142 0.000001000.00000 137 D53 -0.08035 -0.00305 0.000001000.00000 138 D54 0.01830 0.01391 0.000001000.00000 139 D55 0.00321 0.00943 0.000001000.00000 140 D56 0.03043 0.03124 0.000001000.00000 141 D57 -0.10262 0.12598 0.000001000.00000 142 D58 0.02529 0.00793 0.000001000.00000 143 D59 0.07288 -0.00384 0.000001000.00000 144 D60 -0.05652 0.02168 0.000001000.00000 145 D61 -0.18956 0.11643 0.000001000.00000 146 D62 -0.06165 -0.00163 0.000001000.00000 147 D63 -0.01406 -0.01340 0.000001000.00000 148 D64 0.06502 -0.02270 0.000001000.00000 149 D65 0.19154 -0.12334 0.000001000.00000 150 D66 0.00140 0.01176 0.000001000.00000 151 D67 0.08162 -0.02136 0.000001000.00000 152 D68 0.20814 -0.12200 0.000001000.00000 153 D69 0.01800 0.01310 0.000001000.00000 154 D70 -0.04206 0.04428 0.000001000.00000 155 D71 0.00675 0.03135 0.000001000.00000 156 D72 -0.01669 0.04214 0.000001000.00000 157 D73 -0.14011 0.11042 0.000001000.00000 158 D74 -0.09130 0.09749 0.000001000.00000 159 D75 -0.11474 0.10828 0.000001000.00000 160 D76 0.04292 -0.02102 0.000001000.00000 161 D77 0.09173 -0.03395 0.000001000.00000 162 D78 0.06829 -0.02317 0.000001000.00000 163 D79 0.05662 -0.05634 0.000001000.00000 164 D80 0.02800 -0.03756 0.000001000.00000 165 D81 0.03294 -0.05249 0.000001000.00000 166 D82 0.13549 -0.12086 0.000001000.00000 167 D83 0.10687 -0.10209 0.000001000.00000 168 D84 0.11181 -0.11702 0.000001000.00000 169 D85 0.06617 -0.04204 0.000001000.00000 170 D86 0.03755 -0.02327 0.000001000.00000 171 D87 0.04249 -0.03819 0.000001000.00000 172 D88 -0.03406 -0.00367 0.000001000.00000 173 D89 -0.06268 0.01511 0.000001000.00000 174 D90 -0.05774 0.00018 0.000001000.00000 175 D91 -0.02583 -0.00421 0.000001000.00000 176 D92 -0.02617 -0.01902 0.000001000.00000 177 D93 -0.00193 -0.00347 0.000001000.00000 178 D94 -0.01638 0.00189 0.000001000.00000 179 D95 -0.07475 0.02336 0.000001000.00000 180 D96 -0.06647 0.00854 0.000001000.00000 181 D97 0.00685 -0.03071 0.000001000.00000 182 D98 -0.05151 -0.00924 0.000001000.00000 183 D99 -0.04323 -0.02406 0.000001000.00000 184 D100 0.00195 -0.01192 0.000001000.00000 185 D101 -0.05641 0.00955 0.000001000.00000 186 D102 -0.04813 -0.00526 0.000001000.00000 187 D103 0.07772 -0.05259 0.000001000.00000 188 D104 0.04922 -0.01575 0.000001000.00000 189 D105 0.06623 -0.03006 0.000001000.00000 RFO step: Lambda0=1.305655982D-07 Lambda=-1.66162619D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194231 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64166 -0.00008 0.00000 -0.00015 -0.00015 2.64150 R2 2.79473 -0.00001 0.00000 0.00020 0.00020 2.79492 R3 4.34397 -0.00004 0.00000 -0.00558 -0.00558 4.33840 R4 2.04103 -0.00001 0.00000 0.00009 0.00009 2.04112 R5 2.79700 -0.00003 0.00000 -0.00060 -0.00060 2.79640 R6 4.31830 0.00006 0.00000 0.00152 0.00152 4.31982 R7 2.04122 -0.00001 0.00000 -0.00013 -0.00013 2.04110 R8 2.64484 0.00002 0.00000 0.00050 0.00050 2.64534 R9 2.27169 0.00001 0.00000 0.00003 0.00003 2.27171 R10 4.78724 -0.00004 0.00000 -0.00082 -0.00082 4.78643 R11 2.64666 0.00001 0.00000 -0.00009 -0.00009 2.64657 R12 2.27173 0.00003 0.00000 0.00000 0.00000 2.27172 R13 2.65221 0.00008 0.00000 -0.00006 -0.00006 2.65215 R14 2.62930 0.00005 0.00000 0.00058 0.00058 2.62989 R15 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R16 2.62836 0.00010 0.00000 0.00107 0.00106 2.62943 R17 2.05545 0.00001 0.00000 0.00002 0.00002 2.05547 R18 2.86167 0.00003 0.00000 0.00023 0.00023 2.86190 R19 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R20 2.86205 0.00011 0.00000 0.00016 0.00016 2.86222 R21 4.80947 0.00004 0.00000 0.00035 0.00035 4.80981 R22 2.05504 0.00000 0.00000 -0.00003 -0.00003 2.05500 R23 2.94512 -0.00003 0.00000 -0.00022 -0.00022 2.94490 R24 2.06629 0.00003 0.00000 0.00024 0.00024 2.06653 R25 2.07472 0.00001 0.00000 0.00004 0.00004 2.07475 R26 2.06654 -0.00001 0.00000 -0.00006 -0.00006 2.06648 R27 2.07480 0.00001 0.00000 0.00004 0.00004 2.07485 A1 1.87323 0.00003 0.00000 0.00007 0.00007 1.87330 A2 1.86415 0.00002 0.00000 0.00034 0.00033 1.86449 A3 2.20668 0.00001 0.00000 -0.00030 -0.00030 2.20637 A4 1.73261 -0.00005 0.00000 -0.00126 -0.00126 1.73135 A5 2.08253 -0.00002 0.00000 -0.00060 -0.00060 2.08193 A6 1.58654 0.00000 0.00000 0.00220 0.00220 1.58874 A7 1.87157 0.00003 0.00000 0.00026 0.00026 1.87183 A8 1.86931 0.00001 0.00000 -0.00011 -0.00011 1.86920 A9 2.20519 0.00001 0.00000 0.00012 0.00012 2.20531 A10 1.73572 -0.00004 0.00000 -0.00050 -0.00050 1.73522 A11 2.08016 -0.00002 0.00000 0.00023 0.00023 2.08039 A12 1.58876 0.00000 0.00000 -0.00053 -0.00053 1.58823 A13 1.88633 -0.00003 0.00000 -0.00017 -0.00017 1.88616 A14 2.27579 0.00001 0.00000 0.00039 0.00039 2.27618 A15 1.61286 0.00006 0.00000 0.00149 0.00149 1.61435 A16 2.12087 0.00001 0.00000 -0.00023 -0.00023 2.12064 A17 1.49421 -0.00004 0.00000 0.00283 0.00283 1.49704 A18 1.57829 -0.00002 0.00000 -0.00400 -0.00400 1.57428 A19 1.89902 0.00001 0.00000 0.00016 0.00017 1.89919 A20 1.88594 -0.00004 0.00000 -0.00032 -0.00032 1.88562 A21 2.27711 0.00002 0.00000 0.00011 0.00011 2.27722 A22 2.11994 0.00002 0.00000 0.00021 0.00021 2.12015 A23 2.06943 -0.00003 0.00000 -0.00019 -0.00018 2.06924 A24 2.08802 0.00002 0.00000 0.00036 0.00036 2.08838 A25 2.09777 0.00000 0.00000 -0.00012 -0.00012 2.09765 A26 2.07002 -0.00002 0.00000 -0.00030 -0.00030 2.06972 A27 2.08804 0.00002 0.00000 0.00038 0.00038 2.08842 A28 2.09737 0.00000 0.00000 -0.00016 -0.00016 2.09721 A29 1.65203 -0.00002 0.00000 -0.00048 -0.00048 1.65155 A30 1.72765 -0.00001 0.00000 0.00104 0.00104 1.72869 A31 1.71836 -0.00002 0.00000 -0.00115 -0.00115 1.71721 A32 2.08393 0.00003 0.00000 0.00031 0.00031 2.08423 A33 2.08832 -0.00002 0.00000 -0.00014 -0.00014 2.08818 A34 2.02678 0.00000 0.00000 0.00009 0.00009 2.02687 A35 1.65702 -0.00003 0.00000 -0.00110 -0.00110 1.65593 A36 1.73313 -0.00003 0.00000 -0.00034 -0.00034 1.73278 A37 1.71625 0.00001 0.00000 -0.00053 -0.00053 1.71572 A38 2.08128 0.00004 0.00000 0.00076 0.00076 2.08204 A39 1.50901 -0.00003 0.00000 -0.00034 -0.00033 1.50868 A40 2.08794 -0.00003 0.00000 -0.00052 -0.00053 2.08741 A41 2.16132 -0.00003 0.00000 -0.00060 -0.00061 2.16072 A42 2.02613 0.00000 0.00000 0.00063 0.00063 2.02676 A43 1.43309 0.00001 0.00000 -0.00129 -0.00129 1.43180 A44 1.96983 -0.00002 0.00000 -0.00052 -0.00052 1.96930 A45 1.93440 0.00000 0.00000 -0.00025 -0.00026 1.93414 A46 1.85732 0.00001 0.00000 0.00030 0.00030 1.85763 A47 1.94883 0.00001 0.00000 0.00060 0.00060 1.94942 A48 1.90624 0.00001 0.00000 -0.00019 -0.00019 1.90605 A49 1.84006 -0.00001 0.00000 0.00010 0.00010 1.84016 A50 1.96944 0.00003 0.00000 0.00040 0.00040 1.96983 A51 1.93380 -0.00001 0.00000 0.00007 0.00007 1.93387 A52 1.85811 0.00001 0.00000 -0.00002 -0.00002 1.85809 A53 1.94928 0.00000 0.00000 0.00031 0.00031 1.94959 A54 1.90659 -0.00003 0.00000 -0.00073 -0.00073 1.90585 A55 1.83949 0.00001 0.00000 -0.00009 -0.00009 1.83939 A56 1.11459 0.00001 0.00000 0.00059 0.00059 1.11518 A57 1.85678 -0.00002 0.00000 -0.00144 -0.00145 1.85534 D1 0.00245 0.00000 0.00000 -0.00179 -0.00179 0.00065 D2 -1.84725 0.00003 0.00000 -0.00129 -0.00129 -1.84854 D3 2.61269 0.00002 0.00000 -0.00055 -0.00055 2.61215 D4 1.84721 -0.00003 0.00000 -0.00305 -0.00305 1.84416 D5 -0.00249 0.00000 0.00000 -0.00255 -0.00255 -0.00503 D6 -1.82573 -0.00001 0.00000 -0.00180 -0.00180 -1.82753 D7 -2.61930 -0.00001 0.00000 0.00003 0.00003 -2.61927 D8 1.81419 0.00001 0.00000 0.00053 0.00053 1.81472 D9 -0.00905 0.00001 0.00000 0.00128 0.00128 -0.00777 D10 0.07244 -0.00001 0.00000 0.00151 0.00152 0.07396 D11 -3.09049 0.00000 0.00000 0.00152 0.00152 -3.08897 D12 -1.86433 -0.00002 0.00000 0.00163 0.00163 -1.86269 D13 1.25593 -0.00001 0.00000 0.00163 0.00163 1.25756 D14 2.73787 0.00001 0.00000 -0.00007 -0.00007 2.73780 D15 -0.42507 0.00002 0.00000 -0.00006 -0.00007 -0.42513 D16 1.01717 0.00003 0.00000 0.00285 0.00285 1.02002 D17 -1.09059 0.00000 0.00000 0.00245 0.00245 -1.08814 D18 3.12772 0.00000 0.00000 0.00239 0.00239 3.13011 D19 2.96113 0.00004 0.00000 0.00253 0.00253 2.96366 D20 0.85337 0.00002 0.00000 0.00213 0.00213 0.85550 D21 -1.21150 0.00002 0.00000 0.00207 0.00207 -1.20943 D22 -1.22904 0.00001 0.00000 0.00220 0.00220 -1.22684 D23 2.94639 -0.00001 0.00000 0.00180 0.00180 2.94819 D24 0.88151 -0.00001 0.00000 0.00175 0.00174 0.88325 D25 -0.07660 0.00001 0.00000 0.00150 0.00150 -0.07510 D26 3.08619 0.00001 0.00000 0.00201 0.00201 3.08820 D27 -1.58053 0.00003 0.00000 -0.00195 -0.00195 -1.58249 D28 1.86653 0.00001 0.00000 0.00126 0.00126 1.86779 D29 -1.25387 0.00001 0.00000 0.00177 0.00177 -1.25210 D30 -2.73179 -0.00002 0.00000 0.00040 0.00040 -2.73140 D31 0.43099 -0.00002 0.00000 0.00091 0.00091 0.43190 D32 2.04746 0.00000 0.00000 -0.00306 -0.00306 2.04440 D33 -1.01292 -0.00003 0.00000 0.00175 0.00175 -1.01117 D34 1.09435 0.00000 0.00000 0.00220 0.00220 1.09655 D35 -3.12379 0.00000 0.00000 0.00263 0.00263 -3.12116 D36 -2.95783 -0.00005 0.00000 0.00170 0.00170 -2.95613 D37 -0.85056 -0.00002 0.00000 0.00215 0.00215 -0.84841 D38 1.21448 -0.00002 0.00000 0.00258 0.00258 1.21707 D39 1.23397 -0.00003 0.00000 0.00163 0.00163 1.23560 D40 -2.94195 0.00001 0.00000 0.00208 0.00208 -2.93987 D41 -0.87691 0.00001 0.00000 0.00252 0.00252 -0.87439 D42 1.95890 0.00001 0.00000 -0.00053 -0.00053 1.95837 D43 -1.77023 0.00005 0.00000 0.00085 0.00085 -1.76938 D44 0.12320 -0.00001 0.00000 -0.00053 -0.00053 0.12267 D45 -3.03732 -0.00001 0.00000 -0.00097 -0.00097 -3.03829 D46 1.71332 0.00004 0.00000 0.00197 0.00197 1.71529 D47 0.10292 -0.00003 0.00000 0.00408 0.00408 0.10700 D48 -1.78126 0.00001 0.00000 0.00429 0.00428 -1.77698 D49 2.37990 -0.00001 0.00000 0.00429 0.00429 2.38419 D50 -0.12168 0.00002 0.00000 -0.00056 -0.00056 -0.12224 D51 3.03895 0.00001 0.00000 -0.00056 -0.00056 3.03838 D52 0.00082 0.00000 0.00000 -0.00107 -0.00107 -0.00025 D53 -2.89039 0.00000 0.00000 -0.00070 -0.00070 -2.89109 D54 2.89113 -0.00001 0.00000 -0.00084 -0.00084 2.89029 D55 -0.00007 -0.00001 0.00000 -0.00047 -0.00047 -0.00055 D56 1.18413 -0.00001 0.00000 -0.00024 -0.00024 1.18390 D57 -0.62319 0.00003 0.00000 0.00065 0.00065 -0.62254 D58 1.59704 -0.00002 0.00000 -0.00003 -0.00003 1.59700 D59 2.97319 -0.00002 0.00000 -0.00163 -0.00163 2.97156 D60 -1.70473 0.00000 0.00000 -0.00054 -0.00054 -1.70527 D61 2.77112 0.00003 0.00000 0.00035 0.00035 2.77147 D62 -1.29183 -0.00001 0.00000 -0.00033 -0.00033 -1.29217 D63 0.08432 -0.00001 0.00000 -0.00193 -0.00193 0.08239 D64 -1.17997 -0.00002 0.00000 -0.00110 -0.00109 -1.18106 D65 0.61856 -0.00003 0.00000 -0.00010 -0.00010 0.61846 D66 -2.96857 0.00001 0.00000 0.00057 0.00057 -2.96801 D67 1.70986 -0.00001 0.00000 -0.00138 -0.00138 1.70848 D68 -2.77479 -0.00003 0.00000 -0.00038 -0.00039 -2.77518 D69 -0.07874 0.00002 0.00000 0.00028 0.00028 -0.07846 D70 1.17355 0.00000 0.00000 0.00131 0.00131 1.17486 D71 -1.02692 0.00000 0.00000 0.00054 0.00054 -1.02639 D72 -3.01837 -0.00001 0.00000 0.00063 0.00063 -3.01774 D73 -0.58171 0.00002 0.00000 0.00117 0.00117 -0.58054 D74 -2.78218 0.00001 0.00000 0.00039 0.00039 -2.78179 D75 1.50956 0.00000 0.00000 0.00048 0.00048 1.51004 D76 2.99017 -0.00002 0.00000 0.00059 0.00059 2.99076 D77 0.78970 -0.00002 0.00000 -0.00019 -0.00019 0.78951 D78 -1.20174 -0.00003 0.00000 -0.00010 -0.00010 -1.20185 D79 -1.17029 0.00002 0.00000 0.00190 0.00190 -1.16838 D80 1.03036 0.00002 0.00000 0.00209 0.00209 1.03245 D81 3.02235 0.00002 0.00000 0.00224 0.00224 3.02459 D82 0.59344 -0.00001 0.00000 0.00061 0.00061 0.59405 D83 2.79409 -0.00002 0.00000 0.00080 0.00080 2.79488 D84 -1.49712 -0.00002 0.00000 0.00095 0.00095 -1.49617 D85 -1.27177 0.00002 0.00000 0.00091 0.00091 -1.27086 D86 0.92888 0.00002 0.00000 0.00109 0.00109 0.92997 D87 2.92086 0.00002 0.00000 0.00125 0.00125 2.92211 D88 -2.98729 0.00002 0.00000 0.00252 0.00252 -2.98477 D89 -0.78664 0.00002 0.00000 0.00270 0.00270 -0.78393 D90 1.20534 0.00002 0.00000 0.00286 0.00286 1.20820 D91 -1.91276 -0.00001 0.00000 0.00193 0.00193 -1.91083 D92 0.23785 0.00000 0.00000 0.00241 0.00241 0.24026 D93 2.26601 0.00001 0.00000 0.00220 0.00220 2.26821 D94 -0.00731 0.00000 0.00000 -0.00126 -0.00126 -0.00857 D95 2.18484 0.00001 0.00000 -0.00061 -0.00061 2.18423 D96 -2.07043 0.00000 0.00000 -0.00099 -0.00099 -2.07142 D97 -2.20020 0.00001 0.00000 -0.00098 -0.00098 -2.20118 D98 -0.00805 0.00001 0.00000 -0.00033 -0.00033 -0.00838 D99 2.01987 0.00000 0.00000 -0.00072 -0.00071 2.01915 D100 2.05484 0.00001 0.00000 -0.00133 -0.00133 2.05351 D101 -2.03620 0.00001 0.00000 -0.00068 -0.00068 -2.03688 D102 -0.00828 0.00000 0.00000 -0.00106 -0.00106 -0.00934 D103 -0.77937 0.00000 0.00000 -0.00329 -0.00329 -0.78267 D104 1.43293 -0.00002 0.00000 -0.00373 -0.00373 1.42920 D105 -2.78219 -0.00001 0.00000 -0.00358 -0.00358 -2.78577 Item Value Threshold Converged? Maximum Force 0.000113 0.000015 NO RMS Force 0.000025 0.000010 NO Maximum Displacement 0.009418 0.000060 NO RMS Displacement 0.001942 0.000040 NO Predicted change in Energy=-7.655021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628666 0.783523 0.178841 2 6 0 -1.626498 -0.103607 0.592655 3 6 0 -0.951699 -1.329650 1.073533 4 8 0 0.422024 -1.187230 0.845060 5 6 0 0.672861 0.116154 0.398194 6 8 0 -1.406840 -2.328874 1.562958 7 8 0 1.793641 0.518220 0.232828 8 6 0 -2.987437 0.310323 -1.790585 9 6 0 -1.983157 1.195317 -2.212360 10 6 0 -0.655485 0.790060 -2.116774 11 6 0 -2.611902 -0.934770 -1.295125 12 6 0 -1.418941 -1.644414 -1.901194 13 6 0 -0.301269 -0.661618 -2.363196 14 1 0 -0.679861 1.862178 0.201887 15 1 0 -2.590247 0.162246 1.001470 16 1 0 -3.354974 -1.569404 -0.817994 17 1 0 -3.998579 0.679140 -1.633561 18 1 0 -2.224166 2.242764 -2.379312 19 1 0 0.140558 1.512111 -2.282679 20 1 0 0.664668 -0.907447 -1.913367 21 1 0 -0.153467 -0.766295 -3.446117 22 1 0 -1.031140 -2.405334 -1.218194 23 1 0 -1.795800 -2.197688 -2.771410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397824 0.000000 3 C 2.317396 1.479791 0.000000 4 O 2.330593 2.331178 1.399856 0.000000 5 C 1.479010 2.318009 2.277197 1.400506 0.000000 6 O 3.494045 2.437530 1.202140 2.272327 3.414673 7 O 2.437390 3.494781 3.414425 2.272602 1.202144 8 C 3.109077 2.775486 3.877746 4.562205 4.269220 9 C 2.778860 3.111674 4.270416 4.561715 3.877373 10 C 2.295781 3.013721 3.841740 3.720640 2.922964 11 C 3.009706 2.285949 2.919374 3.721402 3.842062 12 C 3.293321 2.938784 3.027605 3.337677 3.572454 13 C 2.942375 3.287044 3.560958 3.330514 3.029709 14 H 1.080115 2.216558 3.319853 3.305557 2.217429 15 H 2.215966 1.080101 2.217157 3.304440 3.318726 16 H 3.736670 2.669479 3.067750 4.144577 4.532513 17 H 3.827795 3.345967 4.543905 5.400799 5.125167 18 H 3.349500 3.833438 5.128689 5.400348 4.542002 19 H 2.679855 3.741734 4.531311 4.141064 3.069059 20 H 2.984866 3.489376 3.422348 2.783177 2.528071 21 H 3.970903 4.349788 4.624043 4.350009 4.029921 22 H 3.504641 2.988574 2.532868 2.802229 3.445902 23 H 4.353597 3.966204 4.031077 4.361035 4.636221 6 7 8 9 10 6 O 0.000000 7 O 4.485339 0.000000 8 C 4.550813 5.195780 0.000000 9 C 5.196642 4.549902 1.403456 0.000000 10 C 4.881876 3.404812 2.403029 1.391432 0.000000 11 C 3.400638 4.884120 1.391676 2.402896 2.734541 12 C 3.531145 4.421733 2.508667 2.911913 2.560469 13 C 4.406439 3.538362 2.913426 2.509922 1.514451 14 H 4.466087 2.815207 3.420981 2.823451 2.554647 15 H 2.814499 4.464975 2.824049 3.429941 3.723023 16 H 3.168746 5.654258 2.148113 3.386712 3.813285 17 H 5.097352 6.087620 1.087700 2.159485 3.379657 18 H 6.091748 5.093142 2.159516 1.087705 2.154075 19 H 5.651241 3.169901 3.386857 2.148364 1.087458 20 H 4.289106 2.813052 3.851742 3.394406 2.160025 21 H 5.394759 4.356127 3.454169 2.952600 2.107467 22 H 2.807455 4.316483 3.395515 3.854788 3.340525 23 H 4.353762 5.411626 2.944849 3.443853 3.264277 11 12 13 14 15 11 C 0.000000 12 C 1.514619 0.000000 13 C 2.560158 1.558372 0.000000 14 H 3.714397 4.155163 3.618360 0.000000 15 H 2.545242 3.614061 4.152005 2.679305 0.000000 16 H 1.087461 2.219724 3.540739 4.469021 2.625618 17 H 2.154557 3.482107 4.000013 3.972700 3.032155 18 H 3.379722 3.998392 3.483278 3.031883 3.986509 19 H 3.812941 3.541358 2.219638 2.639830 4.479404 20 H 3.334499 2.210135 1.093532 3.735356 4.498332 21 H 3.270941 2.181583 1.097963 4.527019 5.155688 22 H 2.160390 1.093562 2.210042 4.511285 3.734995 23 H 2.107226 1.097912 2.181690 5.154448 4.520515 16 17 18 19 20 16 H 0.000000 17 H 2.476960 0.000000 18 H 4.271892 2.479840 0.000000 19 H 4.884647 4.271727 2.476916 0.000000 20 H 4.218478 4.933703 4.299569 2.503066 0.000000 21 H 4.219202 4.489937 3.805300 2.575106 1.743156 22 H 2.501828 4.300257 4.937238 4.225207 2.367002 23 H 2.577130 3.797773 4.478264 4.213187 2.907725 21 22 23 21 H 0.000000 22 H 2.901792 0.000000 23 H 2.280652 1.743646 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415773 -0.699880 -1.112998 2 6 0 0.412022 0.697939 -1.112905 3 6 0 1.484263 1.139521 -0.193620 4 8 0 2.036193 0.002305 0.407804 5 6 0 1.488718 -1.137672 -0.193979 6 8 0 1.872595 2.244499 0.077236 7 8 0 1.881945 -2.240831 0.077244 8 6 0 -2.333514 0.693810 -0.706288 9 6 0 -2.331878 -0.709619 -0.697804 10 6 0 -1.409332 -1.369462 0.108175 11 6 0 -1.412318 1.365031 0.092225 12 6 0 -1.039467 0.785301 1.440916 13 6 0 -1.031273 -0.773033 1.447916 14 1 0 0.127389 -1.341802 -1.932400 15 1 0 0.126360 1.337502 -1.935081 16 1 0 -1.288700 2.439835 -0.017704 17 1 0 -2.870573 1.226639 -1.487793 18 1 0 -2.868098 -1.253152 -1.472493 19 1 0 -1.280659 -2.444731 0.009158 20 1 0 -0.073132 -1.170836 1.793649 21 1 0 -1.774701 -1.134742 2.170414 22 1 0 -0.088407 1.196116 1.791053 23 1 0 -1.793310 1.145768 2.153092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957755 0.8574812 0.6605569 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1309343465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000993 -0.000139 -0.001297 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679309148 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074013 0.000058077 -0.000044146 2 6 0.000034952 0.000039017 0.000085243 3 6 0.000018265 -0.000063732 -0.000043473 4 8 0.000014855 -0.000010470 -0.000000055 5 6 -0.000043103 -0.000026461 0.000029044 6 8 -0.000009778 0.000001623 0.000008933 7 8 -0.000001687 -0.000005095 -0.000016948 8 6 0.000091310 -0.000129569 -0.000027186 9 6 0.000152151 -0.000073519 -0.000029855 10 6 -0.000186851 0.000046944 0.000106036 11 6 -0.000154696 0.000089569 -0.000027449 12 6 -0.000018377 0.000038587 0.000037159 13 6 0.000013480 0.000033527 -0.000061081 14 1 0.000006704 -0.000017294 -0.000025275 15 1 -0.000024734 0.000025802 0.000014627 16 1 0.000019770 -0.000051163 -0.000025476 17 1 0.000006467 0.000001375 0.000005041 18 1 0.000002570 -0.000006438 0.000006932 19 1 0.000007709 -0.000014424 -0.000003046 20 1 -0.000001645 -0.000008907 -0.000005255 21 1 -0.000003557 0.000031348 0.000000393 22 1 0.000015897 0.000048175 0.000007530 23 1 -0.000013716 -0.000006969 0.000008306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186851 RMS 0.000051998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162453 RMS 0.000020978 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 18 19 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01876 -0.00022 0.00293 0.00719 0.00822 Eigenvalues --- 0.01208 0.01294 0.01334 0.01393 0.01722 Eigenvalues --- 0.01833 0.01987 0.02035 0.02416 0.02617 Eigenvalues --- 0.03000 0.03335 0.03439 0.03783 0.03973 Eigenvalues --- 0.04230 0.04647 0.04687 0.04947 0.05169 Eigenvalues --- 0.05845 0.06217 0.07220 0.08179 0.08768 Eigenvalues --- 0.09434 0.09843 0.10717 0.11082 0.11273 Eigenvalues --- 0.12844 0.13542 0.15579 0.16800 0.18518 Eigenvalues --- 0.19112 0.21638 0.22830 0.23474 0.25847 Eigenvalues --- 0.26684 0.29878 0.30270 0.31137 0.32408 Eigenvalues --- 0.33152 0.33242 0.33706 0.34430 0.35021 Eigenvalues --- 0.35273 0.35600 0.36170 0.36383 0.37482 Eigenvalues --- 0.41570 0.92656 0.937611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.50607 0.45865 0.23885 -0.18466 -0.16792 D14 D15 D3 D32 D57 1 0.15417 0.14330 0.13828 -0.13226 0.12738 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06853 -0.06585 0.00003 -0.01876 2 R2 0.01407 -0.00595 -0.00001 -0.00022 3 R3 -0.28217 0.50607 -0.00001 0.00293 4 R4 0.00573 -0.01009 0.00003 0.00719 5 R5 0.00750 0.01977 0.00000 0.00822 6 R6 -0.27690 0.45865 0.00000 0.01208 7 R7 0.01131 -0.00657 0.00000 0.01294 8 R8 0.00189 -0.01105 -0.00001 0.01334 9 R9 -0.00119 -0.00028 0.00001 0.01393 10 R10 0.25009 0.05248 0.00001 0.01722 11 R11 0.00118 0.00107 0.00000 0.01833 12 R12 -0.00119 0.00120 0.00002 0.01987 13 R13 -0.05182 0.09930 0.00005 0.02035 14 R14 0.06167 -0.07015 0.00004 0.02416 15 R15 -0.00049 0.00047 0.00000 0.02617 16 R16 0.05765 -0.07810 0.00001 0.03000 17 R17 -0.00049 -0.00042 -0.00005 0.03335 18 R18 0.04823 -0.01728 0.00005 0.03439 19 R19 0.00216 0.00151 0.00003 0.03783 20 R20 0.02239 -0.02665 -0.00002 0.03973 21 R21 0.03354 0.23885 0.00006 0.04230 22 R22 0.00216 0.00186 -0.00001 0.04647 23 R23 0.00194 0.00268 0.00004 0.04687 24 R24 0.00511 -0.00270 -0.00002 0.04947 25 R25 -0.00139 -0.00002 -0.00002 0.05169 26 R26 0.00064 0.00255 0.00006 0.05845 27 R27 -0.00263 0.00329 -0.00003 0.06217 28 A1 -0.00893 0.01215 -0.00003 0.07220 29 A2 0.01553 -0.02782 0.00002 0.08179 30 A3 -0.06053 0.04060 -0.00003 0.08768 31 A4 0.01658 -0.01635 0.00002 0.09434 32 A5 -0.01959 0.03793 0.00003 0.09843 33 A6 0.13003 -0.11996 -0.00001 0.10717 34 A7 -0.01167 -0.00023 0.00001 0.11082 35 A8 -0.01116 -0.00117 0.00001 0.11273 36 A9 -0.05557 0.02039 -0.00003 0.12844 37 A10 0.01557 -0.01438 0.00001 0.13542 38 A11 -0.02134 0.04309 0.00001 0.15579 39 A12 0.15238 -0.09470 -0.00003 0.16800 40 A13 0.00779 0.00277 0.00003 0.18518 41 A14 -0.00561 -0.00165 0.00002 0.19112 42 A15 -0.01978 0.00357 0.00002 0.21638 43 A16 -0.00219 -0.00099 -0.00005 0.22830 44 A17 0.00290 0.02684 0.00001 0.23474 45 A18 0.01532 -0.01893 0.00004 0.25847 46 A19 0.01133 -0.01416 0.00003 0.26684 47 A20 0.00327 0.00349 0.00004 0.29878 48 A21 -0.00307 -0.00278 -0.00002 0.30270 49 A22 -0.00021 -0.00091 -0.00008 0.31137 50 A23 -0.01449 0.02336 0.00002 0.32408 51 A24 0.02648 -0.02021 0.00001 0.33152 52 A25 0.00674 -0.00043 -0.00003 0.33242 53 A26 -0.02092 0.00573 0.00004 0.33706 54 A27 0.01694 -0.01270 -0.00001 0.34430 55 A28 0.00717 0.00741 0.00004 0.35021 56 A29 0.04622 -0.02463 0.00004 0.35273 57 A30 0.09337 -0.07750 0.00007 0.35600 58 A31 0.03311 -0.02389 0.00000 0.36170 59 A32 -0.04791 0.03748 -0.00004 0.36383 60 A33 -0.01288 0.01093 -0.00015 0.37482 61 A34 -0.01376 0.00595 -0.00005 0.41570 62 A35 0.01904 -0.02597 0.00001 0.92656 63 A36 0.11173 -0.07565 0.00000 0.93761 64 A37 0.02961 -0.01895 0.000001000.00000 65 A38 -0.03904 0.02901 0.000001000.00000 66 A39 0.01007 -0.01827 0.000001000.00000 67 A40 -0.01625 -0.00530 0.000001000.00000 68 A41 0.11269 -0.09883 0.000001000.00000 69 A42 -0.01484 0.02885 0.000001000.00000 70 A43 0.03344 -0.00525 0.000001000.00000 71 A44 -0.01296 0.02269 0.000001000.00000 72 A45 -0.00213 0.01384 0.000001000.00000 73 A46 0.01063 -0.01995 0.000001000.00000 74 A47 -0.01254 -0.00760 0.000001000.00000 75 A48 0.01971 -0.00350 0.000001000.00000 76 A49 0.00005 -0.00869 0.000001000.00000 77 A50 -0.02725 0.01899 0.000001000.00000 78 A51 -0.02341 0.00969 0.000001000.00000 79 A52 0.04989 -0.01304 0.000001000.00000 80 A53 -0.00673 -0.00527 0.000001000.00000 81 A54 0.00702 -0.00554 0.000001000.00000 82 A55 0.00649 -0.00747 0.000001000.00000 83 A56 -0.15047 0.11871 0.000001000.00000 84 A57 -0.08436 0.07145 0.000001000.00000 85 D1 -0.00248 0.00387 0.000001000.00000 86 D2 -0.01062 0.02062 0.000001000.00000 87 D3 -0.17746 0.13828 0.000001000.00000 88 D4 0.01889 -0.02096 0.000001000.00000 89 D5 0.01074 -0.00422 0.000001000.00000 90 D6 -0.15610 0.11344 0.000001000.00000 91 D7 0.17581 -0.18466 0.000001000.00000 92 D8 0.16767 -0.16792 0.000001000.00000 93 D9 0.00083 -0.05025 0.000001000.00000 94 D10 -0.00597 -0.02015 0.000001000.00000 95 D11 -0.00635 -0.03102 0.000001000.00000 96 D12 -0.02682 0.01302 0.000001000.00000 97 D13 -0.02720 0.00216 0.000001000.00000 98 D14 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0.000001000.00000 145 D61 -0.18961 0.11819 0.000001000.00000 146 D62 -0.06154 -0.00214 0.000001000.00000 147 D63 -0.01381 -0.01811 0.000001000.00000 148 D64 0.06513 -0.02663 0.000001000.00000 149 D65 0.19154 -0.12384 0.000001000.00000 150 D66 0.00134 0.01382 0.000001000.00000 151 D67 0.08175 -0.02650 0.000001000.00000 152 D68 0.20816 -0.12371 0.000001000.00000 153 D69 0.01796 0.01395 0.000001000.00000 154 D70 -0.04223 0.04891 0.000001000.00000 155 D71 0.00668 0.03343 0.000001000.00000 156 D72 -0.01676 0.04460 0.000001000.00000 157 D73 -0.14024 0.11469 0.000001000.00000 158 D74 -0.09133 0.09921 0.000001000.00000 159 D75 -0.11478 0.11038 0.000001000.00000 160 D76 0.04285 -0.01914 0.000001000.00000 161 D77 0.09176 -0.03462 0.000001000.00000 162 D78 0.06831 -0.02345 0.000001000.00000 163 D79 0.05636 -0.04987 0.000001000.00000 164 D80 0.02783 -0.03133 0.000001000.00000 165 D81 0.03267 -0.04569 0.000001000.00000 166 D82 0.13545 -0.11813 0.000001000.00000 167 D83 0.10692 -0.09960 0.000001000.00000 168 D84 0.11176 -0.11396 0.000001000.00000 169 D85 0.06599 -0.03910 0.000001000.00000 170 D86 0.03746 -0.02056 0.000001000.00000 171 D87 0.04231 -0.03492 0.000001000.00000 172 D88 -0.03448 0.00489 0.000001000.00000 173 D89 -0.06300 0.02343 0.000001000.00000 174 D90 -0.05816 0.00907 0.000001000.00000 175 D91 -0.02606 0.00335 0.000001000.00000 176 D92 -0.02642 -0.01008 0.000001000.00000 177 D93 -0.00227 0.00431 0.000001000.00000 178 D94 -0.01621 -0.00292 0.000001000.00000 179 D95 -0.07467 0.02090 0.000001000.00000 180 D96 -0.06634 0.00528 0.000001000.00000 181 D97 0.00698 -0.03334 0.000001000.00000 182 D98 -0.05148 -0.00952 0.000001000.00000 183 D99 -0.04315 -0.02514 0.000001000.00000 184 D100 0.00212 -0.01610 0.000001000.00000 185 D101 -0.05634 0.00772 0.000001000.00000 186 D102 -0.04801 -0.00791 0.000001000.00000 187 D103 0.07826 -0.06472 0.000001000.00000 188 D104 0.04976 -0.02975 0.000001000.00000 189 D105 0.06680 -0.04322 0.000001000.00000 RFO step: Lambda0=5.544800764D-08 Lambda=-2.17834556D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.06505881 RMS(Int)= 0.00232115 Iteration 2 RMS(Cart)= 0.00270323 RMS(Int)= 0.00103410 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00103410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64150 0.00002 0.00000 0.00330 0.00212 2.64362 R2 2.79492 -0.00001 0.00000 0.00721 0.00674 2.80166 R3 4.33840 -0.00003 0.00000 -0.16449 -0.16425 4.17415 R4 2.04112 -0.00002 0.00000 0.00031 0.00031 2.04143 R5 2.79640 0.00003 0.00000 -0.00215 -0.00225 2.79415 R6 4.31982 0.00003 0.00000 0.10389 0.10140 4.42122 R7 2.04110 0.00003 0.00000 0.00051 0.00204 2.04314 R8 2.64534 0.00000 0.00000 0.00836 0.00863 2.65398 R9 2.27171 0.00001 0.00000 0.00054 0.00054 2.27226 R10 4.78643 -0.00002 0.00000 0.00070 0.00206 4.78849 R11 2.64657 0.00000 0.00000 -0.01083 -0.01107 2.63550 R12 2.27172 0.00000 0.00000 -0.00024 -0.00024 2.27148 R13 2.65215 0.00002 0.00000 0.00012 0.00048 2.65263 R14 2.62989 -0.00013 0.00000 -0.01440 -0.01441 2.61548 R15 2.05545 -0.00001 0.00000 0.00044 0.00044 2.05589 R16 2.62943 -0.00016 0.00000 -0.00423 -0.00386 2.62556 R17 2.05547 -0.00001 0.00000 -0.00056 -0.00056 2.05491 R18 2.86190 -0.00005 0.00000 0.00549 0.00652 2.86842 R19 2.05500 0.00000 0.00000 -0.00019 -0.00019 2.05481 R20 2.86222 -0.00004 0.00000 -0.00441 -0.00530 2.85692 R21 4.80981 0.00004 0.00000 -0.01269 -0.01306 4.79675 R22 2.05500 0.00000 0.00000 -0.00063 -0.00063 2.05437 R23 2.94490 0.00001 0.00000 0.00006 0.00083 2.94573 R24 2.06653 -0.00002 0.00000 -0.00082 0.00020 2.06674 R25 2.07475 0.00000 0.00000 0.00146 0.00146 2.07621 R26 2.06648 0.00000 0.00000 -0.00082 -0.00082 2.06566 R27 2.07485 0.00000 0.00000 -0.00190 -0.00190 2.07294 A1 1.87330 -0.00001 0.00000 -0.00502 -0.00489 1.86840 A2 1.86449 0.00000 0.00000 0.01335 0.01031 1.87480 A3 2.20637 0.00000 0.00000 -0.01054 -0.01152 2.19486 A4 1.73135 0.00001 0.00000 -0.03315 -0.03299 1.69836 A5 2.08193 0.00001 0.00000 -0.00731 -0.00722 2.07471 A6 1.58874 -0.00001 0.00000 0.05582 0.05786 1.64660 A7 1.87183 0.00000 0.00000 0.00351 0.00297 1.87480 A8 1.86920 -0.00001 0.00000 -0.00998 -0.01147 1.85773 A9 2.20531 0.00000 0.00000 0.01724 0.01629 2.22160 A10 1.73522 -0.00001 0.00000 0.00745 0.00677 1.74199 A11 2.08039 0.00001 0.00000 0.01469 0.01411 2.09449 A12 1.58823 0.00000 0.00000 -0.05837 -0.05689 1.53133 A13 1.88616 0.00000 0.00000 -0.00154 -0.00251 1.88366 A14 2.27618 0.00000 0.00000 0.00632 0.00580 2.28198 A15 1.61435 -0.00001 0.00000 0.02148 0.01836 1.63271 A16 2.12064 0.00001 0.00000 -0.00482 -0.00336 2.11728 A17 1.49704 0.00000 0.00000 0.11299 0.11377 1.61081 A18 1.57428 0.00001 0.00000 -0.11190 -0.11001 1.46427 A19 1.89919 -0.00001 0.00000 0.00178 0.00209 1.90127 A20 1.88562 0.00002 0.00000 0.00209 0.00111 1.88673 A21 2.27722 -0.00002 0.00000 -0.00599 -0.00552 2.27170 A22 2.12015 -0.00001 0.00000 0.00372 0.00415 2.12430 A23 2.06924 0.00002 0.00000 0.00634 0.00600 2.07524 A24 2.08838 -0.00001 0.00000 -0.00739 -0.00746 2.08092 A25 2.09765 -0.00001 0.00000 0.00169 0.00202 2.09967 A26 2.06972 0.00002 0.00000 -0.00219 -0.00230 2.06743 A27 2.08842 -0.00001 0.00000 -0.00326 -0.00329 2.08512 A28 2.09721 -0.00001 0.00000 0.00103 0.00084 2.09805 A29 1.65155 0.00003 0.00000 0.02921 0.03002 1.68157 A30 1.72869 0.00001 0.00000 0.04072 0.03923 1.76792 A31 1.71721 -0.00001 0.00000 -0.01139 -0.01055 1.70665 A32 2.08423 -0.00002 0.00000 -0.02040 -0.02118 2.06305 A33 2.08818 0.00002 0.00000 0.00850 0.00774 2.09592 A34 2.02687 -0.00001 0.00000 -0.01336 -0.01358 2.01328 A35 1.65593 0.00001 0.00000 0.00850 0.00839 1.66432 A36 1.73278 -0.00001 0.00000 -0.03039 -0.03166 1.70112 A37 1.71572 0.00001 0.00000 0.01675 0.01659 1.73231 A38 2.08204 -0.00004 0.00000 -0.01648 -0.01608 2.06595 A39 1.50868 0.00002 0.00000 0.04495 0.04582 1.55450 A40 2.08741 0.00004 0.00000 0.02426 0.02409 2.11150 A41 2.16072 0.00000 0.00000 -0.03588 -0.03883 2.12189 A42 2.02676 -0.00001 0.00000 -0.00547 -0.00539 2.02137 A43 1.43180 0.00001 0.00000 -0.00633 -0.00577 1.42603 A44 1.96930 0.00001 0.00000 0.00118 0.00086 1.97016 A45 1.93414 0.00000 0.00000 -0.00366 -0.00532 1.92882 A46 1.85763 -0.00002 0.00000 -0.00405 -0.00358 1.85405 A47 1.94942 -0.00001 0.00000 0.00898 0.01000 1.95943 A48 1.90605 0.00000 0.00000 -0.00507 -0.00518 1.90087 A49 1.84016 0.00000 0.00000 0.00191 0.00253 1.84269 A50 1.96983 -0.00001 0.00000 -0.00116 -0.00123 1.96860 A51 1.93387 0.00001 0.00000 0.00434 0.00389 1.93776 A52 1.85809 -0.00001 0.00000 -0.00819 -0.00768 1.85041 A53 1.94959 0.00000 0.00000 -0.00430 -0.00424 1.94535 A54 1.90585 0.00002 0.00000 0.00699 0.00699 1.91284 A55 1.83939 0.00000 0.00000 0.00251 0.00250 1.84189 A56 1.11518 0.00000 0.00000 0.05654 0.05544 1.17062 A57 1.85534 0.00002 0.00000 -0.02669 -0.03119 1.82415 D1 0.00065 -0.00001 0.00000 -0.05947 -0.06004 -0.05939 D2 -1.84854 0.00000 0.00000 -0.06518 -0.06412 -1.91266 D3 2.61215 0.00001 0.00000 0.01273 0.01372 2.62587 D4 1.84416 -0.00001 0.00000 -0.09322 -0.09483 1.74933 D5 -0.00503 0.00000 0.00000 -0.09893 -0.09891 -0.10394 D6 -1.82753 0.00001 0.00000 -0.02101 -0.02108 -1.84860 D7 -2.61927 -0.00002 0.00000 -0.01253 -0.01415 -2.63342 D8 1.81472 -0.00001 0.00000 -0.01825 -0.01823 1.79650 D9 -0.00777 0.00000 0.00000 0.05967 0.05961 0.05183 D10 0.07396 0.00001 0.00000 0.04672 0.04718 0.12113 D11 -3.08897 -0.00001 0.00000 0.03686 0.03604 -3.05294 D12 -1.86269 0.00001 0.00000 0.04681 0.05011 -1.81258 D13 1.25756 0.00000 0.00000 0.03694 0.03897 1.29653 D14 2.73780 0.00001 0.00000 0.00254 0.00344 2.74124 D15 -0.42513 0.00000 0.00000 -0.00733 -0.00770 -0.43283 D16 1.02002 -0.00002 0.00000 0.08090 0.08203 1.10205 D17 -1.08814 -0.00001 0.00000 0.08739 0.08754 -1.00061 D18 3.13011 0.00000 0.00000 0.09399 0.09464 -3.05844 D19 2.96366 -0.00004 0.00000 0.06649 0.06684 3.03050 D20 0.85550 -0.00003 0.00000 0.07298 0.07235 0.92785 D21 -1.20943 -0.00001 0.00000 0.07958 0.07945 -1.12998 D22 -1.22684 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0.07435 -2.86552 D41 -0.87439 -0.00002 0.00000 0.06451 0.06484 -0.80956 D42 1.95837 -0.00001 0.00000 -0.05410 -0.05557 1.90280 D43 -1.76938 0.00001 0.00000 0.02297 0.02361 -1.74576 D44 0.12267 0.00000 0.00000 -0.02380 -0.02388 0.09879 D45 -3.03829 0.00000 0.00000 -0.02595 -0.02676 -3.06505 D46 1.71529 -0.00002 0.00000 0.03564 0.03241 1.74770 D47 0.10700 -0.00001 0.00000 0.14324 0.14309 0.25009 D48 -1.77698 -0.00001 0.00000 0.14368 0.13992 -1.63705 D49 2.38419 -0.00001 0.00000 0.14373 0.14571 2.52990 D50 -0.12224 0.00000 0.00000 -0.01305 -0.01332 -0.13556 D51 3.03838 0.00001 0.00000 -0.00411 -0.00317 3.03521 D52 -0.00025 0.00000 0.00000 -0.03693 -0.03759 -0.03784 D53 -2.89109 0.00001 0.00000 -0.01751 -0.01760 -2.90869 D54 2.89029 -0.00001 0.00000 -0.03385 -0.03483 2.85546 D55 -0.00055 0.00000 0.00000 -0.01443 -0.01484 -0.01539 D56 1.18390 -0.00002 0.00000 -0.04129 -0.04198 1.14192 D57 -0.62254 -0.00001 0.00000 -0.00720 -0.00666 -0.62921 D58 1.59700 -0.00002 0.00000 -0.02638 -0.02885 1.56816 D59 2.97156 0.00000 0.00000 -0.01143 -0.01163 2.95993 D60 -1.70527 -0.00001 0.00000 -0.04305 -0.04338 -1.74865 D61 2.77147 0.00000 0.00000 -0.00896 -0.00806 2.76341 D62 -1.29217 -0.00001 0.00000 -0.02815 -0.03024 -1.32241 D63 0.08239 0.00002 0.00000 -0.01320 -0.01303 0.06936 D64 -1.18106 0.00000 0.00000 -0.01180 -0.01006 -1.19112 D65 0.61846 0.00003 0.00000 0.04885 0.04840 0.66686 D66 -2.96801 -0.00001 0.00000 -0.01778 -0.01772 -2.98572 D67 1.70848 -0.00001 0.00000 -0.03195 -0.03082 1.67766 D68 -2.77518 0.00002 0.00000 0.02869 0.02764 -2.74754 D69 -0.07846 -0.00001 0.00000 -0.03794 -0.03848 -0.11694 D70 1.17486 0.00001 0.00000 0.03864 0.03824 1.21310 D71 -1.02639 0.00002 0.00000 0.04181 0.04175 -0.98464 D72 -3.01774 0.00002 0.00000 0.04121 0.04111 -2.97663 D73 -0.58054 -0.00003 0.00000 -0.01491 -0.01440 -0.59494 D74 -2.78179 -0.00002 0.00000 -0.01173 -0.01090 -2.79268 D75 1.51004 -0.00001 0.00000 -0.01234 -0.01153 1.49851 D76 2.99076 -0.00001 0.00000 0.04392 0.04320 3.03396 D77 0.78951 0.00000 0.00000 0.04709 0.04671 0.83622 D78 -1.20185 0.00001 0.00000 0.04649 0.04608 -1.15577 D79 -1.16838 0.00000 0.00000 0.04869 0.04829 -1.12010 D80 1.03245 0.00000 0.00000 0.05867 0.05805 1.09050 D81 3.02459 0.00000 0.00000 0.05690 0.05648 3.08107 D82 0.59405 -0.00001 0.00000 0.03584 0.03542 0.62947 D83 2.79488 0.00000 0.00000 0.04582 0.04519 2.84007 D84 -1.49617 -0.00001 0.00000 0.04405 0.04362 -1.45255 D85 -1.27086 0.00000 0.00000 0.01379 0.01417 -1.25669 D86 0.92997 0.00001 0.00000 0.02377 0.02393 0.95391 D87 2.92211 0.00000 0.00000 0.02200 0.02236 2.94447 D88 -2.98477 -0.00001 0.00000 0.04761 0.04783 -2.93694 D89 -0.78393 -0.00001 0.00000 0.05759 0.05759 -0.72634 D90 1.20820 -0.00001 0.00000 0.05581 0.05602 1.26422 D91 -1.91083 0.00002 0.00000 0.08305 0.08312 -1.82771 D92 0.24026 -0.00002 0.00000 0.08340 0.08255 0.32281 D93 2.26821 -0.00001 0.00000 0.06624 0.06653 2.33474 D94 -0.00857 0.00001 0.00000 -0.02319 -0.02307 -0.03164 D95 2.18423 0.00001 0.00000 -0.02174 -0.02221 2.16202 D96 -2.07142 0.00002 0.00000 -0.01688 -0.01734 -2.08876 D97 -2.20118 0.00000 0.00000 -0.02642 -0.02467 -2.22585 D98 -0.00838 0.00000 0.00000 -0.02497 -0.02381 -0.03220 D99 2.01915 0.00001 0.00000 -0.02010 -0.01894 2.00021 D100 2.05351 0.00000 0.00000 -0.03089 -0.03042 2.02308 D101 -2.03688 0.00000 0.00000 -0.02944 -0.02956 -2.06645 D102 -0.00934 0.00001 0.00000 -0.02458 -0.02469 -0.03404 D103 -0.78267 -0.00001 0.00000 -0.12400 -0.12342 -0.90609 D104 1.42920 0.00001 0.00000 -0.11837 -0.11873 1.31047 D105 -2.78577 0.00001 0.00000 -0.11854 -0.11806 -2.90383 Item Value Threshold Converged? Maximum Force 0.000162 0.000015 NO RMS Force 0.000021 0.000010 NO Maximum Displacement 0.299085 0.000060 NO RMS Displacement 0.065120 0.000040 NO Predicted change in Energy=-5.568329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650920 0.813575 0.168332 2 6 0 -1.597834 -0.118321 0.606476 3 6 0 -0.864642 -1.335409 1.015604 4 8 0 0.503087 -1.113668 0.786349 5 6 0 0.685615 0.208450 0.381713 6 8 0 -1.263670 -2.383475 1.449387 7 8 0 1.782005 0.676490 0.227719 8 6 0 -2.987550 0.324477 -1.815668 9 6 0 -1.948115 1.180083 -2.213051 10 6 0 -0.637094 0.753976 -2.039683 11 6 0 -2.669861 -0.924321 -1.310523 12 6 0 -1.488459 -1.659198 -1.901990 13 6 0 -0.318087 -0.707790 -2.295621 14 1 0 -0.751462 1.887896 0.220543 15 1 0 -2.577269 0.086222 1.016139 16 1 0 -3.426635 -1.546363 -0.839142 17 1 0 -3.989662 0.728851 -1.689771 18 1 0 -2.161869 2.229244 -2.402873 19 1 0 0.186591 1.445367 -2.200516 20 1 0 0.614891 -0.997315 -1.805118 21 1 0 -0.122313 -0.791016 -3.371752 22 1 0 -1.163206 -2.462080 -1.234380 23 1 0 -1.859920 -2.159969 -2.806616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398945 0.000000 3 C 2.319845 1.478601 0.000000 4 O 2.329795 2.331724 1.404425 0.000000 5 C 1.482576 2.317636 2.277853 1.394648 0.000000 6 O 3.498241 2.439894 1.202427 2.274523 3.414339 7 O 2.437508 3.492634 3.416613 2.269882 1.202018 8 C 3.104080 2.827395 3.908716 4.585117 4.281832 9 C 2.736426 3.123825 4.233890 4.501786 3.822748 10 C 2.208863 2.947217 3.708381 3.574152 2.812528 11 C 3.046870 2.339608 2.972991 3.807929 3.925054 12 C 3.332013 2.945958 3.001057 3.389841 3.664697 13 C 2.914858 3.226050 3.414212 3.215214 3.002504 14 H 1.080278 2.211379 3.321842 3.302032 2.216236 15 H 2.226801 1.081182 2.225787 3.313779 3.326236 16 H 3.780067 2.733794 3.169920 4.274594 4.634701 17 H 3.821900 3.422177 4.620170 5.450765 5.140046 18 H 3.301239 3.858158 5.106421 5.333684 4.466059 19 H 2.590758 3.675391 4.379639 3.945908 2.906354 20 H 2.962449 3.388889 3.203092 2.596486 2.498219 21 H 3.922541 4.296042 4.482891 4.217230 3.967389 22 H 3.599994 3.011787 2.533960 2.945860 3.627895 23 H 4.376524 3.985751 4.034829 4.425826 4.717477 6 7 8 9 10 6 O 0.000000 7 O 4.486868 0.000000 8 C 4.578793 5.200769 0.000000 9 C 5.155662 4.486063 1.403709 0.000000 10 C 4.733899 3.316498 2.399854 1.389389 0.000000 11 C 3.423975 4.974726 1.384050 2.400831 2.735050 12 C 3.436107 4.548300 2.487910 2.893019 2.562653 13 C 4.210360 3.562845 2.902063 2.495571 1.517903 14 H 4.474039 2.808204 3.404486 2.802741 2.531300 15 H 2.830662 4.469149 2.871276 3.466992 3.680792 16 H 3.258303 5.762742 2.155560 3.392219 3.809777 17 H 5.193449 6.082076 1.087932 2.155306 3.370873 18 H 6.076499 4.988507 2.157474 1.087410 2.152501 19 H 5.484986 3.005469 3.388167 2.151163 1.087357 20 H 4.005275 2.880313 3.837295 3.387694 2.165527 21 H 5.204036 4.328532 3.446057 2.925982 2.103902 22 H 2.686796 4.545616 3.380981 3.852172 3.356832 23 H 4.303374 5.524156 2.902758 3.393530 3.251855 11 12 13 14 15 11 C 0.000000 12 C 1.511816 0.000000 13 C 2.558934 1.558812 0.000000 14 H 3.732691 4.198832 3.640945 0.000000 15 H 2.538332 3.570361 4.086822 2.685624 0.000000 16 H 1.087126 2.213347 3.533781 4.480359 2.613202 17 H 2.149112 3.464655 3.988917 3.934288 3.119259 18 H 3.375834 3.977983 3.469467 2.998012 4.056445 19 H 3.816651 3.540231 2.213555 2.633876 4.453434 20 H 3.322582 2.207160 1.093099 3.780828 4.395843 21 H 3.279700 2.186388 1.096955 4.525149 5.103915 22 H 2.154184 1.093669 2.217655 4.605283 3.682153 23 H 2.102647 1.098682 2.178804 5.174706 4.491483 16 17 18 19 20 16 H 0.000000 17 H 2.493425 0.000000 18 H 4.277861 2.469923 0.000000 19 H 4.884587 4.267944 2.484084 0.000000 20 H 4.191479 4.918828 4.298649 2.511269 0.000000 21 H 4.231218 4.482794 3.771005 2.543349 1.743666 22 H 2.473431 4.286989 4.936722 4.245411 2.373375 23 H 2.588834 3.758780 4.418073 4.189750 2.911950 21 22 23 21 H 0.000000 22 H 2.905903 0.000000 23 H 2.283131 1.746026 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449036 -0.734195 -1.086638 2 6 0 0.372786 0.660729 -1.160277 3 6 0 1.382623 1.208941 -0.229712 4 8 0 2.021225 0.128523 0.400601 5 6 0 1.566754 -1.060645 -0.168940 6 8 0 1.669013 2.345958 0.036753 7 8 0 2.043277 -2.124410 0.124617 8 6 0 -2.411770 0.417770 -0.734383 9 6 0 -2.231688 -0.966725 -0.588965 10 6 0 -1.195787 -1.418265 0.219380 11 6 0 -1.583149 1.277309 -0.034259 12 6 0 -1.143669 0.877922 1.356042 13 6 0 -0.897930 -0.654920 1.497118 14 1 0 0.211414 -1.422379 -1.884722 15 1 0 0.028231 1.254703 -1.995400 16 1 0 -1.577121 2.343879 -0.244581 17 1 0 -3.024360 0.790757 -1.552435 18 1 0 -2.717673 -1.645501 -1.285774 19 1 0 -0.939548 -2.474839 0.237757 20 1 0 0.113427 -0.866654 1.853758 21 1 0 -1.570510 -1.066742 2.259581 22 1 0 -0.276644 1.467063 1.667960 23 1 0 -1.958568 1.171619 2.031900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2018804 0.8671234 0.6650397 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.3683582695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.80D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998695 0.032065 -0.002436 -0.039665 Ang= 5.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678554111 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314916 -0.000805037 -0.000528060 2 6 -0.002402356 -0.003174741 -0.000947236 3 6 -0.001471389 0.001911494 0.000316249 4 8 -0.000103444 -0.000796174 0.000990477 5 6 0.000918819 0.000181063 0.000346433 6 8 0.000323413 0.000289011 0.000446304 7 8 -0.000056831 0.000054239 0.000040573 8 6 -0.003114580 0.006439406 0.000065900 9 6 -0.005682638 0.002525606 0.000785718 10 6 0.005080263 -0.002569465 -0.001241172 11 6 0.005039171 -0.004495194 0.000114770 12 6 0.000516756 -0.001846548 -0.001716404 13 6 0.000338960 -0.000202798 0.001844900 14 1 0.000176970 0.000470615 -0.000412950 15 1 0.001823049 0.000418260 0.000772081 16 1 -0.001017975 0.001331863 0.000122315 17 1 -0.000194496 -0.000017383 -0.000250876 18 1 -0.000221226 0.000240452 -0.000041590 19 1 -0.000507694 0.000881527 -0.000095569 20 1 0.000031086 -0.000032079 -0.000498710 21 1 -0.000321268 -0.000711274 -0.000092888 22 1 0.000977052 0.000401218 -0.000370369 23 1 0.000183275 -0.000494061 0.000350104 ------------------------------------------------------------------- Cartesian Forces: Max 0.006439406 RMS 0.001777618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005892627 RMS 0.000768489 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01998 0.00166 0.00277 0.00686 0.00830 Eigenvalues --- 0.01145 0.01230 0.01309 0.01372 0.01728 Eigenvalues --- 0.01770 0.01987 0.02236 0.02314 0.02533 Eigenvalues --- 0.02954 0.03290 0.03400 0.03804 0.03989 Eigenvalues --- 0.04329 0.04661 0.04687 0.04941 0.05173 Eigenvalues --- 0.05792 0.06228 0.07237 0.08180 0.08727 Eigenvalues --- 0.09451 0.09874 0.10772 0.11066 0.11311 Eigenvalues --- 0.12824 0.13469 0.15581 0.16752 0.18471 Eigenvalues --- 0.19138 0.21674 0.22722 0.23479 0.25845 Eigenvalues --- 0.26681 0.29889 0.30283 0.31149 0.32412 Eigenvalues --- 0.33151 0.33246 0.33914 0.34434 0.35030 Eigenvalues --- 0.35286 0.35674 0.36163 0.36443 0.37564 Eigenvalues --- 0.41570 0.92657 0.937571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.56861 0.40818 0.18894 -0.17133 -0.17021 D14 D3 D15 A6 D65 1 0.14820 0.14260 0.14254 -0.12780 -0.12399 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06655 -0.06512 -0.00118 -0.01998 2 R2 0.01273 -0.00850 -0.00107 0.00166 3 R3 -0.25516 0.56861 -0.00047 0.00277 4 R4 0.00554 -0.00977 0.00073 0.00686 5 R5 0.00679 0.02752 0.00012 0.00830 6 R6 -0.27888 0.40818 0.00018 0.01145 7 R7 0.00929 -0.00266 0.00015 0.01230 8 R8 0.00006 -0.01774 0.00001 0.01309 9 R9 -0.00120 -0.00050 -0.00053 0.01372 10 R10 0.25328 0.07258 0.00038 0.01728 11 R11 0.00119 0.00275 0.00039 0.01770 12 R12 -0.00110 0.00133 -0.00092 0.01987 13 R13 -0.05240 0.10387 0.00127 0.02236 14 R14 0.06325 -0.08317 -0.00111 0.02314 15 R15 -0.00054 0.00043 -0.00033 0.02533 16 R16 0.05576 -0.09086 -0.00063 0.02954 17 R17 -0.00041 -0.00068 0.00085 0.03290 18 R18 0.05139 -0.02365 0.00006 0.03400 19 R19 0.00213 0.00121 -0.00074 0.03804 20 R20 0.01965 -0.02351 -0.00075 0.03989 21 R21 0.04373 0.18894 -0.00183 0.04329 22 R22 0.00219 0.00182 -0.00013 0.04661 23 R23 0.00386 0.00672 0.00120 0.04687 24 R24 0.00697 -0.00567 0.00064 0.04941 25 R25 -0.00153 -0.00065 0.00017 0.05173 26 R26 0.00071 0.00331 -0.00191 0.05792 27 R27 -0.00237 0.00267 0.00125 0.06228 28 A1 -0.00753 0.01035 0.00225 0.07237 29 A2 0.01440 -0.03593 -0.00067 0.08180 30 A3 -0.06479 0.04945 -0.00024 0.08727 31 A4 0.01655 -0.00963 0.00069 0.09451 32 A5 -0.02113 0.04496 -0.00134 0.09874 33 A6 0.12638 -0.12780 0.00086 0.10772 34 A7 -0.01315 -0.00089 0.00000 0.11066 35 A8 -0.00969 0.00822 0.00051 0.11311 36 A9 -0.04995 0.01031 -0.00082 0.12824 37 A10 0.01423 -0.00371 0.00082 0.13469 38 A11 -0.01528 0.03686 0.00058 0.15581 39 A12 0.15543 -0.09533 0.00054 0.16752 40 A13 0.00915 0.00316 -0.00070 0.18471 41 A14 -0.00604 -0.00666 -0.00188 0.19138 42 A15 -0.02083 -0.01339 -0.00015 0.21674 43 A16 -0.00311 0.00360 0.00101 0.22722 44 A17 -0.01576 0.01718 0.00016 0.23479 45 A18 0.03050 0.00194 -0.00069 0.25845 46 A19 0.01013 -0.01591 -0.00153 0.26681 47 A20 0.00322 0.00837 -0.00067 0.29889 48 A21 -0.00233 -0.00370 0.00110 0.30283 49 A22 -0.00086 -0.00482 0.00253 0.31149 50 A23 -0.01550 0.02270 -0.00015 0.32412 51 A24 0.02733 -0.02300 -0.00029 0.33151 52 A25 0.00674 0.00244 0.00046 0.33246 53 A26 -0.02279 0.01364 -0.00273 0.33914 54 A27 0.01851 -0.01814 0.00069 0.34434 55 A28 0.00779 0.00522 -0.00136 0.35030 56 A29 0.04292 -0.02953 -0.00112 0.35286 57 A30 0.09100 -0.09054 -0.00296 0.35674 58 A31 0.03305 -0.02021 -0.00036 0.36163 59 A32 -0.04993 0.03923 0.00230 0.36443 60 A33 -0.01665 0.01682 0.00546 0.37564 61 A34 -0.01532 0.01265 0.00301 0.41570 62 A35 0.01906 -0.01544 -0.00025 0.92657 63 A36 0.11536 -0.06363 -0.00023 0.93757 64 A37 0.02772 -0.01857 0.000001000.00000 65 A38 -0.03694 0.01960 0.000001000.00000 66 A39 0.00373 -0.01294 0.000001000.00000 67 A40 -0.02041 0.00562 0.000001000.00000 68 A41 0.12114 -0.08221 0.000001000.00000 69 A42 -0.01195 0.01656 0.000001000.00000 70 A43 0.03269 -0.00070 0.000001000.00000 71 A44 -0.01682 0.02986 0.000001000.00000 72 A45 -0.00322 0.00944 0.000001000.00000 73 A46 0.01304 -0.02071 0.000001000.00000 74 A47 -0.00784 -0.01409 0.000001000.00000 75 A48 0.02021 -0.00199 0.000001000.00000 76 A49 -0.00247 -0.00568 0.000001000.00000 77 A50 -0.02597 0.01355 0.000001000.00000 78 A51 -0.02528 0.00870 0.000001000.00000 79 A52 0.05171 -0.01042 0.000001000.00000 80 A53 -0.00599 -0.00545 0.000001000.00000 81 A54 0.00505 0.00042 0.000001000.00000 82 A55 0.00624 -0.00870 0.000001000.00000 83 A56 -0.15617 0.11624 0.000001000.00000 84 A57 -0.07622 0.07575 0.000001000.00000 85 D1 0.00545 0.02597 0.000001000.00000 86 D2 -0.00127 0.02710 0.000001000.00000 87 D3 -0.17828 0.14260 0.000001000.00000 88 D4 0.02661 0.00524 0.000001000.00000 89 D5 0.01989 0.00636 0.000001000.00000 90 D6 -0.15712 0.12186 0.000001000.00000 91 D7 0.17368 -0.17133 0.000001000.00000 92 D8 0.16695 -0.17021 0.000001000.00000 93 D9 -0.01005 -0.05470 0.000001000.00000 94 D10 -0.01142 -0.03582 0.000001000.00000 95 D11 -0.01041 -0.04148 0.000001000.00000 96 D12 -0.03124 0.00385 0.000001000.00000 97 D13 -0.03023 -0.00181 0.000001000.00000 98 D14 -0.18314 0.14820 0.000001000.00000 99 D15 -0.18212 0.14254 0.000001000.00000 100 D16 -0.01703 -0.00480 0.000001000.00000 101 D17 0.00016 -0.01485 0.000001000.00000 102 D18 -0.01729 0.00145 0.000001000.00000 103 D19 -0.01516 -0.00645 0.000001000.00000 104 D20 0.00203 -0.01651 0.000001000.00000 105 D21 -0.01542 -0.00021 0.000001000.00000 106 D22 -0.00986 0.01342 0.000001000.00000 107 D23 0.00733 0.00337 0.000001000.00000 108 D24 -0.01012 0.01967 0.000001000.00000 109 D25 0.00242 -0.00730 0.000001000.00000 110 D26 0.00268 -0.01241 0.000001000.00000 111 D27 0.02512 -0.02127 0.000001000.00000 112 D28 -0.00644 -0.00009 0.000001000.00000 113 D29 -0.00618 -0.00520 0.000001000.00000 114 D30 0.18107 -0.10654 0.000001000.00000 115 D31 0.18133 -0.11165 0.000001000.00000 116 D32 0.20377 -0.12051 0.000001000.00000 117 D33 -0.03162 0.01029 0.000001000.00000 118 D34 -0.04456 0.01563 0.000001000.00000 119 D35 -0.02128 0.01238 0.000001000.00000 120 D36 -0.01990 0.01020 0.000001000.00000 121 D37 -0.03284 0.01554 0.000001000.00000 122 D38 -0.00956 0.01229 0.000001000.00000 123 D39 -0.03264 -0.01019 0.000001000.00000 124 D40 -0.04558 -0.00485 0.000001000.00000 125 D41 -0.02230 -0.00810 0.000001000.00000 126 D42 0.09968 -0.06273 0.000001000.00000 127 D43 -0.10558 0.05725 0.000001000.00000 128 D44 -0.00886 -0.01734 0.000001000.00000 129 D45 -0.00916 -0.01297 0.000001000.00000 130 D46 -0.03536 -0.02561 0.000001000.00000 131 D47 -0.03377 -0.00225 0.000001000.00000 132 D48 -0.04042 -0.00593 0.000001000.00000 133 D49 -0.03833 -0.00779 0.000001000.00000 134 D50 0.01170 0.03343 0.000001000.00000 135 D51 0.01083 0.03851 0.000001000.00000 136 D52 -0.06353 0.00487 0.000001000.00000 137 D53 -0.07897 0.00107 0.000001000.00000 138 D54 0.02014 0.01476 0.000001000.00000 139 D55 0.00470 0.01096 0.000001000.00000 140 D56 0.03710 0.03799 0.000001000.00000 141 D57 -0.09942 0.11625 0.000001000.00000 142 D58 0.03415 0.01676 0.000001000.00000 143 D59 0.07735 0.00731 0.000001000.00000 144 D60 -0.05045 0.03165 0.000001000.00000 145 D61 -0.18696 0.10991 0.000001000.00000 146 D62 -0.05339 0.01042 0.000001000.00000 147 D63 -0.01020 0.00097 0.000001000.00000 148 D64 0.06575 -0.01157 0.000001000.00000 149 D65 0.18370 -0.12399 0.000001000.00000 150 D66 0.00420 0.02647 0.000001000.00000 151 D67 0.08296 -0.01146 0.000001000.00000 152 D68 0.20091 -0.12388 0.000001000.00000 153 D69 0.02141 0.02659 0.000001000.00000 154 D70 -0.04632 0.04480 0.000001000.00000 155 D71 0.00207 0.03458 0.000001000.00000 156 D72 -0.02139 0.04631 0.000001000.00000 157 D73 -0.13498 0.12092 0.000001000.00000 158 D74 -0.08658 0.11071 0.000001000.00000 159 D75 -0.11005 0.12243 0.000001000.00000 160 D76 0.03595 -0.02329 0.000001000.00000 161 D77 0.08434 -0.03350 0.000001000.00000 162 D78 0.06088 -0.02177 0.000001000.00000 163 D79 0.05006 -0.05269 0.000001000.00000 164 D80 0.02386 -0.04063 0.000001000.00000 165 D81 0.02644 -0.05389 0.000001000.00000 166 D82 0.12969 -0.10251 0.000001000.00000 167 D83 0.10349 -0.09045 0.000001000.00000 168 D84 0.10606 -0.10370 0.000001000.00000 169 D85 0.06173 -0.03728 0.000001000.00000 170 D86 0.03553 -0.02522 0.000001000.00000 171 D87 0.03810 -0.03848 0.000001000.00000 172 D88 -0.03982 -0.00193 0.000001000.00000 173 D89 -0.06602 0.01013 0.000001000.00000 174 D90 -0.06344 -0.00313 0.000001000.00000 175 D91 -0.03746 -0.00318 0.000001000.00000 176 D92 -0.03397 -0.01984 0.000001000.00000 177 D93 -0.01249 -0.01132 0.000001000.00000 178 D94 -0.01378 -0.01674 0.000001000.00000 179 D95 -0.07284 0.00120 0.000001000.00000 180 D96 -0.06563 -0.01245 0.000001000.00000 181 D97 0.01056 -0.04216 0.000001000.00000 182 D98 -0.04851 -0.02422 0.000001000.00000 183 D99 -0.04130 -0.03787 0.000001000.00000 184 D100 0.00548 -0.02564 0.000001000.00000 185 D101 -0.05358 -0.00769 0.000001000.00000 186 D102 -0.04637 -0.02135 0.000001000.00000 187 D103 0.09779 -0.04942 0.000001000.00000 188 D104 0.06675 -0.01312 0.000001000.00000 189 D105 0.08541 -0.02665 0.000001000.00000 RFO step: Lambda0=6.961113246D-05 Lambda=-1.32187228D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03916210 RMS(Int)= 0.00083219 Iteration 2 RMS(Cart)= 0.00096637 RMS(Int)= 0.00037774 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00037774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64362 0.00079 0.00000 -0.00105 -0.00147 2.64215 R2 2.80166 0.00072 0.00000 -0.00370 -0.00389 2.79778 R3 4.17415 0.00017 0.00000 0.11027 0.11023 4.28438 R4 2.04143 0.00043 0.00000 -0.00009 -0.00009 2.04133 R5 2.79415 -0.00144 0.00000 -0.00132 -0.00128 2.79287 R6 4.42122 -0.00039 0.00000 -0.05175 -0.05256 4.36866 R7 2.04314 -0.00128 0.00000 -0.00365 -0.00313 2.04000 R8 2.65398 -0.00014 0.00000 -0.00486 -0.00479 2.64919 R9 2.27226 -0.00020 0.00000 -0.00023 -0.00023 2.27203 R10 4.78849 0.00084 0.00000 0.00401 0.00457 4.79306 R11 2.63550 0.00032 0.00000 0.00795 0.00780 2.64331 R12 2.27148 -0.00004 0.00000 0.00010 0.00010 2.27159 R13 2.65263 -0.00132 0.00000 -0.00150 -0.00131 2.65132 R14 2.61548 0.00589 0.00000 0.01399 0.01396 2.62943 R15 2.05589 0.00014 0.00000 -0.00035 -0.00035 2.05554 R16 2.62556 0.00578 0.00000 0.00744 0.00766 2.63322 R17 2.05491 0.00028 0.00000 0.00051 0.00051 2.05541 R18 2.86842 0.00123 0.00000 -0.00478 -0.00440 2.86402 R19 2.05481 0.00019 0.00000 0.00032 0.00032 2.05513 R20 2.85692 0.00154 0.00000 0.00395 0.00353 2.86045 R21 4.79675 -0.00028 0.00000 0.02368 0.02353 4.82029 R22 2.05437 0.00000 0.00000 0.00050 0.00050 2.05487 R23 2.94573 -0.00024 0.00000 -0.00224 -0.00197 2.94376 R24 2.06674 0.00010 0.00000 -0.00013 0.00024 2.06697 R25 2.07621 -0.00013 0.00000 -0.00100 -0.00100 2.07521 R26 2.06566 -0.00018 0.00000 0.00044 0.00044 2.06610 R27 2.07294 0.00009 0.00000 0.00168 0.00168 2.07462 A1 1.86840 -0.00032 0.00000 0.00398 0.00407 1.87247 A2 1.87480 0.00029 0.00000 -0.00439 -0.00548 1.86932 A3 2.19486 0.00030 0.00000 0.00921 0.00874 2.20360 A4 1.69836 0.00071 0.00000 0.02332 0.02333 1.72168 A5 2.07471 -0.00014 0.00000 0.00273 0.00276 2.07747 A6 1.64660 -0.00062 0.00000 -0.04122 -0.04045 1.60615 A7 1.87480 0.00009 0.00000 -0.00171 -0.00195 1.87285 A8 1.85773 -0.00025 0.00000 0.00586 0.00535 1.86308 A9 2.22160 0.00001 0.00000 -0.01008 -0.01065 2.21095 A10 1.74199 0.00044 0.00000 0.00170 0.00149 1.74348 A11 2.09449 -0.00033 0.00000 -0.01084 -0.01127 2.08323 A12 1.53133 0.00030 0.00000 0.03823 0.03881 1.57014 A13 1.88366 0.00060 0.00000 0.00291 0.00260 1.88626 A14 2.28198 0.00001 0.00000 -0.00301 -0.00317 2.27881 A15 1.63271 0.00005 0.00000 -0.01302 -0.01407 1.61864 A16 2.11728 -0.00060 0.00000 0.00020 0.00065 2.11793 A17 1.61081 -0.00020 0.00000 -0.06267 -0.06233 1.54848 A18 1.46427 0.00041 0.00000 0.06501 0.06560 1.52987 A19 1.90127 -0.00012 0.00000 -0.00154 -0.00144 1.89984 A20 1.88673 -0.00023 0.00000 -0.00154 -0.00188 1.88485 A21 2.27170 0.00005 0.00000 0.00392 0.00407 2.27577 A22 2.12430 0.00019 0.00000 -0.00213 -0.00199 2.12232 A23 2.07524 -0.00086 0.00000 -0.00456 -0.00481 2.07043 A24 2.08092 0.00047 0.00000 0.00750 0.00754 2.08846 A25 2.09967 0.00044 0.00000 -0.00243 -0.00224 2.09743 A26 2.06743 -0.00069 0.00000 -0.00016 -0.00021 2.06722 A27 2.08512 0.00025 0.00000 0.00437 0.00436 2.08949 A28 2.09805 0.00051 0.00000 -0.00063 -0.00072 2.09733 A29 1.68157 -0.00047 0.00000 -0.02636 -0.02594 1.65563 A30 1.76792 -0.00056 0.00000 -0.02570 -0.02607 1.74184 A31 1.70665 0.00033 0.00000 0.00712 0.00734 1.71399 A32 2.06305 0.00108 0.00000 0.02019 0.01967 2.08272 A33 2.09592 -0.00093 0.00000 -0.00760 -0.00801 2.08791 A34 2.01328 0.00017 0.00000 0.00941 0.00926 2.02254 A35 1.66432 -0.00013 0.00000 -0.01036 -0.01051 1.65381 A36 1.70112 -0.00001 0.00000 0.01836 0.01798 1.71910 A37 1.73231 -0.00024 0.00000 -0.01401 -0.01422 1.71809 A38 2.06595 0.00136 0.00000 0.01832 0.01838 2.08434 A39 1.55450 -0.00055 0.00000 -0.03344 -0.03313 1.52137 A40 2.11150 -0.00150 0.00000 -0.02416 -0.02430 2.08720 A41 2.12189 -0.00028 0.00000 0.02124 0.02029 2.14218 A42 2.02137 0.00032 0.00000 0.00894 0.00905 2.03043 A43 1.42603 -0.00018 0.00000 -0.00265 -0.00264 1.42340 A44 1.97016 -0.00045 0.00000 -0.00304 -0.00318 1.96698 A45 1.92882 -0.00020 0.00000 0.00354 0.00284 1.93166 A46 1.85405 0.00043 0.00000 0.00429 0.00450 1.85855 A47 1.95943 0.00033 0.00000 -0.00561 -0.00510 1.95432 A48 1.90087 -0.00001 0.00000 0.00378 0.00370 1.90457 A49 1.84269 -0.00006 0.00000 -0.00229 -0.00208 1.84061 A50 1.96860 0.00041 0.00000 0.00311 0.00305 1.97165 A51 1.93776 -0.00018 0.00000 -0.00208 -0.00225 1.93552 A52 1.85041 0.00041 0.00000 0.00514 0.00535 1.85576 A53 1.94535 0.00011 0.00000 0.00381 0.00387 1.94922 A54 1.91284 -0.00077 0.00000 -0.00801 -0.00802 1.90482 A55 1.84189 -0.00002 0.00000 -0.00253 -0.00254 1.83935 A56 1.17062 -0.00004 0.00000 -0.03577 -0.03616 1.13446 A57 1.82415 -0.00003 0.00000 0.02520 0.02368 1.84783 D1 -0.05939 -0.00011 0.00000 0.03490 0.03470 -0.02468 D2 -1.91266 -0.00054 0.00000 0.03126 0.03161 -1.88105 D3 2.62587 -0.00074 0.00000 -0.02003 -0.01968 2.60619 D4 1.74933 0.00067 0.00000 0.06086 0.06028 1.80961 D5 -0.10394 0.00024 0.00000 0.05722 0.05719 -0.04675 D6 -1.84860 0.00005 0.00000 0.00593 0.00590 -1.84270 D7 -2.63342 0.00026 0.00000 0.00626 0.00565 -2.62777 D8 1.79650 -0.00017 0.00000 0.00263 0.00255 1.79905 D9 0.05183 -0.00037 0.00000 -0.04866 -0.04873 0.00310 D10 0.12113 -0.00001 0.00000 -0.02835 -0.02818 0.09295 D11 -3.05294 0.00023 0.00000 -0.01947 -0.01971 -3.07265 D12 -1.81258 -0.00051 0.00000 -0.03343 -0.03232 -1.84490 D13 1.29653 -0.00027 0.00000 -0.02454 -0.02385 1.27269 D14 2.74124 -0.00017 0.00000 0.00040 0.00065 2.74188 D15 -0.43283 0.00006 0.00000 0.00929 0.00912 -0.42371 D16 1.10205 0.00069 0.00000 -0.04341 -0.04297 1.05907 D17 -1.00061 -0.00016 0.00000 -0.05042 -0.05048 -1.05109 D18 -3.05844 -0.00030 0.00000 -0.05576 -0.05556 -3.11400 D19 3.03050 0.00069 0.00000 -0.03130 -0.03105 2.99945 D20 0.92785 -0.00016 0.00000 -0.03831 -0.03856 0.88929 D21 -1.12998 -0.00030 0.00000 -0.04365 -0.04363 -1.17362 D22 -1.16065 0.00055 0.00000 -0.03265 -0.03268 -1.19333 D23 3.01988 -0.00031 0.00000 -0.03966 -0.04019 2.97969 D24 0.96205 -0.00044 0.00000 -0.04500 -0.04527 0.91678 D25 -0.02117 0.00016 0.00000 -0.03055 -0.03037 -0.05154 D26 -3.13767 -0.00027 0.00000 -0.03512 -0.03466 3.11086 D27 -1.65418 0.00031 0.00000 0.03954 0.03973 -1.61446 D28 1.91281 0.00009 0.00000 -0.02399 -0.02453 1.88828 D29 -1.20368 -0.00035 0.00000 -0.02856 -0.02882 -1.23251 D30 -2.74594 0.00063 0.00000 0.01962 0.01935 -2.72659 D31 0.42074 0.00020 0.00000 0.01505 0.01507 0.43581 D32 1.90423 0.00078 0.00000 0.08971 0.08945 1.99368 D33 -0.90955 -0.00126 0.00000 -0.06343 -0.06348 -0.97303 D34 1.17750 0.00010 0.00000 -0.04342 -0.04355 1.13395 D35 -3.04972 0.00038 0.00000 -0.03276 -0.03305 -3.08278 D36 -2.85694 -0.00145 0.00000 -0.06401 -0.06357 -2.92050 D37 -0.76988 -0.00009 0.00000 -0.04400 -0.04364 -0.81352 D38 1.28608 0.00019 0.00000 -0.03333 -0.03314 1.25294 D39 1.33061 -0.00119 0.00000 -0.05984 -0.05954 1.27107 D40 -2.86552 0.00017 0.00000 -0.03983 -0.03961 -2.90513 D41 -0.80956 0.00045 0.00000 -0.02917 -0.02912 -0.83867 D42 1.90280 -0.00008 0.00000 0.03552 0.03497 1.93777 D43 -1.74576 -0.00067 0.00000 -0.02344 -0.02311 -1.76887 D44 0.09879 -0.00013 0.00000 0.01245 0.01242 0.11121 D45 -3.06505 0.00026 0.00000 0.01644 0.01616 -3.04889 D46 1.74770 -0.00011 0.00000 -0.02160 -0.02265 1.72505 D47 0.25009 -0.00012 0.00000 -0.08201 -0.08205 0.16804 D48 -1.63705 -0.00070 0.00000 -0.07920 -0.08049 -1.71755 D49 2.52990 -0.00011 0.00000 -0.08455 -0.08393 2.44597 D50 -0.13556 0.00011 0.00000 0.00935 0.00927 -0.12629 D51 3.03521 -0.00010 0.00000 0.00124 0.00156 3.03677 D52 -0.03784 0.00010 0.00000 0.02285 0.02256 -0.01528 D53 -2.90869 -0.00027 0.00000 0.00844 0.00832 -2.90037 D54 2.85546 0.00043 0.00000 0.02476 0.02442 2.87988 D55 -0.01539 0.00006 0.00000 0.01034 0.01017 -0.00521 D56 1.14192 0.00067 0.00000 0.03216 0.03189 1.17381 D57 -0.62921 0.00048 0.00000 0.01310 0.01332 -0.61589 D58 1.56816 0.00029 0.00000 0.02339 0.02245 1.59061 D59 2.95993 -0.00008 0.00000 0.00280 0.00299 2.96292 D60 -1.74865 0.00034 0.00000 0.02880 0.02860 -1.72005 D61 2.76341 0.00015 0.00000 0.00973 0.01003 2.77344 D62 -1.32241 -0.00004 0.00000 0.02002 0.01916 -1.30325 D63 0.06936 -0.00040 0.00000 -0.00057 -0.00030 0.06907 D64 -1.19112 -0.00025 0.00000 0.00015 0.00083 -1.19029 D65 0.66686 -0.00088 0.00000 -0.03992 -0.04015 0.62672 D66 -2.98572 -0.00012 0.00000 0.00994 0.00985 -2.97587 D67 1.67766 0.00008 0.00000 0.01548 0.01595 1.69361 D68 -2.74754 -0.00056 0.00000 -0.02459 -0.02503 -2.77257 D69 -0.11694 0.00020 0.00000 0.02527 0.02497 -0.09197 D70 1.21310 0.00002 0.00000 -0.02161 -0.02173 1.19137 D71 -0.98464 -0.00030 0.00000 -0.02747 -0.02749 -1.01213 D72 -2.97663 -0.00042 0.00000 -0.02630 -0.02634 -3.00297 D73 -0.59494 0.00055 0.00000 0.01824 0.01855 -0.57639 D74 -2.79268 0.00023 0.00000 0.01238 0.01279 -2.77989 D75 1.49851 0.00011 0.00000 0.01354 0.01394 1.51245 D76 3.03396 0.00016 0.00000 -0.02419 -0.02450 3.00946 D77 0.83622 -0.00016 0.00000 -0.03005 -0.03026 0.80596 D78 -1.15577 -0.00028 0.00000 -0.02889 -0.02911 -1.18488 D79 -1.12010 -0.00029 0.00000 -0.03200 -0.03219 -1.15229 D80 1.09050 -0.00036 0.00000 -0.03903 -0.03920 1.05130 D81 3.08107 -0.00030 0.00000 -0.03768 -0.03782 3.04325 D82 0.62947 -0.00014 0.00000 -0.02928 -0.02945 0.60002 D83 2.84007 -0.00021 0.00000 -0.03630 -0.03647 2.80361 D84 -1.45255 -0.00015 0.00000 -0.03495 -0.03508 -1.48763 D85 -1.25669 -0.00028 0.00000 -0.01375 -0.01373 -1.27043 D86 0.95391 -0.00035 0.00000 -0.02078 -0.02074 0.93316 D87 2.94447 -0.00029 0.00000 -0.01943 -0.01936 2.92511 D88 -2.93694 -0.00010 0.00000 -0.02809 -0.02801 -2.96495 D89 -0.72634 -0.00017 0.00000 -0.03511 -0.03503 -0.76137 D90 1.26422 -0.00011 0.00000 -0.03376 -0.03364 1.23058 D91 -1.82771 -0.00103 0.00000 -0.05001 -0.04993 -1.87764 D92 0.32281 0.00015 0.00000 -0.04347 -0.04376 0.27905 D93 2.33474 0.00038 0.00000 -0.03180 -0.03184 2.30290 D94 -0.03164 -0.00012 0.00000 0.01314 0.01319 -0.01845 D95 2.16202 0.00005 0.00000 0.01586 0.01569 2.17771 D96 -2.08876 -0.00039 0.00000 0.01008 0.00992 -2.07884 D97 -2.22585 0.00024 0.00000 0.01538 0.01603 -2.20982 D98 -0.03220 0.00041 0.00000 0.01809 0.01854 -0.01366 D99 2.00021 -0.00002 0.00000 0.01231 0.01277 2.01298 D100 2.02308 0.00013 0.00000 0.01912 0.01928 2.04236 D101 -2.06645 0.00030 0.00000 0.02183 0.02179 -2.04466 D102 -0.03404 -0.00014 0.00000 0.01605 0.01602 -0.01802 D103 -0.90609 0.00048 0.00000 0.07247 0.07273 -0.83335 D104 1.31047 -0.00002 0.00000 0.06687 0.06680 1.37727 D105 -2.90383 0.00011 0.00000 0.06699 0.06723 -2.83660 Item Value Threshold Converged? Maximum Force 0.005893 0.000015 NO RMS Force 0.000768 0.000010 NO Maximum Displacement 0.164268 0.000060 NO RMS Displacement 0.039142 0.000040 NO Predicted change in Energy=-7.359079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639123 0.793697 0.173819 2 6 0 -1.615556 -0.113137 0.597017 3 6 0 -0.915292 -1.331840 1.053795 4 8 0 0.457317 -1.154133 0.830929 5 6 0 0.678764 0.157119 0.397160 6 8 0 -1.345922 -2.351650 1.522924 7 8 0 1.789325 0.589563 0.240233 8 6 0 -2.989082 0.321821 -1.798425 9 6 0 -1.970712 1.194668 -2.210155 10 6 0 -0.647739 0.773057 -2.093264 11 6 0 -2.635258 -0.931862 -1.309363 12 6 0 -1.446558 -1.654480 -1.906071 13 6 0 -0.308186 -0.683356 -2.339282 14 1 0 -0.712480 1.871050 0.202476 15 1 0 -2.583297 0.127611 1.010405 16 1 0 -3.388616 -1.554383 -0.832568 17 1 0 -3.996494 0.703246 -1.647335 18 1 0 -2.196709 2.244970 -2.379963 19 1 0 0.159375 1.483088 -2.258003 20 1 0 0.645527 -0.945525 -1.873371 21 1 0 -0.141701 -0.783183 -3.419827 22 1 0 -1.085291 -2.431001 -1.225713 23 1 0 -1.818669 -2.189634 -2.789860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398164 0.000000 3 C 2.317009 1.477922 0.000000 4 O 2.329810 2.331349 1.401892 0.000000 5 C 1.480520 2.318811 2.277977 1.398777 0.000000 6 O 3.494689 2.437406 1.202306 2.272570 3.414766 7 O 2.437918 3.494896 3.415937 2.272365 1.202073 8 C 3.103985 2.795336 3.894915 4.579258 4.277945 9 C 2.759935 3.117163 4.260343 4.545369 3.859316 10 C 2.267194 2.993263 3.795544 3.672345 2.888114 11 C 3.026869 2.311793 2.950047 3.767528 3.883406 12 C 3.312320 2.944443 3.024425 3.371387 3.619911 13 C 2.933748 3.264386 3.507432 3.295127 3.027966 14 H 1.080228 2.215447 3.320298 3.303802 2.216082 15 H 2.218864 1.079524 2.216782 3.304605 3.319335 16 H 3.753132 2.695301 3.118529 4.209349 4.580944 17 H 3.820566 3.372308 4.575094 5.424765 5.131886 18 H 3.324767 3.841981 5.121161 5.376577 4.509976 19 H 2.650778 3.721486 4.477358 4.072494 3.012947 20 H 2.977618 3.450824 3.339714 2.718855 2.524329 21 H 3.955789 4.330848 4.573046 4.308752 4.015808 22 H 3.543505 2.996001 2.536378 2.870506 3.527602 23 H 4.367491 3.977943 4.040493 4.400282 4.679905 6 7 8 9 10 6 O 0.000000 7 O 4.486180 0.000000 8 C 4.569331 5.202018 0.000000 9 C 5.186773 4.528624 1.403019 0.000000 10 C 4.829914 3.379077 2.402588 1.393440 0.000000 11 C 3.420531 4.928785 1.391437 2.403161 2.733401 12 C 3.500597 4.484784 2.509329 2.912876 2.562438 13 C 4.333213 3.560024 2.913779 2.511501 1.515573 14 H 4.469455 2.811167 3.403914 2.803824 2.545623 15 H 2.817891 4.463899 2.844627 3.447590 3.714262 16 H 3.218163 5.706004 2.147708 3.386072 3.810346 17 H 5.138917 6.086998 1.087746 2.159180 3.379036 18 H 6.089769 5.049185 2.159755 1.087678 2.155929 19 H 5.591650 3.113889 3.387113 2.150057 1.087528 20 H 4.180655 2.851682 3.849957 3.396845 2.162040 21 H 5.323629 4.359969 3.457970 2.953046 2.106592 22 H 2.762106 4.419980 3.395652 3.859867 3.348147 23 H 4.341640 5.470193 2.942825 3.436957 3.260960 11 12 13 14 15 11 C 0.000000 12 C 1.513685 0.000000 13 C 2.556903 1.557769 0.000000 14 H 3.720087 4.173032 3.626151 0.000000 15 H 2.550786 3.601923 4.129673 2.681844 0.000000 16 H 1.087389 2.221264 3.538068 4.468401 2.621868 17 H 2.154244 3.482526 4.000634 3.945924 3.064647 18 H 3.380943 3.999126 3.484719 3.001957 4.015875 19 H 3.813381 3.542204 2.217814 2.639053 4.476836 20 H 3.328940 2.209187 1.093332 3.753187 4.460167 21 H 3.270166 2.180199 1.097843 4.526788 5.139833 22 H 2.157965 1.093795 2.213186 4.548225 3.713589 23 H 2.107291 1.098152 2.180242 5.163998 4.516225 16 17 18 19 20 16 H 0.000000 17 H 2.475934 0.000000 18 H 4.272020 2.480501 0.000000 19 H 4.883271 4.272274 2.479208 0.000000 20 H 4.210498 4.931319 4.302813 2.506481 0.000000 21 H 4.222690 4.495623 3.804482 2.564462 1.742874 22 H 2.495662 4.298415 4.942899 4.234963 2.371040 23 H 2.588294 3.796978 4.469523 4.205284 2.908612 21 22 23 21 H 0.000000 22 H 2.901689 0.000000 23 H 2.277539 1.744321 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428813 -0.714310 -1.097788 2 6 0 0.397299 0.683149 -1.129072 3 6 0 1.447146 1.167309 -0.208385 4 8 0 2.036816 0.052432 0.403693 5 6 0 1.523170 -1.109249 -0.182177 6 8 0 1.797476 2.285925 0.059020 7 8 0 1.950868 -2.197472 0.096791 8 6 0 -2.367781 0.581730 -0.731638 9 6 0 -2.294847 -0.817756 -0.663945 10 6 0 -1.330404 -1.392936 0.161096 11 6 0 -1.487669 1.333285 0.040804 12 6 0 -1.085130 0.830675 1.410690 13 6 0 -0.981553 -0.722328 1.474698 14 1 0 0.155970 -1.377721 -1.905461 15 1 0 0.094734 1.302877 -1.959592 16 1 0 -1.413433 2.406089 -0.120422 17 1 0 -2.930019 1.053218 -1.534620 18 1 0 -2.804773 -1.421064 -1.411633 19 1 0 -1.151503 -2.464566 0.112926 20 1 0 0.000042 -1.047400 1.829909 21 1 0 -1.699035 -1.100719 2.214496 22 1 0 -0.163889 1.316440 1.744955 23 1 0 -1.863633 1.168353 2.107716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1963515 0.8581901 0.6608787 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2882540924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999543 -0.018325 0.002046 0.023950 Ang= -3.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679249724 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037083 0.000117090 0.000116350 2 6 -0.000045788 -0.000308922 -0.000549932 3 6 0.000262085 -0.000025516 0.000301584 4 8 0.000075664 -0.000074449 -0.000026506 5 6 -0.000130477 -0.000443138 0.000016976 6 8 -0.000079506 0.000098150 0.000114317 7 8 -0.000099170 -0.000019666 -0.000017358 8 6 -0.000011286 -0.000582313 0.000239549 9 6 0.000689292 -0.000302692 0.000041700 10 6 -0.000315408 0.000284154 -0.000189682 11 6 0.000081214 0.000742037 0.000288247 12 6 -0.000542822 -0.000112608 -0.000075056 13 6 0.000008450 0.000122929 -0.000248050 14 1 -0.000035537 0.000062413 0.000013571 15 1 -0.000189934 0.000304754 0.000122877 16 1 0.000046879 -0.000198936 -0.000178676 17 1 0.000010214 -0.000008994 -0.000031940 18 1 0.000034513 -0.000038036 -0.000013926 19 1 -0.000104309 0.000131833 0.000054064 20 1 0.000068593 0.000023146 -0.000024598 21 1 0.000064326 0.000018322 0.000049833 22 1 0.000237925 0.000323721 -0.000115335 23 1 -0.000062000 -0.000113278 0.000111992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742037 RMS 0.000226517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622204 RMS 0.000093549 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01901 0.00157 0.00256 0.00803 0.00888 Eigenvalues --- 0.01031 0.01237 0.01301 0.01366 0.01728 Eigenvalues --- 0.01784 0.01935 0.02237 0.02294 0.02534 Eigenvalues --- 0.02950 0.03280 0.03402 0.03813 0.03985 Eigenvalues --- 0.04339 0.04669 0.04710 0.04945 0.05172 Eigenvalues --- 0.05776 0.06231 0.07272 0.08186 0.08696 Eigenvalues --- 0.09459 0.09884 0.10756 0.11079 0.11287 Eigenvalues --- 0.12865 0.13519 0.15616 0.16785 0.18499 Eigenvalues --- 0.19193 0.21680 0.22753 0.23479 0.25868 Eigenvalues --- 0.26729 0.29928 0.30285 0.31170 0.32415 Eigenvalues --- 0.33153 0.33253 0.33811 0.34431 0.35035 Eigenvalues --- 0.35284 0.35675 0.36167 0.36436 0.37624 Eigenvalues --- 0.41620 0.92657 0.937591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.57648 0.40328 0.21055 -0.18262 -0.18022 D14 D15 D65 D3 A6 1 0.15761 0.15354 -0.12831 0.12716 -0.12711 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06788 -0.06643 0.00008 -0.01901 2 R2 0.01339 -0.01018 -0.00049 0.00157 3 R3 -0.27188 0.57648 0.00012 0.00256 4 R4 0.00562 -0.00966 0.00001 0.00803 5 R5 0.00759 0.02762 -0.00005 0.00888 6 R6 -0.27781 0.40328 -0.00011 0.01031 7 R7 0.01087 -0.00358 -0.00002 0.01237 8 R8 0.00105 -0.01759 0.00000 0.01301 9 R9 -0.00120 -0.00042 -0.00009 0.01366 10 R10 0.25092 0.04997 0.00007 0.01728 11 R11 0.00090 0.00332 0.00019 0.01784 12 R12 -0.00114 0.00122 -0.00007 0.01935 13 R13 -0.05187 0.10339 -0.00001 0.02237 14 R14 0.06143 -0.07945 0.00000 0.02294 15 R15 -0.00050 0.00046 0.00000 0.02534 16 R16 0.05616 -0.08890 -0.00009 0.02950 17 R17 -0.00048 -0.00063 0.00000 0.03280 18 R18 0.04951 -0.01988 0.00006 0.03402 19 R19 0.00211 0.00116 0.00013 0.03813 20 R20 0.02131 -0.02652 -0.00003 0.03985 21 R21 0.03639 0.21055 0.00015 0.04339 22 R22 0.00215 0.00175 -0.00003 0.04669 23 R23 0.00287 0.00695 0.00016 0.04710 24 R24 0.00569 -0.00459 -0.00007 0.04945 25 R25 -0.00143 -0.00083 -0.00002 0.05172 26 R26 0.00067 0.00337 -0.00005 0.05776 27 R27 -0.00259 0.00295 0.00000 0.06231 28 A1 -0.00844 0.01384 -0.00021 0.07272 29 A2 0.01500 -0.03831 0.00008 0.08186 30 A3 -0.06218 0.04603 0.00002 0.08696 31 A4 0.01582 -0.01737 -0.00008 0.09459 32 A5 -0.01982 0.04405 0.00004 0.09884 33 A6 0.12914 -0.12711 -0.00001 0.10756 34 A7 -0.01247 -0.00397 0.00000 0.11079 35 A8 -0.01033 0.01027 0.00008 0.11287 36 A9 -0.05362 0.00798 -0.00005 0.12865 37 A10 0.01427 -0.00448 -0.00010 0.13519 38 A11 -0.01968 0.04009 -0.00015 0.15616 39 A12 0.15333 -0.08292 -0.00024 0.16785 40 A13 0.00828 0.00411 0.00025 0.18499 41 A14 -0.00584 -0.00588 0.00019 0.19193 42 A15 -0.01961 -0.01062 -0.00009 0.21680 43 A16 -0.00245 0.00180 -0.00007 0.22753 44 A17 -0.00570 0.01976 0.00006 0.23479 45 A18 0.02154 -0.00488 0.00025 0.25868 46 A19 0.01085 -0.01582 0.00039 0.26729 47 A20 0.00340 0.00566 0.00013 0.29928 48 A21 -0.00285 -0.00155 -0.00016 0.30285 49 A22 -0.00055 -0.00419 -0.00033 0.31170 50 A23 -0.01438 0.02238 0.00006 0.32415 51 A24 0.02608 -0.02348 0.00005 0.33153 52 A25 0.00656 0.00221 -0.00010 0.33253 53 A26 -0.02089 0.01206 0.00035 0.33811 54 A27 0.01688 -0.01696 0.00009 0.34431 55 A28 0.00716 0.00582 0.00013 0.35035 56 A29 0.04524 -0.03400 0.00008 0.35284 57 A30 0.09233 -0.08566 0.00024 0.35675 58 A31 0.03295 -0.01628 0.00001 0.36167 59 A32 -0.04848 0.03443 -0.00019 0.36436 60 A33 -0.01336 0.01404 -0.00044 0.37624 61 A34 -0.01423 0.01216 -0.00035 0.41620 62 A35 0.01894 -0.01309 0.00007 0.92657 63 A36 0.11315 -0.06356 -0.00009 0.93759 64 A37 0.02898 -0.02130 0.000001000.00000 65 A38 -0.03844 0.01995 0.000001000.00000 66 A39 0.00753 -0.00881 0.000001000.00000 67 A40 -0.01586 0.00307 0.000001000.00000 68 A41 0.11599 -0.08328 0.000001000.00000 69 A42 -0.01391 0.01834 0.000001000.00000 70 A43 0.03390 -0.00461 0.000001000.00000 71 A44 -0.01384 0.02637 0.000001000.00000 72 A45 -0.00276 0.00755 0.000001000.00000 73 A46 0.01129 -0.01856 0.000001000.00000 74 A47 -0.01080 -0.00953 0.000001000.00000 75 A48 0.01973 -0.00289 0.000001000.00000 76 A49 -0.00090 -0.00591 0.000001000.00000 77 A50 -0.02672 0.01655 0.000001000.00000 78 A51 -0.02409 0.00925 0.000001000.00000 79 A52 0.05040 -0.01274 0.000001000.00000 80 A53 -0.00662 -0.00568 0.000001000.00000 81 A54 0.00662 -0.00158 0.000001000.00000 82 A55 0.00654 -0.00820 0.000001000.00000 83 A56 -0.15234 0.10417 0.000001000.00000 84 A57 -0.08197 0.08055 0.000001000.00000 85 D1 0.00103 0.02636 0.000001000.00000 86 D2 -0.00567 0.02876 0.000001000.00000 87 D3 -0.17619 0.12716 0.000001000.00000 88 D4 0.02147 -0.00308 0.000001000.00000 89 D5 0.01476 -0.00068 0.000001000.00000 90 D6 -0.15575 0.09771 0.000001000.00000 91 D7 0.17544 -0.18262 0.000001000.00000 92 D8 0.16874 -0.18022 0.000001000.00000 93 D9 -0.00178 -0.08183 0.000001000.00000 94 D10 -0.00823 -0.03518 0.000001000.00000 95 D11 -0.00828 -0.03924 0.000001000.00000 96 D12 -0.02832 0.00927 0.000001000.00000 97 D13 -0.02836 0.00521 0.000001000.00000 98 D14 -0.18353 0.15761 0.000001000.00000 99 D15 -0.18357 0.15354 0.000001000.00000 100 D16 -0.01310 0.00122 0.000001000.00000 101 D17 0.00696 -0.00849 0.000001000.00000 102 D18 -0.01081 0.00518 0.000001000.00000 103 D19 -0.01185 -0.00135 0.000001000.00000 104 D20 0.00821 -0.01106 0.000001000.00000 105 D21 -0.00956 0.00261 0.000001000.00000 106 D22 -0.00480 0.01650 0.000001000.00000 107 D23 0.01526 0.00680 0.000001000.00000 108 D24 -0.00251 0.02047 0.000001000.00000 109 D25 0.00652 -0.00912 0.000001000.00000 110 D26 0.00716 -0.01093 0.000001000.00000 111 D27 0.01854 -0.02666 0.000001000.00000 112 D28 -0.00287 -0.00093 0.000001000.00000 113 D29 -0.00222 -0.00274 0.000001000.00000 114 D30 0.18035 -0.09136 0.000001000.00000 115 D31 0.18099 -0.09316 0.000001000.00000 116 D32 0.19237 -0.10889 0.000001000.00000 117 D33 -0.02404 0.01279 0.000001000.00000 118 D34 -0.03833 0.01859 0.000001000.00000 119 D35 -0.01734 0.01650 0.000001000.00000 120 D36 -0.01290 0.01572 0.000001000.00000 121 D37 -0.02719 0.02151 0.000001000.00000 122 D38 -0.00620 0.01943 0.000001000.00000 123 D39 -0.02502 -0.00808 0.000001000.00000 124 D40 -0.03931 -0.00229 0.000001000.00000 125 D41 -0.01832 -0.00437 0.000001000.00000 126 D42 0.09378 -0.05073 0.000001000.00000 127 D43 -0.10220 0.04824 0.000001000.00000 128 D44 -0.01059 -0.01507 0.000001000.00000 129 D45 -0.01122 -0.01358 0.000001000.00000 130 D46 -0.03314 -0.01983 0.000001000.00000 131 D47 -0.02146 -0.00015 0.000001000.00000 132 D48 -0.02966 -0.00519 0.000001000.00000 133 D49 -0.02646 -0.00603 0.000001000.00000 134 D50 0.01118 0.03127 0.000001000.00000 135 D51 0.01127 0.03488 0.000001000.00000 136 D52 -0.06472 0.00982 0.000001000.00000 137 D53 -0.07931 0.00489 0.000001000.00000 138 D54 0.01836 0.01520 0.000001000.00000 139 D55 0.00377 0.01027 0.000001000.00000 140 D56 0.03276 0.03583 0.000001000.00000 141 D57 -0.10252 0.11363 0.000001000.00000 142 D58 0.02823 0.01478 0.000001000.00000 143 D59 0.07467 0.00373 0.000001000.00000 144 D60 -0.05357 0.03413 0.000001000.00000 145 D61 -0.18885 0.11193 0.000001000.00000 146 D62 -0.05809 0.01308 0.000001000.00000 147 D63 -0.01166 0.00203 0.000001000.00000 148 D64 0.06603 -0.01557 0.000001000.00000 149 D65 0.19010 -0.12831 0.000001000.00000 150 D66 0.00313 0.02093 0.000001000.00000 151 D67 0.08214 -0.01406 0.000001000.00000 152 D68 0.20621 -0.12680 0.000001000.00000 153 D69 0.01924 0.02244 0.000001000.00000 154 D70 -0.04399 0.03643 0.000001000.00000 155 D71 0.00523 0.02361 0.000001000.00000 156 D72 -0.01831 0.03572 0.000001000.00000 157 D73 -0.13961 0.11874 0.000001000.00000 158 D74 -0.09039 0.10592 0.000001000.00000 159 D75 -0.11392 0.11804 0.000001000.00000 160 D76 0.03990 -0.02527 0.000001000.00000 161 D77 0.08912 -0.03809 0.000001000.00000 162 D78 0.06559 -0.02598 0.000001000.00000 163 D79 0.05407 -0.05845 0.000001000.00000 164 D80 0.02676 -0.04472 0.000001000.00000 165 D81 0.03050 -0.05809 0.000001000.00000 166 D82 0.13452 -0.10694 0.000001000.00000 167 D83 0.10721 -0.09321 0.000001000.00000 168 D84 0.11096 -0.10658 0.000001000.00000 169 D85 0.06483 -0.04557 0.000001000.00000 170 D86 0.03752 -0.03184 0.000001000.00000 171 D87 0.04127 -0.04521 0.000001000.00000 172 D88 -0.03727 -0.00429 0.000001000.00000 173 D89 -0.06458 0.00944 0.000001000.00000 174 D90 -0.06083 -0.00392 0.000001000.00000 175 D91 -0.03055 -0.00307 0.000001000.00000 176 D92 -0.03021 -0.01534 0.000001000.00000 177 D93 -0.00793 -0.00865 0.000001000.00000 178 D94 -0.01532 -0.00963 0.000001000.00000 179 D95 -0.07440 0.01141 0.000001000.00000 180 D96 -0.06618 -0.00289 0.000001000.00000 181 D97 0.00806 -0.03308 0.000001000.00000 182 D98 -0.05102 -0.01205 0.000001000.00000 183 D99 -0.04280 -0.02635 0.000001000.00000 184 D100 0.00323 -0.01843 0.000001000.00000 185 D101 -0.05585 0.00260 0.000001000.00000 186 D102 -0.04764 -0.01170 0.000001000.00000 187 D103 0.08627 -0.04713 0.000001000.00000 188 D104 0.05744 -0.01361 0.000001000.00000 189 D105 0.07486 -0.02579 0.000001000.00000 RFO step: Lambda0=3.440529258D-07 Lambda=-1.53985436D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02707745 RMS(Int)= 0.00039539 Iteration 2 RMS(Cart)= 0.00045172 RMS(Int)= 0.00017820 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64215 -0.00014 0.00000 -0.00044 -0.00064 2.64150 R2 2.79778 0.00008 0.00000 -0.00167 -0.00174 2.79604 R3 4.28438 0.00004 0.00000 0.05239 0.05246 4.33684 R4 2.04133 0.00007 0.00000 -0.00003 -0.00003 2.04130 R5 2.79287 0.00016 0.00000 0.00470 0.00464 2.79751 R6 4.36866 -0.00014 0.00000 -0.04871 -0.04917 4.31948 R7 2.04000 0.00024 0.00000 0.00176 0.00202 2.04202 R8 2.64919 -0.00008 0.00000 -0.00471 -0.00465 2.64454 R9 2.27203 -0.00001 0.00000 -0.00033 -0.00033 2.27169 R10 4.79306 0.00007 0.00000 -0.00762 -0.00741 4.78565 R11 2.64331 -0.00010 0.00000 0.00223 0.00222 2.64553 R12 2.27159 -0.00010 0.00000 0.00009 0.00009 2.27168 R13 2.65132 0.00024 0.00000 0.00221 0.00223 2.65356 R14 2.62943 -0.00055 0.00000 -0.00273 -0.00271 2.62672 R15 2.05554 -0.00002 0.00000 -0.00014 -0.00014 2.05541 R16 2.63322 -0.00062 0.00000 -0.00669 -0.00669 2.62653 R17 2.05541 -0.00004 0.00000 -0.00005 -0.00005 2.05536 R18 2.86402 -0.00009 0.00000 -0.00232 -0.00218 2.86184 R19 2.05513 0.00000 0.00000 -0.00014 -0.00014 2.05499 R20 2.86045 -0.00017 0.00000 0.00226 0.00215 2.86260 R21 4.82029 0.00002 0.00000 -0.00800 -0.00802 4.81227 R22 2.05487 0.00000 0.00000 0.00015 0.00015 2.05502 R23 2.94376 0.00023 0.00000 0.00272 0.00286 2.94662 R24 2.06697 -0.00011 0.00000 -0.00139 -0.00120 2.06577 R25 2.07521 -0.00001 0.00000 -0.00053 -0.00053 2.07468 R26 2.06610 0.00005 0.00000 0.00058 0.00058 2.06668 R27 2.07462 -0.00004 0.00000 -0.00013 -0.00013 2.07449 A1 1.87247 -0.00010 0.00000 -0.00054 -0.00057 1.87190 A2 1.86932 0.00005 0.00000 -0.00360 -0.00408 1.86524 A3 2.20360 -0.00003 0.00000 0.00225 0.00219 2.20580 A4 1.72168 0.00001 0.00000 0.00789 0.00797 1.72965 A5 2.07747 0.00013 0.00000 0.00653 0.00654 2.08401 A6 1.60615 -0.00004 0.00000 -0.01696 -0.01666 1.58949 A7 1.87285 -0.00001 0.00000 -0.00089 -0.00098 1.87187 A8 1.86308 0.00000 0.00000 0.00611 0.00587 1.86895 A9 2.21095 -0.00006 0.00000 -0.00738 -0.00744 2.20350 A10 1.74348 0.00006 0.00000 -0.00612 -0.00626 1.73722 A11 2.08323 0.00003 0.00000 -0.00259 -0.00260 2.08063 A12 1.57014 0.00002 0.00000 0.01914 0.01936 1.58951 A13 1.88626 0.00007 0.00000 0.00055 0.00033 1.88659 A14 2.27881 -0.00009 0.00000 -0.00343 -0.00356 2.27526 A15 1.61864 -0.00015 0.00000 -0.00621 -0.00675 1.61189 A16 2.11793 0.00002 0.00000 0.00286 0.00321 2.12114 A17 1.54848 -0.00004 0.00000 -0.05373 -0.05357 1.49491 A18 1.52987 0.00014 0.00000 0.04817 0.04851 1.57838 A19 1.89984 -0.00014 0.00000 -0.00162 -0.00158 1.89826 A20 1.88485 0.00017 0.00000 0.00243 0.00226 1.88711 A21 2.27577 -0.00012 0.00000 0.00006 0.00015 2.27592 A22 2.12232 -0.00005 0.00000 -0.00242 -0.00234 2.11997 A23 2.07043 0.00001 0.00000 -0.00106 -0.00108 2.06935 A24 2.08846 0.00000 0.00000 -0.00099 -0.00102 2.08744 A25 2.09743 -0.00001 0.00000 0.00105 0.00106 2.09849 A26 2.06722 0.00014 0.00000 0.00374 0.00370 2.07092 A27 2.08949 -0.00006 0.00000 -0.00232 -0.00233 2.08716 A28 2.09733 -0.00008 0.00000 -0.00015 -0.00015 2.09718 A29 1.65563 -0.00005 0.00000 -0.00221 -0.00219 1.65344 A30 1.74184 0.00001 0.00000 -0.01182 -0.01209 1.72976 A31 1.71399 0.00003 0.00000 0.00250 0.00266 1.71665 A32 2.08272 -0.00007 0.00000 -0.00079 -0.00081 2.08191 A33 2.08791 0.00003 0.00000 -0.00008 -0.00012 2.08779 A34 2.02254 0.00005 0.00000 0.00594 0.00596 2.02850 A35 1.65381 0.00002 0.00000 0.00510 0.00521 1.65901 A36 1.71910 0.00004 0.00000 0.01337 0.01315 1.73225 A37 1.71809 0.00003 0.00000 0.00112 0.00114 1.71923 A38 2.08434 -0.00008 0.00000 -0.00503 -0.00497 2.07937 A39 1.52137 0.00000 0.00000 -0.00947 -0.00930 1.51207 A40 2.08720 0.00009 0.00000 0.00395 0.00386 2.09107 A41 2.14218 0.00010 0.00000 0.01858 0.01805 2.16023 A42 2.03043 -0.00005 0.00000 -0.00717 -0.00730 2.02313 A43 1.42340 0.00003 0.00000 0.01272 0.01296 1.43636 A44 1.96698 0.00004 0.00000 0.00320 0.00317 1.97014 A45 1.93166 -0.00001 0.00000 0.00097 0.00074 1.93240 A46 1.85855 -0.00001 0.00000 -0.00093 -0.00088 1.85768 A47 1.95432 -0.00004 0.00000 -0.00510 -0.00500 1.94933 A48 1.90457 0.00003 0.00000 0.00197 0.00200 1.90657 A49 1.84061 0.00000 0.00000 -0.00009 0.00001 1.84061 A50 1.97165 -0.00008 0.00000 -0.00274 -0.00278 1.96887 A51 1.93552 -0.00001 0.00000 -0.00154 -0.00162 1.93390 A52 1.85576 0.00002 0.00000 0.00223 0.00234 1.85810 A53 1.94922 0.00004 0.00000 0.00031 0.00033 1.94955 A54 1.90482 0.00008 0.00000 0.00250 0.00250 1.90732 A55 1.83935 -0.00004 0.00000 -0.00038 -0.00039 1.83896 A56 1.13446 -0.00008 0.00000 -0.02032 -0.02052 1.11394 A57 1.84783 0.00010 0.00000 0.01123 0.01048 1.85830 D1 -0.02468 0.00008 0.00000 0.02837 0.02824 0.00355 D2 -1.88105 0.00002 0.00000 0.03307 0.03324 -1.84780 D3 2.60619 0.00002 0.00000 0.00596 0.00612 2.61231 D4 1.80961 0.00008 0.00000 0.03555 0.03529 1.84490 D5 -0.04675 0.00001 0.00000 0.04026 0.04030 -0.00645 D6 -1.84270 0.00001 0.00000 0.01314 0.01317 -1.82953 D7 -2.62777 0.00004 0.00000 0.01083 0.01059 -2.61719 D8 1.79905 -0.00002 0.00000 0.01554 0.01560 1.81465 D9 0.00310 -0.00002 0.00000 -0.01158 -0.01153 -0.00843 D10 0.09295 -0.00003 0.00000 -0.01996 -0.01989 0.07306 D11 -3.07265 -0.00001 0.00000 -0.01633 -0.01649 -3.08914 D12 -1.84490 -0.00006 0.00000 -0.01899 -0.01843 -1.86333 D13 1.27269 -0.00004 0.00000 -0.01537 -0.01503 1.25766 D14 2.74188 -0.00005 0.00000 -0.00526 -0.00508 2.73681 D15 -0.42371 -0.00002 0.00000 -0.00163 -0.00167 -0.42539 D16 1.05907 -0.00011 0.00000 -0.03992 -0.03979 1.01929 D17 -1.05109 -0.00002 0.00000 -0.03615 -0.03603 -1.08712 D18 -3.11400 -0.00009 0.00000 -0.04002 -0.03990 3.12929 D19 2.99945 -0.00020 0.00000 -0.03845 -0.03848 2.96098 D20 0.88929 -0.00011 0.00000 -0.03468 -0.03473 0.85457 D21 -1.17362 -0.00018 0.00000 -0.03855 -0.03859 -1.21220 D22 -1.19333 -0.00007 0.00000 -0.03409 -0.03411 -1.22745 D23 2.97969 0.00002 0.00000 -0.03033 -0.03036 2.94933 D24 0.91678 -0.00005 0.00000 -0.03419 -0.03422 0.88256 D25 -0.05154 -0.00010 0.00000 -0.02755 -0.02749 -0.07902 D26 3.11086 -0.00007 0.00000 -0.02699 -0.02677 3.08408 D27 -1.61446 -0.00001 0.00000 0.03101 0.03108 -1.58338 D28 1.88828 -0.00008 0.00000 -0.02361 -0.02389 1.86439 D29 -1.23251 -0.00005 0.00000 -0.02305 -0.02318 -1.25569 D30 -2.72659 -0.00001 0.00000 -0.00538 -0.00548 -2.73207 D31 0.43581 0.00002 0.00000 -0.00482 -0.00477 0.43103 D32 1.99368 0.00008 0.00000 0.05319 0.05308 2.04676 D33 -0.97303 0.00005 0.00000 -0.03507 -0.03526 -1.00830 D34 1.13395 -0.00002 0.00000 -0.03662 -0.03664 1.09731 D35 -3.08278 -0.00005 0.00000 -0.04047 -0.04063 -3.12340 D36 -2.92050 0.00004 0.00000 -0.03357 -0.03351 -2.95402 D37 -0.81352 -0.00003 0.00000 -0.03512 -0.03489 -0.84841 D38 1.25294 -0.00006 0.00000 -0.03897 -0.03888 1.21406 D39 1.27107 0.00000 0.00000 -0.03416 -0.03410 1.23697 D40 -2.90513 -0.00007 0.00000 -0.03571 -0.03548 -2.94061 D41 -0.83867 -0.00010 0.00000 -0.03956 -0.03947 -0.87814 D42 1.93777 0.00000 0.00000 0.02098 0.02072 1.95849 D43 -1.76887 -0.00009 0.00000 -0.00363 -0.00358 -1.77245 D44 0.11121 0.00006 0.00000 0.01479 0.01476 0.12597 D45 -3.04889 0.00004 0.00000 0.01421 0.01404 -3.03485 D46 1.72505 -0.00011 0.00000 -0.00924 -0.00978 1.71527 D47 0.16804 -0.00004 0.00000 -0.05979 -0.05977 0.10827 D48 -1.71755 -0.00011 0.00000 -0.05808 -0.05870 -1.77625 D49 2.44597 -0.00012 0.00000 -0.06179 -0.06129 2.38469 D50 -0.12629 -0.00002 0.00000 0.00250 0.00247 -0.12382 D51 3.03677 -0.00005 0.00000 -0.00077 -0.00061 3.03616 D52 -0.01528 0.00003 0.00000 0.01586 0.01581 0.00053 D53 -2.90037 0.00004 0.00000 0.01044 0.01049 -2.88988 D54 2.87988 0.00003 0.00000 0.01147 0.01135 2.89123 D55 -0.00521 0.00004 0.00000 0.00605 0.00604 0.00083 D56 1.17381 -0.00002 0.00000 0.00753 0.00741 1.18121 D57 -0.61589 -0.00007 0.00000 -0.01006 -0.00996 -0.62585 D58 1.59061 0.00003 0.00000 0.00418 0.00379 1.59440 D59 2.96292 0.00005 0.00000 0.01273 0.01272 2.97564 D60 -1.72005 -0.00002 0.00000 0.01224 0.01219 -1.70786 D61 2.77344 -0.00006 0.00000 -0.00535 -0.00518 2.76826 D62 -1.30325 0.00003 0.00000 0.00889 0.00858 -1.29467 D63 0.06907 0.00005 0.00000 0.01744 0.01750 0.08657 D64 -1.19029 0.00006 0.00000 0.01039 0.01065 -1.17964 D65 0.62672 0.00003 0.00000 -0.00495 -0.00496 0.62175 D66 -2.97587 0.00006 0.00000 0.00881 0.00888 -2.96699 D67 1.69361 0.00006 0.00000 0.01551 0.01567 1.70928 D68 -2.77257 0.00003 0.00000 0.00017 0.00006 -2.77251 D69 -0.09197 0.00005 0.00000 0.01393 0.01391 -0.07807 D70 1.19137 -0.00008 0.00000 -0.01773 -0.01779 1.17358 D71 -1.01213 -0.00007 0.00000 -0.01476 -0.01476 -1.02689 D72 -3.00297 -0.00002 0.00000 -0.01478 -0.01479 -3.01776 D73 -0.57639 -0.00001 0.00000 -0.00770 -0.00767 -0.58406 D74 -2.77989 0.00001 0.00000 -0.00473 -0.00464 -2.78453 D75 1.51245 0.00005 0.00000 -0.00476 -0.00467 1.50778 D76 3.00946 -0.00003 0.00000 -0.01950 -0.01957 2.98989 D77 0.80596 -0.00001 0.00000 -0.01653 -0.01654 0.78942 D78 -1.18488 0.00003 0.00000 -0.01655 -0.01657 -1.20145 D79 -1.15229 -0.00001 0.00000 -0.01653 -0.01656 -1.16885 D80 1.05130 -0.00005 0.00000 -0.02007 -0.02018 1.03112 D81 3.04325 -0.00006 0.00000 -0.02020 -0.02029 3.02296 D82 0.60002 0.00002 0.00000 -0.00378 -0.00385 0.59616 D83 2.80361 -0.00002 0.00000 -0.00732 -0.00747 2.79613 D84 -1.48763 -0.00003 0.00000 -0.00745 -0.00758 -1.49521 D85 -1.27043 0.00000 0.00000 -0.00066 -0.00049 -1.27091 D86 0.93316 -0.00004 0.00000 -0.00420 -0.00411 0.92905 D87 2.92511 -0.00005 0.00000 -0.00433 -0.00421 2.92090 D88 -2.96495 -0.00006 0.00000 -0.02315 -0.02297 -2.98792 D89 -0.76137 -0.00010 0.00000 -0.02668 -0.02658 -0.78795 D90 1.23058 -0.00011 0.00000 -0.02682 -0.02669 1.20389 D91 -1.87764 -0.00001 0.00000 -0.03318 -0.03318 -1.91082 D92 0.27905 -0.00007 0.00000 -0.03961 -0.03974 0.23931 D93 2.30290 -0.00009 0.00000 -0.03728 -0.03705 2.26585 D94 -0.01845 0.00001 0.00000 0.01098 0.01101 -0.00744 D95 2.17771 -0.00003 0.00000 0.00698 0.00690 2.18461 D96 -2.07884 -0.00001 0.00000 0.00823 0.00815 -2.07068 D97 -2.20982 0.00003 0.00000 0.01122 0.01152 -2.19830 D98 -0.01366 -0.00001 0.00000 0.00722 0.00741 -0.00625 D99 2.01298 0.00001 0.00000 0.00847 0.00866 2.02164 D100 2.04236 0.00004 0.00000 0.01309 0.01320 2.05557 D101 -2.04466 -0.00001 0.00000 0.00910 0.00909 -2.03557 D102 -0.01802 0.00001 0.00000 0.01034 0.01034 -0.00768 D103 -0.83335 0.00005 0.00000 0.05009 0.05020 -0.78315 D104 1.37727 0.00006 0.00000 0.05117 0.05112 1.42839 D105 -2.83660 0.00007 0.00000 0.05077 0.05087 -2.78573 Item Value Threshold Converged? Maximum Force 0.000622 0.000015 NO RMS Force 0.000094 0.000010 NO Maximum Displacement 0.138814 0.000060 NO RMS Displacement 0.027083 0.000040 NO Predicted change in Energy=-8.323019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628901 0.783479 0.179521 2 6 0 -1.626039 -0.104282 0.593657 3 6 0 -0.950050 -1.329946 1.075630 4 8 0 0.422717 -1.189257 0.842978 5 6 0 0.672539 0.113897 0.396604 6 8 0 -1.405141 -2.327293 1.568888 7 8 0 1.793054 0.516106 0.229953 8 6 0 -2.987131 0.308898 -1.792430 9 6 0 -1.981574 1.193905 -2.213617 10 6 0 -0.655006 0.790951 -2.115273 11 6 0 -2.612983 -0.933532 -1.293945 12 6 0 -1.420099 -1.643027 -1.900843 13 6 0 -0.301325 -0.660473 -2.363757 14 1 0 -0.680938 1.862163 0.203816 15 1 0 -2.589170 0.162966 1.004314 16 1 0 -3.355165 -1.571782 -0.820244 17 1 0 -3.998551 0.678506 -1.639283 18 1 0 -2.223622 2.240833 -2.381950 19 1 0 0.140090 1.514300 -2.280025 20 1 0 0.664829 -0.907229 -1.914636 21 1 0 -0.153548 -0.763648 -3.446633 22 1 0 -1.032888 -2.402781 -1.216859 23 1 0 -1.797476 -2.197048 -2.770308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397824 0.000000 3 C 2.317911 1.480376 0.000000 4 O 2.331901 2.331681 1.399431 0.000000 5 C 1.479599 2.317304 2.275643 1.399954 0.000000 6 O 3.494251 2.437550 1.202128 2.272253 3.413270 7 O 2.437191 3.493903 3.412871 2.271978 1.202122 8 C 3.110476 2.777894 3.880886 4.562555 4.268850 9 C 2.779439 3.113274 4.272354 4.561014 3.876079 10 C 2.294954 3.013743 3.842801 3.719403 2.920669 11 C 3.009287 2.285773 2.921880 3.721198 3.840537 12 C 3.292695 2.938142 3.029580 3.336230 3.569899 13 C 2.942884 3.287934 3.563484 3.329714 3.027813 14 H 1.080212 2.216325 3.319946 3.307226 2.219347 15 H 2.215395 1.080593 2.218240 3.305450 3.318202 16 H 3.738890 2.672554 3.072035 4.145482 4.532618 17 H 3.830614 3.350759 4.549505 5.403496 5.126666 18 H 3.350843 3.835480 5.131015 5.400814 4.542243 19 H 2.678584 3.741265 4.531949 4.140320 3.067405 20 H 2.986256 3.490606 3.424647 2.782551 2.526774 21 H 3.970964 4.350510 4.626659 4.349022 4.027776 22 H 3.502190 2.985447 2.532458 2.798992 3.441716 23 H 4.353229 3.965517 4.032523 4.358983 4.633657 6 7 8 9 10 6 O 0.000000 7 O 4.483984 0.000000 8 C 4.555288 5.194529 0.000000 9 C 5.199851 4.547335 1.404201 0.000000 10 C 4.884587 3.401268 2.403208 1.389901 0.000000 11 C 3.405476 4.882303 1.390002 2.402178 2.735342 12 C 3.536591 4.418880 2.505465 2.908825 2.560391 13 C 4.411620 3.535264 2.911984 2.506890 1.514420 14 H 4.465359 2.816591 3.422887 2.825279 2.554670 15 H 2.814615 4.464104 2.828683 3.433233 3.723866 16 H 3.175113 5.653878 2.148849 3.387811 3.814507 17 H 5.104210 6.087948 1.087674 2.159558 3.379128 18 H 6.094819 5.092191 2.159364 1.087650 2.152634 19 H 5.653291 3.166808 3.386776 2.146746 1.087453 20 H 4.293750 2.810344 3.851066 3.392285 2.160101 21 H 5.400641 4.352507 3.451947 2.948563 2.107311 22 H 2.811522 4.312669 3.391688 3.850932 3.339142 23 H 4.358843 5.408759 2.941308 3.441273 3.265341 11 12 13 14 15 11 C 0.000000 12 C 1.514821 0.000000 13 C 2.561801 1.559282 0.000000 14 H 3.713758 4.154794 3.619424 0.000000 15 H 2.546541 3.615007 4.154057 2.677577 0.000000 16 H 1.087469 2.217487 3.541025 4.471260 2.631561 17 H 2.153537 3.479417 3.998401 3.975502 3.039859 18 H 3.378158 3.995183 3.480393 3.034708 3.989730 19 H 3.813613 3.542130 2.220697 2.639046 4.479045 20 H 3.336166 2.210999 1.093641 3.737440 4.500455 21 H 3.272881 2.183330 1.097773 4.527561 5.157694 22 H 2.159013 1.093157 2.210474 4.509095 3.733455 23 H 2.107409 1.097872 2.182846 5.154539 4.521529 16 17 18 19 20 16 H 0.000000 17 H 2.479630 0.000000 18 H 4.272628 2.478466 0.000000 19 H 4.885864 4.270533 2.474949 0.000000 20 H 4.218966 4.933304 4.297887 2.504528 0.000000 21 H 4.219165 4.486688 3.800746 2.576091 1.742806 22 H 2.498166 4.297433 4.933401 4.224893 2.367659 23 H 2.572956 3.793779 4.475178 4.215287 2.908394 21 22 23 21 H 0.000000 22 H 2.903772 0.000000 23 H 2.283540 1.743595 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414507 -0.698489 -1.114806 2 6 0 0.414397 0.699332 -1.111756 3 6 0 1.488917 1.136410 -0.192038 4 8 0 2.035128 -0.002407 0.410586 5 6 0 1.485252 -1.139229 -0.193684 6 8 0 1.882040 2.240051 0.077302 7 8 0 1.875030 -2.243927 0.076157 8 6 0 -2.333297 0.699818 -0.703255 9 6 0 -2.333335 -0.704368 -0.696943 10 6 0 -1.411208 -1.367300 0.104323 11 6 0 -1.409859 1.368015 0.092282 12 6 0 -1.038984 0.784954 1.440308 13 6 0 -1.033994 -0.774310 1.445793 14 1 0 0.125368 -1.337477 -1.936359 15 1 0 0.131509 1.340092 -1.934606 16 1 0 -1.285326 2.443386 -0.010956 17 1 0 -2.872653 1.233608 -1.482484 18 1 0 -2.872155 -1.244835 -1.471896 19 1 0 -1.284668 -2.442461 0.001518 20 1 0 -0.076875 -1.174420 1.792041 21 1 0 -1.778557 -1.136658 2.166511 22 1 0 -0.086965 1.193217 1.789555 23 1 0 -1.791633 1.146804 2.152983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1964491 0.8572988 0.6603773 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1607302170 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 -0.014413 0.000532 0.016822 Ang= -2.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679297227 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168337 -0.000586599 0.000014504 2 6 -0.000207303 0.000219170 0.000344889 3 6 -0.000616878 -0.000061957 -0.000191693 4 8 -0.000134475 0.000080074 0.000079241 5 6 0.000194955 0.000727712 -0.000083854 6 8 0.000070197 -0.000027756 -0.000020445 7 8 0.000143826 -0.000020065 -0.000052545 8 6 -0.000219583 0.001331428 -0.000310310 9 6 -0.001361958 0.000293254 0.000193042 10 6 0.000648571 -0.000372128 -0.000073871 11 6 0.000521155 -0.001312836 -0.000296459 12 6 0.000409934 0.000267801 0.000029677 13 6 0.000034164 -0.000215526 0.000408385 14 1 0.000169439 -0.000107231 -0.000051280 15 1 0.000215689 -0.000192929 -0.000113124 16 1 -0.000150385 0.000283685 0.000173071 17 1 -0.000020309 0.000046436 0.000045208 18 1 -0.000040459 0.000065980 0.000012840 19 1 0.000103501 -0.000121496 -0.000017578 20 1 -0.000085092 -0.000062435 -0.000002874 21 1 -0.000128371 -0.000062403 -0.000099504 22 1 0.000261556 -0.000202065 0.000031671 23 1 0.000023488 0.000029885 -0.000018991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361958 RMS 0.000363150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001139940 RMS 0.000158215 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 18 19 21 22 23 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02289 0.00155 0.00210 0.00708 0.00845 Eigenvalues --- 0.01015 0.01209 0.01296 0.01307 0.01581 Eigenvalues --- 0.01805 0.01930 0.02199 0.02280 0.02561 Eigenvalues --- 0.02960 0.03270 0.03388 0.03789 0.03988 Eigenvalues --- 0.04375 0.04651 0.04785 0.04948 0.05147 Eigenvalues --- 0.05758 0.06306 0.07532 0.08231 0.08819 Eigenvalues --- 0.09473 0.09880 0.10744 0.11082 0.11265 Eigenvalues --- 0.12864 0.13533 0.15759 0.16810 0.18505 Eigenvalues --- 0.19224 0.21673 0.22768 0.23488 0.25931 Eigenvalues --- 0.26993 0.29960 0.30328 0.31227 0.32408 Eigenvalues --- 0.33152 0.33246 0.33814 0.34435 0.35061 Eigenvalues --- 0.35292 0.35790 0.36176 0.36534 0.37988 Eigenvalues --- 0.41717 0.92656 0.937581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 D7 D8 R21 1 0.57962 0.37600 -0.18375 -0.16587 0.16401 D14 D15 D68 D65 D73 1 0.14314 0.13808 -0.13399 -0.13112 0.12963 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06863 -0.06897 -0.00014 -0.02289 2 R2 0.01392 -0.00655 -0.00001 0.00155 3 R3 -0.28265 0.57962 0.00001 0.00210 4 R4 0.00572 -0.00885 -0.00007 0.00708 5 R5 0.00753 0.02925 0.00004 0.00845 6 R6 -0.27768 0.37600 0.00004 0.01015 7 R7 0.01127 -0.00488 -0.00006 0.01209 8 R8 0.00199 -0.01723 -0.00006 0.01296 9 R9 -0.00119 0.00030 -0.00006 0.01307 10 R10 0.24987 0.04345 0.00012 0.01581 11 R11 0.00126 0.00592 0.00008 0.01805 12 R12 -0.00119 0.00107 0.00001 0.01930 13 R13 -0.05204 0.10755 -0.00008 0.02199 14 R14 0.06227 -0.08332 0.00010 0.02280 15 R15 -0.00049 0.00023 0.00002 0.02561 16 R16 0.05805 -0.09653 0.00009 0.02960 17 R17 -0.00048 -0.00116 0.00001 0.03270 18 R18 0.04824 -0.01743 -0.00007 0.03388 19 R19 0.00216 0.00151 -0.00017 0.03789 20 R20 0.02228 -0.02700 -0.00001 0.03988 21 R21 0.03248 0.16401 -0.00023 0.04375 22 R22 0.00216 0.00122 0.00007 0.04651 23 R23 0.00174 0.01008 -0.00026 0.04785 24 R24 0.00515 -0.00342 0.00012 0.04948 25 R25 -0.00138 0.00035 -0.00002 0.05147 26 R26 0.00061 0.00265 0.00002 0.05758 27 R27 -0.00258 0.00268 0.00010 0.06306 28 A1 -0.00867 0.01182 0.00042 0.07532 29 A2 0.01539 -0.04153 -0.00021 0.08231 30 A3 -0.06054 0.04408 -0.00028 0.08819 31 A4 0.01702 -0.00070 0.00019 0.09473 32 A5 -0.01992 0.03549 -0.00008 0.09880 33 A6 0.12992 -0.12183 0.00008 0.10744 34 A7 -0.01177 -0.00044 -0.00001 0.11082 35 A8 -0.01106 0.01517 -0.00008 0.11265 36 A9 -0.05542 0.02240 0.00007 0.12864 37 A10 0.01553 -0.02130 0.00009 0.13533 38 A11 -0.02183 0.03612 -0.00034 0.15759 39 A12 0.15222 -0.09512 0.00033 0.16810 40 A13 0.00775 0.00405 -0.00034 0.18505 41 A14 -0.00546 -0.00463 -0.00032 0.19224 42 A15 -0.01954 0.00486 0.00011 0.21673 43 A16 -0.00230 0.00043 0.00006 0.22768 44 A17 0.00340 0.03624 -0.00014 0.23488 45 A18 0.01472 -0.03933 -0.00036 0.25931 46 A19 0.01151 -0.01469 -0.00081 0.26993 47 A20 0.00308 0.00633 -0.00019 0.29960 48 A21 -0.00291 -0.00177 0.00029 0.30328 49 A22 -0.00018 -0.00465 0.00047 0.31227 50 A23 -0.01456 0.02674 -0.00013 0.32408 51 A24 0.02664 -0.02261 -0.00006 0.33152 52 A25 0.00666 -0.00378 0.00015 0.33246 53 A26 -0.02130 0.00771 -0.00047 0.33814 54 A27 0.01726 -0.01526 -0.00016 0.34435 55 A28 0.00729 0.00741 -0.00021 0.35061 56 A29 0.04617 -0.03928 -0.00014 0.35292 57 A30 0.09336 -0.09177 -0.00048 0.35790 58 A31 0.03318 -0.00992 -0.00005 0.36176 59 A32 -0.04796 0.03976 -0.00045 0.36534 60 A33 -0.01291 0.01893 0.00110 0.37988 61 A34 -0.01412 0.00266 0.00069 0.41717 62 A35 0.01893 -0.02471 -0.00011 0.92656 63 A36 0.11183 -0.05601 0.00011 0.93758 64 A37 0.02944 -0.05150 0.000001000.00000 65 A38 -0.03904 0.02616 0.000001000.00000 66 A39 0.00988 -0.02231 0.000001000.00000 67 A40 -0.01723 -0.00903 0.000001000.00000 68 A41 0.11278 -0.07122 0.000001000.00000 69 A42 -0.01469 0.04121 0.000001000.00000 70 A43 0.03310 -0.04218 0.000001000.00000 71 A44 -0.01315 0.02068 0.000001000.00000 72 A45 -0.00204 0.01842 0.000001000.00000 73 A46 0.01067 -0.02040 0.000001000.00000 74 A47 -0.01240 -0.00840 0.000001000.00000 75 A48 0.01963 -0.00623 0.000001000.00000 76 A49 0.00001 -0.00716 0.000001000.00000 77 A50 -0.02718 0.02022 0.000001000.00000 78 A51 -0.02345 0.00635 0.000001000.00000 79 A52 0.04990 -0.01419 0.000001000.00000 80 A53 -0.00669 -0.00398 0.000001000.00000 81 A54 0.00680 -0.00575 0.000001000.00000 82 A55 0.00655 -0.00527 0.000001000.00000 83 A56 -0.15031 0.11138 0.000001000.00000 84 A57 -0.08479 0.06095 0.000001000.00000 85 D1 -0.00287 0.00507 0.000001000.00000 86 D2 -0.01096 0.02295 0.000001000.00000 87 D3 -0.17754 0.12633 0.000001000.00000 88 D4 0.01899 -0.00785 0.000001000.00000 89 D5 0.01091 0.01003 0.000001000.00000 90 D6 -0.15568 0.11340 0.000001000.00000 91 D7 0.17556 -0.18375 0.000001000.00000 92 D8 0.16747 -0.16587 0.000001000.00000 93 D9 0.00089 -0.06249 0.000001000.00000 94 D10 -0.00592 -0.03377 0.000001000.00000 95 D11 -0.00635 -0.03883 0.000001000.00000 96 D12 -0.02684 0.00820 0.000001000.00000 97 D13 -0.02726 0.00313 0.000001000.00000 98 D14 -0.18428 0.14314 0.000001000.00000 99 D15 -0.18470 0.13808 0.000001000.00000 100 D16 -0.00864 -0.00561 0.000001000.00000 101 D17 0.01203 -0.01977 0.000001000.00000 102 D18 -0.00560 0.00333 0.000001000.00000 103 D19 -0.00699 -0.00510 0.000001000.00000 104 D20 0.01369 -0.01927 0.000001000.00000 105 D21 -0.00394 0.00384 0.000001000.00000 106 D22 0.00009 0.00712 0.000001000.00000 107 D23 0.02077 -0.00704 0.000001000.00000 108 D24 0.00314 0.01607 0.000001000.00000 109 D25 0.01062 0.02462 0.000001000.00000 110 D26 0.01097 0.03277 0.000001000.00000 111 D27 0.01324 -0.01517 0.000001000.00000 112 D28 0.00122 0.03252 0.000001000.00000 113 D29 0.00157 0.04067 0.000001000.00000 114 D30 0.18316 -0.08267 0.000001000.00000 115 D31 0.18351 -0.07451 0.000001000.00000 116 D32 0.18578 -0.12245 0.000001000.00000 117 D33 -0.01955 -0.00220 0.000001000.00000 118 D34 -0.03301 0.00768 0.000001000.00000 119 D35 -0.01184 0.02272 0.000001000.00000 120 D36 -0.00956 0.00215 0.000001000.00000 121 D37 -0.02301 0.01202 0.000001000.00000 122 D38 -0.00185 0.02707 0.000001000.00000 123 D39 -0.02023 -0.01276 0.000001000.00000 124 D40 -0.03368 -0.00288 0.000001000.00000 125 D41 -0.01252 0.01217 0.000001000.00000 126 D42 0.08986 -0.04948 0.000001000.00000 127 D43 -0.10246 0.07440 0.000001000.00000 128 D44 -0.01289 -0.04825 0.000001000.00000 129 D45 -0.01326 -0.05562 0.000001000.00000 130 D46 -0.03292 -0.03162 0.000001000.00000 131 D47 -0.01197 -0.02313 0.000001000.00000 132 D48 -0.02111 -0.02754 0.000001000.00000 133 D49 -0.01743 -0.02993 0.000001000.00000 134 D50 0.01156 0.05094 0.000001000.00000 135 D51 0.01198 0.05544 0.000001000.00000 136 D52 -0.06513 -0.00057 0.000001000.00000 137 D53 -0.08051 -0.00104 0.000001000.00000 138 D54 0.01844 0.00052 0.000001000.00000 139 D55 0.00306 0.00005 0.000001000.00000 140 D56 0.03057 0.05103 0.000001000.00000 141 D57 -0.10239 0.12519 0.000001000.00000 142 D58 0.02545 0.03445 0.000001000.00000 143 D59 0.07281 -0.02641 0.000001000.00000 144 D60 -0.05647 0.05268 0.000001000.00000 145 D61 -0.18943 0.12684 0.000001000.00000 146 D62 -0.06159 0.03611 0.000001000.00000 147 D63 -0.01423 -0.02476 0.000001000.00000 148 D64 0.06496 -0.00927 0.000001000.00000 149 D65 0.19100 -0.13112 0.000001000.00000 150 D66 0.00115 0.02194 0.000001000.00000 151 D67 0.08187 -0.01215 0.000001000.00000 152 D68 0.20791 -0.13399 0.000001000.00000 153 D69 0.01805 0.01907 0.000001000.00000 154 D70 -0.04212 0.03892 0.000001000.00000 155 D71 0.00660 0.02347 0.000001000.00000 156 D72 -0.01691 0.03432 0.000001000.00000 157 D73 -0.13971 0.12963 0.000001000.00000 158 D74 -0.09099 0.11418 0.000001000.00000 159 D75 -0.11449 0.12504 0.000001000.00000 160 D76 0.04317 -0.02203 0.000001000.00000 161 D77 0.09189 -0.03748 0.000001000.00000 162 D78 0.06839 -0.02662 0.000001000.00000 163 D79 0.05642 -0.05441 0.000001000.00000 164 D80 0.02806 -0.03490 0.000001000.00000 165 D81 0.03291 -0.04540 0.000001000.00000 166 D82 0.13507 -0.10991 0.000001000.00000 167 D83 0.10672 -0.09040 0.000001000.00000 168 D84 0.11156 -0.10090 0.000001000.00000 169 D85 0.06605 -0.04453 0.000001000.00000 170 D86 0.03769 -0.02502 0.000001000.00000 171 D87 0.04253 -0.03552 0.000001000.00000 172 D88 -0.03382 0.02317 0.000001000.00000 173 D89 -0.06217 0.04268 0.000001000.00000 174 D90 -0.05733 0.03217 0.000001000.00000 175 D91 -0.02621 -0.00262 0.000001000.00000 176 D92 -0.02638 -0.01285 0.000001000.00000 177 D93 -0.00181 -0.00397 0.000001000.00000 178 D94 -0.01632 -0.01809 0.000001000.00000 179 D95 -0.07464 0.00322 0.000001000.00000 180 D96 -0.06633 -0.00911 0.000001000.00000 181 D97 0.00676 -0.05241 0.000001000.00000 182 D98 -0.05156 -0.03110 0.000001000.00000 183 D99 -0.04326 -0.04343 0.000001000.00000 184 D100 0.00192 -0.03489 0.000001000.00000 185 D101 -0.05640 -0.01358 0.000001000.00000 186 D102 -0.04809 -0.02591 0.000001000.00000 187 D103 0.07845 -0.03183 0.000001000.00000 188 D104 0.04994 0.00339 0.000001000.00000 189 D105 0.06691 -0.01286 0.000001000.00000 RFO step: Lambda0=8.465932564D-07 Lambda=-2.58409323D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204341 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64150 0.00022 0.00000 0.00015 0.00015 2.64165 R2 2.79604 -0.00021 0.00000 -0.00108 -0.00108 2.79496 R3 4.33684 -0.00003 0.00000 0.00130 0.00130 4.33814 R4 2.04130 -0.00012 0.00000 -0.00022 -0.00022 2.04109 R5 2.79751 -0.00025 0.00000 -0.00095 -0.00095 2.79656 R6 4.31948 0.00006 0.00000 0.00000 0.00000 4.31948 R7 2.04202 -0.00024 0.00000 -0.00090 -0.00090 2.04113 R8 2.64454 0.00013 0.00000 0.00072 0.00072 2.64526 R9 2.27169 -0.00001 0.00000 0.00002 0.00002 2.27172 R10 4.78565 -0.00003 0.00000 -0.00204 -0.00203 4.78362 R11 2.64553 0.00016 0.00000 0.00102 0.00102 2.64655 R12 2.27168 0.00013 0.00000 0.00005 0.00005 2.27173 R13 2.65356 -0.00056 0.00000 -0.00136 -0.00136 2.65219 R14 2.62672 0.00114 0.00000 0.00285 0.00285 2.62958 R15 2.05541 0.00004 0.00000 0.00005 0.00005 2.05546 R16 2.62653 0.00114 0.00000 0.00248 0.00248 2.62901 R17 2.05536 0.00007 0.00000 0.00009 0.00009 2.05545 R18 2.86184 0.00013 0.00000 0.00009 0.00009 2.86193 R19 2.05499 0.00000 0.00000 0.00001 0.00001 2.05500 R20 2.86260 0.00021 0.00000 -0.00041 -0.00042 2.86218 R21 4.81227 -0.00006 0.00000 -0.00175 -0.00175 4.81051 R22 2.05502 0.00001 0.00000 -0.00002 -0.00002 2.05500 R23 2.94662 -0.00039 0.00000 -0.00165 -0.00165 2.94497 R24 2.06577 0.00017 0.00000 0.00068 0.00068 2.06645 R25 2.07468 -0.00001 0.00000 0.00008 0.00008 2.07475 R26 2.06668 -0.00006 0.00000 -0.00021 -0.00021 2.06647 R27 2.07449 0.00009 0.00000 0.00034 0.00034 2.07483 A1 1.87190 0.00020 0.00000 0.00128 0.00128 1.87318 A2 1.86524 -0.00007 0.00000 -0.00058 -0.00058 1.86465 A3 2.20580 0.00005 0.00000 0.00057 0.00057 2.20636 A4 1.72965 0.00004 0.00000 0.00223 0.00224 1.73189 A5 2.08401 -0.00024 0.00000 -0.00206 -0.00206 2.08195 A6 1.58949 -0.00002 0.00000 -0.00118 -0.00117 1.58831 A7 1.87187 -0.00001 0.00000 -0.00005 -0.00005 1.87182 A8 1.86895 0.00000 0.00000 0.00014 0.00014 1.86908 A9 2.20350 0.00009 0.00000 0.00181 0.00181 2.20531 A10 1.73722 -0.00003 0.00000 -0.00289 -0.00289 1.73433 A11 2.08063 -0.00006 0.00000 -0.00003 -0.00004 2.08059 A12 1.58951 0.00000 0.00000 -0.00074 -0.00074 1.58877 A13 1.88659 -0.00013 0.00000 -0.00040 -0.00040 1.88619 A14 2.27526 0.00013 0.00000 0.00087 0.00088 2.27613 A15 1.61189 0.00014 0.00000 0.00277 0.00277 1.61466 A16 2.12114 -0.00001 0.00000 -0.00048 -0.00048 2.12066 A17 1.49491 -0.00006 0.00000 -0.00002 -0.00002 1.49489 A18 1.57838 -0.00004 0.00000 -0.00276 -0.00276 1.57562 A19 1.89826 0.00023 0.00000 0.00091 0.00091 1.89917 A20 1.88711 -0.00029 0.00000 -0.00136 -0.00136 1.88575 A21 2.27592 0.00020 0.00000 0.00123 0.00123 2.27714 A22 2.11997 0.00008 0.00000 0.00012 0.00012 2.12010 A23 2.06935 -0.00011 0.00000 0.00003 0.00003 2.06938 A24 2.08744 0.00004 0.00000 0.00072 0.00072 2.08816 A25 2.09849 0.00007 0.00000 -0.00086 -0.00086 2.09763 A26 2.07092 -0.00015 0.00000 -0.00114 -0.00114 2.06978 A27 2.08716 0.00007 0.00000 0.00108 0.00108 2.08824 A28 2.09718 0.00009 0.00000 0.00016 0.00016 2.09735 A29 1.65344 0.00004 0.00000 -0.00106 -0.00106 1.65239 A30 1.72976 -0.00008 0.00000 -0.00085 -0.00085 1.72891 A31 1.71665 -0.00002 0.00000 0.00093 0.00093 1.71759 A32 2.08191 0.00016 0.00000 0.00169 0.00168 2.08359 A33 2.08779 -0.00006 0.00000 0.00058 0.00058 2.08838 A34 2.02850 -0.00007 0.00000 -0.00181 -0.00181 2.02670 A35 1.65901 -0.00005 0.00000 -0.00275 -0.00276 1.65626 A36 1.73225 -0.00005 0.00000 0.00045 0.00045 1.73270 A37 1.71923 -0.00005 0.00000 -0.00332 -0.00332 1.71590 A38 2.07937 0.00018 0.00000 0.00225 0.00225 2.08162 A39 1.51207 -0.00008 0.00000 -0.00353 -0.00353 1.50854 A40 2.09107 -0.00023 0.00000 -0.00306 -0.00307 2.08799 A41 2.16023 -0.00010 0.00000 0.00050 0.00050 2.16072 A42 2.02313 0.00011 0.00000 0.00329 0.00329 2.02642 A43 1.43636 -0.00006 0.00000 -0.00373 -0.00373 1.43263 A44 1.97014 -0.00003 0.00000 -0.00056 -0.00056 1.96958 A45 1.93240 0.00006 0.00000 0.00187 0.00187 1.93428 A46 1.85768 0.00001 0.00000 -0.00035 -0.00035 1.85733 A47 1.94933 0.00000 0.00000 0.00008 0.00008 1.94941 A48 1.90657 -0.00003 0.00000 -0.00060 -0.00060 1.90597 A49 1.84061 -0.00001 0.00000 -0.00052 -0.00051 1.84010 A50 1.96887 0.00010 0.00000 0.00072 0.00072 1.96959 A51 1.93390 0.00002 0.00000 0.00002 0.00002 1.93392 A52 1.85810 0.00000 0.00000 -0.00016 -0.00016 1.85794 A53 1.94955 -0.00005 0.00000 -0.00010 -0.00010 1.94945 A54 1.90732 -0.00013 0.00000 -0.00115 -0.00115 1.90618 A55 1.83896 0.00006 0.00000 0.00063 0.00063 1.83959 A56 1.11394 0.00005 0.00000 0.00077 0.00077 1.11471 A57 1.85830 -0.00013 0.00000 -0.00214 -0.00214 1.85616 D1 0.00355 -0.00005 0.00000 -0.00266 -0.00266 0.00089 D2 -1.84780 0.00000 0.00000 0.00055 0.00055 -1.84725 D3 2.61231 -0.00004 0.00000 0.00052 0.00052 2.61282 D4 1.84490 0.00005 0.00000 0.00013 0.00013 1.84503 D5 -0.00645 0.00009 0.00000 0.00334 0.00334 -0.00312 D6 -1.82953 0.00005 0.00000 0.00330 0.00330 -1.82623 D7 -2.61719 -0.00002 0.00000 -0.00165 -0.00165 -2.61884 D8 1.81465 0.00003 0.00000 0.00156 0.00156 1.81621 D9 -0.00843 -0.00001 0.00000 0.00152 0.00152 -0.00691 D10 0.07306 -0.00001 0.00000 0.00062 0.00062 0.07368 D11 -3.08914 -0.00003 0.00000 -0.00018 -0.00018 -3.08931 D12 -1.86333 -0.00001 0.00000 -0.00001 -0.00001 -1.86334 D13 1.25766 -0.00003 0.00000 -0.00080 -0.00080 1.25686 D14 2.73681 0.00005 0.00000 0.00052 0.00052 2.73733 D15 -0.42539 0.00003 0.00000 -0.00027 -0.00027 -0.42566 D16 1.01929 0.00008 0.00000 -0.00130 -0.00131 1.01798 D17 -1.08712 -0.00007 0.00000 -0.00263 -0.00263 -1.08975 D18 3.12929 0.00003 0.00000 -0.00077 -0.00077 3.12852 D19 2.96098 0.00030 0.00000 0.00078 0.00078 2.96176 D20 0.85457 0.00014 0.00000 -0.00054 -0.00054 0.85402 D21 -1.21220 0.00024 0.00000 0.00132 0.00132 -1.21089 D22 -1.22745 0.00006 0.00000 -0.00129 -0.00129 -1.22874 D23 2.94933 -0.00010 0.00000 -0.00261 -0.00262 2.94671 D24 0.88256 0.00000 0.00000 -0.00075 -0.00076 0.88180 D25 -0.07902 0.00009 0.00000 0.00381 0.00381 -0.07522 D26 3.08408 0.00003 0.00000 0.00413 0.00413 3.08821 D27 -1.58338 0.00011 0.00000 0.00293 0.00293 -1.58044 D28 1.86439 0.00007 0.00000 0.00279 0.00279 1.86718 D29 -1.25569 0.00000 0.00000 0.00312 0.00312 -1.25257 D30 -2.73207 0.00003 0.00000 0.00023 0.00023 -2.73184 D31 0.43103 -0.00003 0.00000 0.00056 0.00056 0.43159 D32 2.04676 0.00005 0.00000 -0.00064 -0.00064 2.04612 D33 -1.00830 -0.00023 0.00000 -0.00422 -0.00422 -1.01252 D34 1.09731 -0.00006 0.00000 -0.00247 -0.00247 1.09484 D35 -3.12340 0.00003 0.00000 0.00020 0.00020 -3.12321 D36 -2.95402 -0.00020 0.00000 -0.00307 -0.00306 -2.95708 D37 -0.84841 -0.00004 0.00000 -0.00132 -0.00131 -0.84972 D38 1.21406 0.00005 0.00000 0.00135 0.00135 1.21542 D39 1.23697 -0.00013 0.00000 -0.00254 -0.00254 1.23443 D40 -2.94061 0.00003 0.00000 -0.00079 -0.00079 -2.94140 D41 -0.87814 0.00012 0.00000 0.00188 0.00188 -0.87626 D42 1.95849 0.00002 0.00000 0.00016 0.00016 1.95865 D43 -1.77245 0.00005 0.00000 0.00376 0.00376 -1.76869 D44 0.12597 -0.00007 0.00000 -0.00336 -0.00336 0.12261 D45 -3.03485 -0.00001 0.00000 -0.00363 -0.00363 -3.03848 D46 1.71527 0.00007 0.00000 -0.00041 -0.00041 1.71486 D47 0.10827 -0.00012 0.00000 -0.00403 -0.00403 0.10425 D48 -1.77625 0.00002 0.00000 -0.00344 -0.00344 -1.77969 D49 2.38469 0.00002 0.00000 -0.00319 -0.00320 2.38149 D50 -0.12382 0.00005 0.00000 0.00179 0.00179 -0.12204 D51 3.03616 0.00007 0.00000 0.00248 0.00248 3.03864 D52 0.00053 -0.00001 0.00000 -0.00023 -0.00022 0.00030 D53 -2.88988 -0.00007 0.00000 -0.00069 -0.00069 -2.89057 D54 2.89123 0.00002 0.00000 -0.00082 -0.00082 2.89041 D55 0.00083 -0.00004 0.00000 -0.00128 -0.00128 -0.00046 D56 1.18121 0.00008 0.00000 0.00224 0.00224 1.18345 D57 -0.62585 0.00013 0.00000 0.00285 0.00285 -0.62300 D58 1.59440 0.00001 0.00000 0.00192 0.00192 1.59632 D59 2.97564 -0.00006 0.00000 -0.00400 -0.00399 2.97165 D60 -1.70786 0.00006 0.00000 0.00260 0.00260 -1.70526 D61 2.76826 0.00011 0.00000 0.00321 0.00321 2.77148 D62 -1.29467 -0.00001 0.00000 0.00228 0.00228 -1.29239 D63 0.08657 -0.00008 0.00000 -0.00364 -0.00363 0.08294 D64 -1.17964 -0.00010 0.00000 -0.00104 -0.00104 -1.18068 D65 0.62175 -0.00013 0.00000 -0.00229 -0.00229 0.61946 D66 -2.96699 -0.00009 0.00000 -0.00162 -0.00162 -2.96861 D67 1.70928 -0.00005 0.00000 -0.00044 -0.00044 1.70884 D68 -2.77251 -0.00008 0.00000 -0.00169 -0.00169 -2.77420 D69 -0.07807 -0.00003 0.00000 -0.00102 -0.00102 -0.07908 D70 1.17358 0.00010 0.00000 -0.00018 -0.00018 1.17340 D71 -1.02689 0.00007 0.00000 -0.00061 -0.00061 -1.02750 D72 -3.01776 0.00000 0.00000 -0.00128 -0.00128 -3.01904 D73 -0.58406 0.00006 0.00000 0.00112 0.00112 -0.58294 D74 -2.78453 0.00003 0.00000 0.00069 0.00069 -2.78384 D75 1.50778 -0.00004 0.00000 0.00002 0.00003 1.50781 D76 2.98989 0.00001 0.00000 -0.00009 -0.00009 2.98980 D77 0.78942 -0.00001 0.00000 -0.00053 -0.00052 0.78890 D78 -1.20145 -0.00009 0.00000 -0.00119 -0.00119 -1.20264 D79 -1.16885 -0.00003 0.00000 -0.00087 -0.00087 -1.16972 D80 1.03112 -0.00001 0.00000 0.00030 0.00030 1.03142 D81 3.02296 0.00002 0.00000 0.00043 0.00043 3.02339 D82 0.59616 -0.00007 0.00000 -0.00322 -0.00323 0.59294 D83 2.79613 -0.00004 0.00000 -0.00205 -0.00206 2.79408 D84 -1.49521 -0.00002 0.00000 -0.00193 -0.00193 -1.49714 D85 -1.27091 -0.00003 0.00000 -0.00050 -0.00050 -1.27141 D86 0.92905 0.00000 0.00000 0.00067 0.00067 0.92972 D87 2.92090 0.00002 0.00000 0.00080 0.00080 2.92169 D88 -2.98792 0.00002 0.00000 0.00175 0.00175 -2.98617 D89 -0.78795 0.00005 0.00000 0.00292 0.00292 -0.78503 D90 1.20389 0.00007 0.00000 0.00304 0.00305 1.20694 D91 -1.91082 -0.00010 0.00000 -0.00121 -0.00121 -1.91203 D92 0.23931 0.00003 0.00000 -0.00088 -0.00088 0.23843 D93 2.26585 0.00010 0.00000 0.00067 0.00067 2.26652 D94 -0.00744 0.00001 0.00000 0.00115 0.00115 -0.00628 D95 2.18461 0.00007 0.00000 0.00166 0.00166 2.18627 D96 -2.07068 0.00003 0.00000 0.00167 0.00167 -2.06901 D97 -2.19830 -0.00005 0.00000 -0.00099 -0.00099 -2.19928 D98 -0.00625 0.00001 0.00000 -0.00048 -0.00048 -0.00673 D99 2.02164 -0.00003 0.00000 -0.00047 -0.00047 2.02117 D100 2.05557 -0.00002 0.00000 -0.00003 -0.00003 2.05553 D101 -2.03557 0.00004 0.00000 0.00048 0.00048 -2.03510 D102 -0.00768 0.00000 0.00000 0.00048 0.00048 -0.00720 D103 -0.78315 0.00006 0.00000 0.00233 0.00232 -0.78083 D104 1.42839 0.00007 0.00000 0.00311 0.00311 1.43150 D105 -2.78573 0.00003 0.00000 0.00212 0.00212 -2.78361 Item Value Threshold Converged? Maximum Force 0.001140 0.000015 NO RMS Force 0.000158 0.000010 NO Maximum Displacement 0.009417 0.000060 NO RMS Displacement 0.002044 0.000040 NO Predicted change in Energy=-1.250421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627935 0.783241 0.178842 2 6 0 -1.626739 -0.102771 0.592970 3 6 0 -0.953158 -1.329451 1.074196 4 8 0 0.420647 -1.188629 0.845499 5 6 0 0.672821 0.114295 0.398081 6 8 0 -1.409373 -2.328048 1.563905 7 8 0 1.794030 0.514948 0.232175 8 6 0 -2.987357 0.309472 -1.790896 9 6 0 -1.983533 1.195077 -2.212554 10 6 0 -0.655808 0.790830 -2.116621 11 6 0 -2.611330 -0.934945 -1.294574 12 6 0 -1.417778 -1.643873 -1.900270 13 6 0 -0.301278 -0.660592 -2.364200 14 1 0 -0.677858 1.861935 0.201935 15 1 0 -2.590351 0.164225 1.001408 16 1 0 -3.353855 -1.570306 -0.817556 17 1 0 -3.998736 0.677844 -1.634349 18 1 0 -2.225378 2.242294 -2.379689 19 1 0 0.139908 1.513139 -2.282962 20 1 0 0.665479 -0.906185 -1.916018 21 1 0 -0.155355 -0.764638 -3.447426 22 1 0 -1.028816 -2.403641 -1.216718 23 1 0 -1.794624 -2.198514 -2.769622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397901 0.000000 3 C 2.317519 1.479876 0.000000 4 O 2.330713 2.331233 1.399812 0.000000 5 C 1.479027 2.317990 2.277135 1.400494 0.000000 6 O 3.494160 2.437584 1.202141 2.272302 3.414632 7 O 2.437363 3.494769 3.414359 2.272558 1.202146 8 C 3.109855 2.775616 3.877214 4.561730 4.269265 9 C 2.779573 3.111700 4.270555 4.562217 3.878108 10 C 2.295644 3.013820 3.842567 3.721715 2.923470 11 C 3.009480 2.285772 2.918260 3.719833 3.840786 12 C 3.292027 2.938521 3.026910 3.335612 3.569899 13 C 2.942519 3.288292 3.562989 3.331992 3.029772 14 H 1.080096 2.216609 3.319876 3.305575 2.217444 15 H 2.216049 1.080119 2.217378 3.304637 3.318854 16 H 3.736660 2.669489 3.065955 4.142257 4.530979 17 H 3.828978 3.346144 4.543236 5.400400 5.125603 18 H 3.350633 3.833328 5.128862 5.401344 4.543561 19 H 2.680077 3.742084 4.532728 4.143143 3.070628 20 H 2.985886 3.492099 3.426444 2.786699 2.529127 21 H 3.971030 4.350613 4.626075 4.352098 4.030673 22 H 3.502072 2.987722 2.531382 2.798203 3.441387 23 H 4.352639 3.965772 4.029674 4.358486 4.633758 6 7 8 9 10 6 O 0.000000 7 O 4.485300 0.000000 8 C 4.549861 5.195835 0.000000 9 C 5.196509 4.550741 1.403480 0.000000 10 C 4.882778 3.405092 2.402900 1.391213 0.000000 11 C 3.399461 4.882658 1.391512 2.402876 2.734617 12 C 3.531101 4.418545 2.508206 2.911569 2.560309 13 C 4.408887 3.537425 2.912855 2.509280 1.514468 14 H 4.466098 2.815230 3.422763 2.824755 2.554105 15 H 2.814699 4.465145 2.824124 3.429349 3.722525 16 H 3.166471 5.652516 2.148320 3.386908 3.813396 17 H 5.095980 6.088233 1.087700 2.159374 3.379427 18 H 6.091454 5.095213 2.159418 1.087697 2.153951 19 H 5.652731 3.171501 3.386847 2.148283 1.087457 20 H 4.293782 2.812113 3.851842 3.394186 2.160069 21 H 5.397244 4.356249 3.452251 2.950869 2.107362 22 H 2.807561 4.311138 3.395077 3.854082 3.339701 23 H 4.352545 5.408521 2.944573 3.444194 3.264888 11 12 13 14 15 11 C 0.000000 12 C 1.514600 0.000000 13 C 2.560412 1.558411 0.000000 14 H 3.714888 4.154207 3.618011 0.000000 15 H 2.545613 3.614399 4.153010 2.679367 0.000000 16 H 1.087461 2.219476 3.540891 4.469967 2.626817 17 H 2.154398 3.481728 3.999411 3.975204 3.032255 18 H 3.379538 3.998043 3.482692 3.033855 3.985398 19 H 3.813048 3.541125 2.219539 2.639150 4.478947 20 H 3.335341 2.210066 1.093528 3.735341 4.500842 21 H 3.270411 2.181847 1.097951 4.526559 5.155978 22 H 2.160435 1.093519 2.210033 4.508979 3.735292 23 H 2.106984 1.097913 2.181663 5.154083 4.520662 16 17 18 19 20 16 H 0.000000 17 H 2.477338 0.000000 18 H 4.271959 2.479483 0.000000 19 H 4.884816 4.271626 2.477014 0.000000 20 H 4.219326 4.933902 4.299415 2.502800 0.000000 21 H 4.218496 4.487714 3.803511 2.575156 1.743277 22 H 2.501915 4.300046 4.936494 4.224211 2.366860 23 H 2.576122 3.797419 4.478657 4.213742 2.907037 21 22 23 21 H 0.000000 22 H 2.902641 0.000000 23 H 2.280926 1.743574 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415351 -0.699575 -1.113515 2 6 0 0.412653 0.698323 -1.112895 3 6 0 1.485225 1.138763 -0.193311 4 8 0 2.036142 0.000963 0.407835 5 6 0 1.487727 -1.138370 -0.194281 6 8 0 1.874328 2.243364 0.077975 7 8 0 1.879858 -2.241932 0.076903 8 6 0 -2.332740 0.697502 -0.704407 9 6 0 -2.333066 -0.705965 -0.698554 10 6 0 -1.411201 -1.368568 0.105558 11 6 0 -1.409929 1.366025 0.094219 12 6 0 -1.037235 0.783241 1.441615 13 6 0 -1.033164 -0.775156 1.446663 14 1 0 0.126902 -1.340952 -1.933296 15 1 0 0.127173 1.338414 -1.934747 16 1 0 -1.284655 2.440870 -0.013419 17 1 0 -2.869616 1.232343 -1.484664 18 1 0 -2.870522 -1.247116 -1.474042 19 1 0 -1.284388 -2.443911 0.004964 20 1 0 -0.076369 -1.175779 1.792850 21 1 0 -1.778424 -1.136137 2.167620 22 1 0 -0.084886 1.191066 1.791609 23 1 0 -1.789569 1.144726 2.154870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958689 0.8575598 0.6605732 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1499597820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000110 -0.000672 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679309863 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012935 0.000002690 -0.000051962 2 6 0.000091856 0.000025440 0.000055326 3 6 -0.000030915 -0.000033835 -0.000026487 4 8 -0.000003765 0.000002383 -0.000002312 5 6 -0.000009942 -0.000003834 0.000000347 6 8 -0.000006411 0.000005128 0.000010770 7 8 -0.000000401 -0.000001339 -0.000009029 8 6 -0.000008603 0.000045158 -0.000004831 9 6 -0.000023736 0.000007012 0.000011020 10 6 -0.000005930 -0.000047170 0.000031979 11 6 -0.000031981 -0.000035752 -0.000031701 12 6 0.000005156 -0.000011051 -0.000044665 13 6 0.000005329 0.000032092 0.000031669 14 1 0.000005759 -0.000003871 -0.000020217 15 1 -0.000013332 0.000013563 0.000015669 16 1 -0.000001607 -0.000010072 -0.000012441 17 1 -0.000002622 0.000000018 -0.000001785 18 1 -0.000001205 0.000003909 0.000006401 19 1 0.000000479 0.000004391 0.000023488 20 1 0.000004728 -0.000007055 -0.000003981 21 1 -0.000011267 0.000003899 0.000001769 22 1 0.000023093 0.000027220 0.000015142 23 1 0.000002381 -0.000018925 0.000005828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091856 RMS 0.000022838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058626 RMS 0.000009208 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 21 22 23 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02034 0.00133 0.00224 0.00619 0.00762 Eigenvalues --- 0.00944 0.01209 0.01270 0.01302 0.01565 Eigenvalues --- 0.01806 0.01905 0.02195 0.02251 0.02552 Eigenvalues --- 0.02942 0.03257 0.03382 0.03794 0.03977 Eigenvalues --- 0.04382 0.04652 0.04768 0.04941 0.05122 Eigenvalues --- 0.05670 0.06279 0.07495 0.08228 0.08782 Eigenvalues --- 0.09444 0.09875 0.10737 0.11082 0.11260 Eigenvalues --- 0.12854 0.13537 0.15753 0.16775 0.18500 Eigenvalues --- 0.19203 0.21664 0.22746 0.23487 0.25932 Eigenvalues --- 0.26976 0.29972 0.30323 0.31214 0.32408 Eigenvalues --- 0.33151 0.33242 0.33785 0.34437 0.35058 Eigenvalues --- 0.35290 0.35774 0.36175 0.36514 0.37912 Eigenvalues --- 0.41677 0.92656 0.937571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.56907 0.39556 0.18828 -0.18705 -0.16071 D14 D15 D3 D68 D61 1 0.14867 0.14615 0.13189 -0.13088 0.12907 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06851 -0.06979 -0.00001 -0.02034 2 R2 0.01408 -0.00454 -0.00002 0.00133 3 R3 -0.28223 0.56907 -0.00003 0.00224 4 R4 0.00573 -0.00804 0.00003 0.00619 5 R5 0.00750 0.02570 0.00001 0.00762 6 R6 -0.27699 0.39556 0.00002 0.00944 7 R7 0.01134 -0.00646 0.00001 0.01209 8 R8 0.00191 -0.01633 0.00000 0.01270 9 R9 -0.00119 0.00048 0.00000 0.01302 10 R10 0.25046 0.00577 0.00000 0.01565 11 R11 0.00121 0.00419 0.00001 0.01806 12 R12 -0.00119 0.00104 0.00001 0.01905 13 R13 -0.05182 0.10845 0.00002 0.02195 14 R14 0.06172 -0.07994 0.00001 0.02251 15 R15 -0.00049 0.00033 -0.00002 0.02552 16 R16 0.05773 -0.09059 0.00001 0.02942 17 R17 -0.00049 -0.00094 -0.00001 0.03257 18 R18 0.04818 -0.01472 0.00001 0.03382 19 R19 0.00216 0.00138 0.00000 0.03794 20 R20 0.02241 -0.02834 0.00000 0.03977 21 R21 0.03331 0.18828 0.00001 0.04382 22 R22 0.00216 0.00119 -0.00001 0.04652 23 R23 0.00192 0.01106 0.00002 0.04768 24 R24 0.00509 -0.00315 0.00001 0.04941 25 R25 -0.00139 -0.00003 0.00002 0.05122 26 R26 0.00064 0.00250 0.00002 0.05670 27 R27 -0.00262 0.00285 0.00000 0.06279 28 A1 -0.00895 0.01263 0.00002 0.07495 29 A2 0.01549 -0.03819 0.00000 0.08228 30 A3 -0.06052 0.04314 -0.00004 0.08782 31 A4 0.01658 -0.01055 0.00003 0.09444 32 A5 -0.01962 0.03582 -0.00001 0.09875 33 A6 0.13007 -0.11695 0.00001 0.10737 34 A7 -0.01163 -0.00143 0.00000 0.11082 35 A8 -0.01115 0.01229 0.00002 0.11260 36 A9 -0.05560 0.01740 -0.00003 0.12854 37 A10 0.01567 -0.02741 -0.00001 0.13537 38 A11 -0.02132 0.04442 0.00000 0.15753 39 A12 0.15233 -0.09118 0.00002 0.16775 40 A13 0.00776 0.00549 -0.00001 0.18500 41 A14 -0.00560 -0.00334 0.00000 0.19203 42 A15 -0.01979 0.01359 0.00002 0.21664 43 A16 -0.00216 -0.00240 0.00002 0.22746 44 A17 0.00322 0.03235 -0.00001 0.23487 45 A18 0.01512 -0.04820 0.00001 0.25932 46 A19 0.01134 -0.01542 -0.00003 0.26976 47 A20 0.00326 0.00486 -0.00001 0.29972 48 A21 -0.00307 -0.00146 0.00001 0.30323 49 A22 -0.00020 -0.00345 -0.00001 0.31214 50 A23 -0.01454 0.02591 0.00001 0.32408 51 A24 0.02654 -0.02292 0.00001 0.33151 52 A25 0.00678 -0.00285 0.00000 0.33242 53 A26 -0.02095 0.00767 0.00000 0.33785 54 A27 0.01699 -0.01553 0.00000 0.34437 55 A28 0.00717 0.00768 -0.00001 0.35058 56 A29 0.04618 -0.03889 0.00000 0.35290 57 A30 0.09337 -0.08370 -0.00002 0.35774 58 A31 0.03309 -0.01362 -0.00001 0.36175 59 A32 -0.04796 0.03494 -0.00004 0.36514 60 A33 -0.01301 0.01641 0.00002 0.37912 61 A34 -0.01381 0.00773 0.00000 0.41677 62 A35 0.01903 -0.02560 0.00000 0.92656 63 A36 0.11177 -0.06145 0.00000 0.93757 64 A37 0.02959 -0.05052 0.000001000.00000 65 A38 -0.03901 0.02899 0.000001000.00000 66 A39 0.01016 -0.02296 0.000001000.00000 67 A40 -0.01636 -0.00806 0.000001000.00000 68 A41 0.11268 -0.07934 0.000001000.00000 69 A42 -0.01483 0.03900 0.000001000.00000 70 A43 0.03334 -0.03833 0.000001000.00000 71 A44 -0.01296 0.02044 0.000001000.00000 72 A45 -0.00215 0.01405 0.000001000.00000 73 A46 0.01065 -0.01904 0.000001000.00000 74 A47 -0.01259 -0.00201 0.000001000.00000 75 A48 0.01972 -0.00944 0.000001000.00000 76 A49 0.00010 -0.00741 0.000001000.00000 77 A50 -0.02727 0.02131 0.000001000.00000 78 A51 -0.02341 0.00783 0.000001000.00000 79 A52 0.04992 -0.01629 0.000001000.00000 80 A53 -0.00672 -0.00193 0.000001000.00000 81 A54 0.00700 -0.00898 0.000001000.00000 82 A55 0.00646 -0.00497 0.000001000.00000 83 A56 -0.15041 0.11023 0.000001000.00000 84 A57 -0.08455 0.06922 0.000001000.00000 85 D1 -0.00251 0.00240 0.000001000.00000 86 D2 -0.01081 0.02874 0.000001000.00000 87 D3 -0.17756 0.13189 0.000001000.00000 88 D4 0.01882 -0.01997 0.000001000.00000 89 D5 0.01053 0.00636 0.000001000.00000 90 D6 -0.15623 0.10952 0.000001000.00000 91 D7 0.17578 -0.18705 0.000001000.00000 92 D8 0.16748 -0.16071 0.000001000.00000 93 D9 0.00072 -0.05756 0.000001000.00000 94 D10 -0.00594 -0.02807 0.000001000.00000 95 D11 -0.00631 -0.03059 0.000001000.00000 96 D12 -0.02674 0.01396 0.000001000.00000 97 D13 -0.02711 0.01144 0.000001000.00000 98 D14 -0.18397 0.14867 0.000001000.00000 99 D15 -0.18434 0.14615 0.000001000.00000 100 D16 -0.00849 -0.00206 0.000001000.00000 101 D17 0.01236 -0.01304 0.000001000.00000 102 D18 -0.00555 0.00368 0.000001000.00000 103 D19 -0.00722 -0.00365 0.000001000.00000 104 D20 0.01363 -0.01463 0.000001000.00000 105 D21 -0.00428 0.00210 0.000001000.00000 106 D22 0.00035 0.00857 0.000001000.00000 107 D23 0.02120 -0.00241 0.000001000.00000 108 D24 0.00329 0.01432 0.000001000.00000 109 D25 0.01006 0.02346 0.000001000.00000 110 D26 0.01037 0.03698 0.000001000.00000 111 D27 0.01291 -0.01511 0.000001000.00000 112 D28 0.00068 0.02552 0.000001000.00000 113 D29 0.00100 0.03904 0.000001000.00000 114 D30 0.18289 -0.08675 0.000001000.00000 115 D31 0.18321 -0.07323 0.000001000.00000 116 D32 0.18574 -0.12532 0.000001000.00000 117 D33 -0.01898 0.00042 0.000001000.00000 118 D34 -0.03267 0.01208 0.000001000.00000 119 D35 -0.01194 0.02385 0.000001000.00000 120 D36 -0.00920 0.00914 0.000001000.00000 121 D37 -0.02289 0.02080 0.000001000.00000 122 D38 -0.00216 0.03257 0.000001000.00000 123 D39 -0.01981 -0.01472 0.000001000.00000 124 D40 -0.03350 -0.00306 0.000001000.00000 125 D41 -0.01277 0.00872 0.000001000.00000 126 D42 0.09014 -0.05183 0.000001000.00000 127 D43 -0.10270 0.07813 0.000001000.00000 128 D44 -0.01241 -0.04334 0.000001000.00000 129 D45 -0.01276 -0.05545 0.000001000.00000 130 D46 -0.03276 -0.01889 0.000001000.00000 131 D47 -0.01136 -0.01451 0.000001000.00000 132 D48 -0.02051 -0.01982 0.000001000.00000 133 D49 -0.01690 -0.02025 0.000001000.00000 134 D50 0.01122 0.04465 0.000001000.00000 135 D51 0.01161 0.04688 0.000001000.00000 136 D52 -0.06523 0.00153 0.000001000.00000 137 D53 -0.08038 0.00117 0.000001000.00000 138 D54 0.01839 0.00186 0.000001000.00000 139 D55 0.00324 0.00150 0.000001000.00000 140 D56 0.03053 0.04586 0.000001000.00000 141 D57 -0.10267 0.12645 0.000001000.00000 142 D58 0.02541 0.02642 0.000001000.00000 143 D59 0.07311 -0.03037 0.000001000.00000 144 D60 -0.05646 0.04848 0.000001000.00000 145 D61 -0.18966 0.12907 0.000001000.00000 146 D62 -0.06158 0.02904 0.000001000.00000 147 D63 -0.01388 -0.02775 0.000001000.00000 148 D64 0.06511 -0.01439 0.000001000.00000 149 D65 0.19138 -0.12782 0.000001000.00000 150 D66 0.00138 0.02149 0.000001000.00000 151 D67 0.08176 -0.01745 0.000001000.00000 152 D68 0.20803 -0.13088 0.000001000.00000 153 D69 0.01803 0.01842 0.000001000.00000 154 D70 -0.04205 0.02814 0.000001000.00000 155 D71 0.00681 0.00789 0.000001000.00000 156 D72 -0.01662 0.01881 0.000001000.00000 157 D73 -0.13991 0.11506 0.000001000.00000 158 D74 -0.09104 0.09481 0.000001000.00000 159 D75 -0.11447 0.10573 0.000001000.00000 160 D76 0.04296 -0.03097 0.000001000.00000 161 D77 0.09183 -0.05122 0.000001000.00000 162 D78 0.06840 -0.04030 0.000001000.00000 163 D79 0.05652 -0.06299 0.000001000.00000 164 D80 0.02791 -0.03854 0.000001000.00000 165 D81 0.03281 -0.05078 0.000001000.00000 166 D82 0.13558 -0.12222 0.000001000.00000 167 D83 0.10697 -0.09777 0.000001000.00000 168 D84 0.11187 -0.11002 0.000001000.00000 169 D85 0.06609 -0.05188 0.000001000.00000 170 D86 0.03748 -0.02742 0.000001000.00000 171 D87 0.04238 -0.03967 0.000001000.00000 172 D88 -0.03427 0.01737 0.000001000.00000 173 D89 -0.06288 0.04182 0.000001000.00000 174 D90 -0.05798 0.02957 0.000001000.00000 175 D91 -0.02588 -0.00429 0.000001000.00000 176 D92 -0.02623 -0.01414 0.000001000.00000 177 D93 -0.00201 -0.00653 0.000001000.00000 178 D94 -0.01652 0.00056 0.000001000.00000 179 D95 -0.07494 0.02640 0.000001000.00000 180 D96 -0.06666 0.01367 0.000001000.00000 181 D97 0.00674 -0.03288 0.000001000.00000 182 D98 -0.05168 -0.00705 0.000001000.00000 183 D99 -0.04339 -0.01978 0.000001000.00000 184 D100 0.00185 -0.01683 0.000001000.00000 185 D101 -0.05657 0.00901 0.000001000.00000 186 D102 -0.04828 -0.00372 0.000001000.00000 187 D103 0.07798 -0.03946 0.000001000.00000 188 D104 0.04943 -0.00297 0.000001000.00000 189 D105 0.06647 -0.01983 0.000001000.00000 RFO step: Lambda0=7.007644305D-09 Lambda=-9.44546807D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133191 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 -0.00001 0.00000 -0.00006 -0.00006 2.64159 R2 2.79496 -0.00001 0.00000 0.00012 0.00012 2.79508 R3 4.33814 -0.00006 0.00000 -0.00238 -0.00238 4.33576 R4 2.04109 0.00000 0.00000 -0.00001 -0.00001 2.04107 R5 2.79656 -0.00001 0.00000 -0.00033 -0.00033 2.79623 R6 4.31948 0.00003 0.00000 0.00330 0.00330 4.32278 R7 2.04113 0.00002 0.00000 0.00003 0.00003 2.04116 R8 2.64526 0.00000 0.00000 0.00017 0.00017 2.64543 R9 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R10 4.78362 -0.00001 0.00000 -0.00507 -0.00507 4.77855 R11 2.64655 0.00000 0.00000 -0.00015 -0.00015 2.64640 R12 2.27173 0.00000 0.00000 0.00000 0.00000 2.27173 R13 2.65219 -0.00002 0.00000 0.00005 0.00005 2.65225 R14 2.62958 0.00003 0.00000 -0.00008 -0.00008 2.62950 R15 2.05546 0.00000 0.00000 0.00001 0.00001 2.05547 R16 2.62901 0.00002 0.00000 0.00011 0.00011 2.62912 R17 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R18 2.86193 -0.00002 0.00000 0.00005 0.00005 2.86198 R19 2.05500 0.00000 0.00000 0.00000 0.00000 2.05499 R20 2.86218 0.00002 0.00000 -0.00021 -0.00021 2.86197 R21 4.81051 0.00003 0.00000 0.00328 0.00328 4.81380 R22 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R23 2.94497 -0.00001 0.00000 -0.00013 -0.00013 2.94484 R24 2.06645 0.00000 0.00000 0.00010 0.00011 2.06656 R25 2.07475 0.00000 0.00000 0.00001 0.00001 2.07477 R26 2.06647 0.00001 0.00000 0.00004 0.00004 2.06650 R27 2.07483 0.00000 0.00000 0.00001 0.00001 2.07483 A1 1.87318 -0.00001 0.00000 -0.00014 -0.00014 1.87305 A2 1.86465 0.00001 0.00000 0.00058 0.00058 1.86524 A3 2.20636 0.00001 0.00000 -0.00020 -0.00020 2.20617 A4 1.73189 0.00000 0.00000 0.00020 0.00020 1.73208 A5 2.08195 0.00000 0.00000 -0.00018 -0.00018 2.08177 A6 1.58831 -0.00001 0.00000 0.00020 0.00020 1.58851 A7 1.87182 0.00001 0.00000 0.00016 0.00016 1.87198 A8 1.86908 -0.00001 0.00000 -0.00065 -0.00065 1.86843 A9 2.20531 0.00000 0.00000 0.00022 0.00022 2.20553 A10 1.73433 0.00000 0.00000 -0.00120 -0.00120 1.73313 A11 2.08059 -0.00001 0.00000 0.00047 0.00047 2.08106 A12 1.58877 0.00000 0.00000 0.00015 0.00015 1.58892 A13 1.88619 -0.00001 0.00000 -0.00005 -0.00005 1.88613 A14 2.27613 0.00000 0.00000 0.00007 0.00007 2.27620 A15 1.61466 0.00001 0.00000 0.00082 0.00082 1.61548 A16 2.12066 0.00001 0.00000 -0.00002 -0.00002 2.12064 A17 1.49489 -0.00001 0.00000 -0.00242 -0.00242 1.49247 A18 1.57562 0.00001 0.00000 0.00111 0.00111 1.57673 A19 1.89917 0.00000 0.00000 -0.00005 -0.00005 1.89912 A20 1.88575 0.00000 0.00000 0.00000 0.00000 1.88576 A21 2.27714 0.00000 0.00000 -0.00013 -0.00013 2.27701 A22 2.12010 0.00000 0.00000 0.00013 0.00013 2.12022 A23 2.06938 -0.00001 0.00000 0.00007 0.00007 2.06945 A24 2.08816 0.00000 0.00000 -0.00003 -0.00003 2.08813 A25 2.09763 0.00001 0.00000 -0.00006 -0.00005 2.09758 A26 2.06978 0.00000 0.00000 -0.00014 -0.00015 2.06963 A27 2.08824 0.00000 0.00000 0.00001 0.00001 2.08825 A28 2.09735 0.00000 0.00000 0.00009 0.00009 2.09743 A29 1.65239 0.00001 0.00000 0.00076 0.00076 1.65314 A30 1.72891 0.00000 0.00000 0.00074 0.00074 1.72965 A31 1.71759 -0.00002 0.00000 -0.00043 -0.00043 1.71716 A32 2.08359 0.00001 0.00000 -0.00046 -0.00046 2.08313 A33 2.08838 0.00000 0.00000 0.00001 0.00001 2.08839 A34 2.02670 0.00000 0.00000 -0.00002 -0.00002 2.02667 A35 1.65626 0.00000 0.00000 -0.00065 -0.00065 1.65561 A36 1.73270 -0.00001 0.00000 -0.00090 -0.00090 1.73180 A37 1.71590 0.00001 0.00000 0.00018 0.00018 1.71608 A38 2.08162 0.00001 0.00000 0.00058 0.00058 2.08220 A39 1.50854 0.00000 0.00000 -0.00103 -0.00103 1.50751 A40 2.08799 0.00000 0.00000 0.00017 0.00017 2.08816 A41 2.16072 -0.00001 0.00000 -0.00110 -0.00110 2.15963 A42 2.02642 0.00000 0.00000 -0.00014 -0.00014 2.02627 A43 1.43263 0.00001 0.00000 0.00083 0.00083 1.43346 A44 1.96958 -0.00001 0.00000 0.00002 0.00002 1.96960 A45 1.93428 0.00000 0.00000 -0.00022 -0.00022 1.93406 A46 1.85733 0.00000 0.00000 0.00011 0.00011 1.85744 A47 1.94941 0.00000 0.00000 0.00023 0.00023 1.94964 A48 1.90597 0.00001 0.00000 -0.00001 -0.00001 1.90595 A49 1.84010 0.00000 0.00000 -0.00014 -0.00014 1.83996 A50 1.96959 0.00001 0.00000 0.00003 0.00003 1.96961 A51 1.93392 0.00000 0.00000 0.00023 0.00023 1.93415 A52 1.85794 0.00000 0.00000 -0.00021 -0.00021 1.85774 A53 1.94945 0.00000 0.00000 -0.00010 -0.00010 1.94935 A54 1.90618 -0.00001 0.00000 -0.00010 -0.00010 1.90608 A55 1.83959 0.00000 0.00000 0.00014 0.00014 1.83974 A56 1.11471 0.00000 0.00000 0.00016 0.00016 1.11486 A57 1.85616 0.00000 0.00000 0.00184 0.00184 1.85800 D1 0.00089 0.00000 0.00000 -0.00031 -0.00031 0.00059 D2 -1.84725 0.00000 0.00000 0.00125 0.00125 -1.84600 D3 2.61282 0.00001 0.00000 0.00148 0.00148 2.61430 D4 1.84503 0.00000 0.00000 0.00010 0.00010 1.84512 D5 -0.00312 0.00000 0.00000 0.00165 0.00165 -0.00146 D6 -1.82623 0.00001 0.00000 0.00188 0.00188 -1.82435 D7 -2.61884 -0.00001 0.00000 0.00076 0.00076 -2.61808 D8 1.81621 -0.00001 0.00000 0.00231 0.00231 1.81852 D9 -0.00691 0.00000 0.00000 0.00254 0.00254 -0.00437 D10 0.07368 0.00000 0.00000 0.00056 0.00056 0.07424 D11 -3.08931 0.00000 0.00000 0.00046 0.00046 -3.08886 D12 -1.86334 -0.00001 0.00000 -0.00011 -0.00011 -1.86344 D13 1.25686 -0.00001 0.00000 -0.00021 -0.00021 1.25665 D14 2.73733 0.00001 0.00000 -0.00042 -0.00042 2.73692 D15 -0.42566 0.00000 0.00000 -0.00052 -0.00052 -0.42618 D16 1.01798 0.00001 0.00000 -0.00141 -0.00141 1.01658 D17 -1.08975 -0.00001 0.00000 -0.00125 -0.00125 -1.09101 D18 3.12852 0.00000 0.00000 -0.00130 -0.00130 3.12722 D19 2.96176 0.00000 0.00000 -0.00131 -0.00131 2.96045 D20 0.85402 -0.00001 0.00000 -0.00116 -0.00115 0.85287 D21 -1.21089 0.00000 0.00000 -0.00121 -0.00121 -1.21209 D22 -1.22874 0.00000 0.00000 -0.00143 -0.00143 -1.23017 D23 2.94671 -0.00001 0.00000 -0.00128 -0.00128 2.94544 D24 0.88180 0.00000 0.00000 -0.00133 -0.00133 0.88047 D25 -0.07522 0.00000 0.00000 -0.00004 -0.00004 -0.07526 D26 3.08821 0.00000 0.00000 0.00008 0.00008 3.08829 D27 -1.58044 0.00002 0.00000 0.00224 0.00224 -1.57820 D28 1.86718 0.00000 0.00000 -0.00118 -0.00118 1.86600 D29 -1.25257 -0.00001 0.00000 -0.00106 -0.00106 -1.25363 D30 -2.73184 -0.00001 0.00000 -0.00159 -0.00159 -2.73343 D31 0.43159 -0.00001 0.00000 -0.00148 -0.00148 0.43012 D32 2.04612 0.00001 0.00000 0.00069 0.00069 2.04681 D33 -1.01252 0.00000 0.00000 -0.00147 -0.00147 -1.01398 D34 1.09484 0.00000 0.00000 -0.00120 -0.00120 1.09364 D35 -3.12321 0.00000 0.00000 -0.00153 -0.00153 -3.12474 D36 -2.95708 -0.00001 0.00000 -0.00097 -0.00097 -2.95805 D37 -0.84972 -0.00001 0.00000 -0.00071 -0.00071 -0.85043 D38 1.21542 -0.00001 0.00000 -0.00104 -0.00104 1.21438 D39 1.23443 0.00000 0.00000 -0.00134 -0.00134 1.23309 D40 -2.94140 0.00000 0.00000 -0.00108 -0.00108 -2.94248 D41 -0.87626 0.00000 0.00000 -0.00141 -0.00141 -0.87767 D42 1.95865 -0.00001 0.00000 -0.00064 -0.00064 1.95800 D43 -1.76869 0.00001 0.00000 0.00124 0.00124 -1.76745 D44 0.12261 -0.00001 0.00000 0.00040 0.00040 0.12301 D45 -3.03848 0.00000 0.00000 0.00030 0.00029 -3.03819 D46 1.71486 0.00000 0.00000 0.00048 0.00047 1.71533 D47 0.10425 -0.00001 0.00000 -0.00215 -0.00215 0.10209 D48 -1.77969 0.00000 0.00000 -0.00199 -0.00199 -1.78168 D49 2.38149 -0.00001 0.00000 -0.00198 -0.00198 2.37951 D50 -0.12204 0.00000 0.00000 -0.00059 -0.00059 -0.12263 D51 3.03864 0.00000 0.00000 -0.00049 -0.00049 3.03815 D52 0.00030 0.00000 0.00000 0.00017 0.00017 0.00047 D53 -2.89057 0.00000 0.00000 0.00037 0.00037 -2.89020 D54 2.89041 0.00000 0.00000 0.00009 0.00009 2.89050 D55 -0.00046 0.00000 0.00000 0.00029 0.00029 -0.00017 D56 1.18345 -0.00001 0.00000 -0.00050 -0.00050 1.18295 D57 -0.62300 0.00000 0.00000 0.00081 0.00082 -0.62218 D58 1.59632 -0.00001 0.00000 -0.00097 -0.00097 1.59535 D59 2.97165 0.00000 0.00000 -0.00064 -0.00064 2.97101 D60 -1.70526 -0.00001 0.00000 -0.00042 -0.00042 -1.70568 D61 2.77148 0.00001 0.00000 0.00089 0.00089 2.77237 D62 -1.29239 -0.00001 0.00000 -0.00089 -0.00089 -1.29328 D63 0.08294 0.00000 0.00000 -0.00056 -0.00056 0.08238 D64 -1.18068 -0.00001 0.00000 -0.00054 -0.00054 -1.18123 D65 0.61946 0.00000 0.00000 0.00068 0.00067 0.62013 D66 -2.96861 0.00000 0.00000 -0.00050 -0.00050 -2.96911 D67 1.70884 -0.00001 0.00000 -0.00076 -0.00076 1.70809 D68 -2.77420 0.00000 0.00000 0.00046 0.00046 -2.77374 D69 -0.07908 0.00000 0.00000 -0.00071 -0.00071 -0.07979 D70 1.17340 0.00002 0.00000 -0.00150 -0.00150 1.17190 D71 -1.02750 0.00001 0.00000 -0.00157 -0.00157 -1.02908 D72 -3.01904 0.00001 0.00000 -0.00174 -0.00174 -3.02078 D73 -0.58294 0.00000 0.00000 -0.00272 -0.00272 -0.58566 D74 -2.78384 0.00000 0.00000 -0.00279 -0.00279 -2.78663 D75 1.50781 0.00000 0.00000 -0.00296 -0.00296 1.50485 D76 2.98980 0.00000 0.00000 -0.00160 -0.00160 2.98820 D77 0.78890 -0.00001 0.00000 -0.00167 -0.00167 0.78723 D78 -1.20264 -0.00001 0.00000 -0.00184 -0.00184 -1.20448 D79 -1.16972 0.00001 0.00000 -0.00166 -0.00166 -1.17138 D80 1.03142 0.00000 0.00000 -0.00152 -0.00152 1.02990 D81 3.02339 0.00000 0.00000 -0.00173 -0.00173 3.02166 D82 0.59294 0.00000 0.00000 -0.00282 -0.00282 0.59012 D83 2.79408 -0.00001 0.00000 -0.00267 -0.00267 2.79140 D84 -1.49714 -0.00001 0.00000 -0.00288 -0.00288 -1.50002 D85 -1.27141 0.00001 0.00000 -0.00098 -0.00098 -1.27239 D86 0.92972 0.00000 0.00000 -0.00084 -0.00084 0.92889 D87 2.92169 0.00000 0.00000 -0.00105 -0.00105 2.92065 D88 -2.98617 0.00000 0.00000 -0.00134 -0.00134 -2.98750 D89 -0.78503 -0.00001 0.00000 -0.00119 -0.00119 -0.78622 D90 1.20694 -0.00001 0.00000 -0.00140 -0.00140 1.20554 D91 -1.91203 0.00000 0.00000 -0.00099 -0.00099 -1.91302 D92 0.23843 0.00000 0.00000 -0.00143 -0.00143 0.23700 D93 2.26652 0.00000 0.00000 -0.00124 -0.00124 2.26528 D94 -0.00628 0.00000 0.00000 0.00356 0.00356 -0.00272 D95 2.18627 0.00000 0.00000 0.00381 0.00381 2.19008 D96 -2.06901 0.00000 0.00000 0.00387 0.00387 -2.06515 D97 -2.19928 0.00001 0.00000 0.00366 0.00366 -2.19562 D98 -0.00673 0.00001 0.00000 0.00391 0.00391 -0.00282 D99 2.02117 0.00001 0.00000 0.00396 0.00396 2.02514 D100 2.05553 0.00001 0.00000 0.00370 0.00370 2.05924 D101 -2.03510 0.00001 0.00000 0.00395 0.00395 -2.03115 D102 -0.00720 0.00001 0.00000 0.00401 0.00401 -0.00319 D103 -0.78083 0.00000 0.00000 0.00100 0.00100 -0.77983 D104 1.43150 -0.00001 0.00000 0.00102 0.00102 1.43252 D105 -2.78361 0.00000 0.00000 0.00105 0.00105 -2.78257 Item Value Threshold Converged? Maximum Force 0.000059 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.005425 0.000060 NO RMS Displacement 0.001332 0.000040 NO Predicted change in Energy=-4.688015D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627357 0.783114 0.178531 2 6 0 -1.626792 -0.101724 0.593537 3 6 0 -0.954475 -1.328991 1.074504 4 8 0 0.419421 -1.189843 0.844782 5 6 0 0.672817 0.112784 0.397439 6 8 0 -1.411518 -2.326995 1.564652 7 8 0 1.794341 0.512404 0.231179 8 6 0 -2.987501 0.308880 -1.791428 9 6 0 -1.983864 1.195218 -2.212084 10 6 0 -0.656000 0.791338 -2.115662 11 6 0 -2.611233 -0.935560 -1.295465 12 6 0 -1.416542 -1.643809 -1.899435 13 6 0 -0.301398 -0.659814 -2.364881 14 1 0 -0.676045 1.861847 0.202143 15 1 0 -2.590494 0.166172 1.001218 16 1 0 -3.353507 -1.571354 -0.818634 17 1 0 -3.999140 0.676707 -1.635243 18 1 0 -2.226065 2.242462 -2.378544 19 1 0 0.139573 1.513891 -2.281609 20 1 0 0.666357 -0.905549 -1.918889 21 1 0 -0.157847 -0.762938 -3.448516 22 1 0 -1.026894 -2.401791 -1.214204 23 1 0 -1.792214 -2.200745 -2.767835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397869 0.000000 3 C 2.317490 1.479704 0.000000 4 O 2.330706 2.331118 1.399901 0.000000 5 C 1.479092 2.317901 2.277106 1.400415 0.000000 6 O 3.494141 2.437465 1.202142 2.272370 3.414581 7 O 2.437351 3.494654 3.414370 2.272567 1.202146 8 C 3.110613 2.776362 3.876774 4.561018 4.269370 9 C 2.779385 3.111442 4.270004 4.561658 3.878045 10 C 2.294387 3.013264 3.842140 3.721000 2.922648 11 C 3.010360 2.287517 2.918285 3.718895 3.840564 12 C 3.291005 2.938901 3.026042 3.332803 3.567446 13 C 2.942318 3.289433 3.564222 3.332034 3.029260 14 H 1.080090 2.216466 3.319636 3.305426 2.217384 15 H 2.216154 1.080136 2.217531 3.304971 3.319126 16 H 3.737614 2.671252 3.065627 4.140953 4.530612 17 H 3.830146 3.346857 4.542635 5.399834 5.126108 18 H 3.350254 3.832441 5.127939 5.400847 4.543691 19 H 2.678527 3.741220 4.532374 4.142803 3.069976 20 H 2.987381 3.495275 3.430276 2.789207 2.530301 21 H 3.970666 4.351229 4.627390 4.352918 4.030913 22 H 3.498994 2.986321 2.528701 2.792860 3.436496 23 H 4.352169 3.966368 4.028067 4.354796 4.631172 6 7 8 9 10 6 O 0.000000 7 O 4.485295 0.000000 8 C 4.549157 5.195996 0.000000 9 C 5.195893 4.550891 1.403508 0.000000 10 C 4.882574 3.404356 2.402871 1.391272 0.000000 11 C 3.399364 4.882246 1.391470 2.402915 2.734564 12 C 3.530817 4.415716 2.508499 2.911988 2.560297 13 C 4.410566 3.536347 2.912450 2.509020 1.514495 14 H 4.465843 2.815075 3.424742 2.825469 2.553157 15 H 2.814840 4.465380 2.824332 3.428155 3.721296 16 H 3.165812 5.651947 2.148387 3.386967 3.813285 17 H 5.094835 6.088920 1.087705 2.159383 3.379427 18 H 6.090339 5.095824 2.159452 1.087700 2.154060 19 H 5.652612 3.171016 3.386875 2.148342 1.087455 20 H 4.298038 2.811714 3.852501 3.394534 2.160272 21 H 5.399057 4.356340 3.449881 2.949149 2.107233 22 H 2.806345 4.305931 3.394835 3.853574 3.338602 23 H 4.351012 5.405427 2.946235 3.446470 3.266324 11 12 13 14 15 11 C 0.000000 12 C 1.514491 0.000000 13 C 2.560278 1.558342 0.000000 14 H 3.716621 4.153865 3.617838 0.000000 15 H 2.547351 3.614967 4.153653 2.679356 0.000000 16 H 1.087461 2.219282 3.540784 4.471874 2.629268 17 H 2.154330 3.482011 3.998994 3.977876 3.032467 18 H 3.379533 3.998497 3.482490 3.034366 3.983288 19 H 3.813034 3.540992 2.219546 2.637297 4.477340 20 H 3.336488 2.209949 1.093547 3.736215 4.503630 21 H 3.268720 2.181719 1.097955 4.526073 5.155691 22 H 2.160224 1.093575 2.210178 4.506412 3.734619 23 H 2.106979 1.097918 2.181598 5.154732 4.521649 16 17 18 19 20 16 H 0.000000 17 H 2.477392 0.000000 18 H 4.271960 2.479492 0.000000 19 H 4.884736 4.271722 2.477188 0.000000 20 H 4.220564 4.934658 4.299694 2.502551 0.000000 21 H 4.216878 4.485094 3.801947 2.575671 1.743390 22 H 2.501845 4.299845 4.935868 4.222863 2.366943 23 H 2.575491 3.799081 4.481280 4.215061 2.905652 21 22 23 21 H 0.000000 22 H 2.904003 0.000000 23 H 2.280739 1.743531 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415079 -0.699415 -1.113821 2 6 0 0.413163 0.698453 -1.113437 3 6 0 1.485334 1.138624 -0.193534 4 8 0 2.035399 0.000636 0.408245 5 6 0 1.487114 -1.138481 -0.194215 6 8 0 1.874793 2.243101 0.077755 7 8 0 1.878856 -2.242192 0.076922 8 6 0 -2.332668 0.699476 -0.702838 9 6 0 -2.333248 -0.704028 -0.699501 10 6 0 -1.411263 -1.368090 0.103372 11 6 0 -1.409538 1.366465 0.096628 12 6 0 -1.035156 0.781444 1.442463 13 6 0 -1.034054 -0.776894 1.445719 14 1 0 0.127268 -1.340591 -1.933974 15 1 0 0.127036 1.338764 -1.934916 16 1 0 -1.283600 2.441387 -0.009460 17 1 0 -2.869652 1.235784 -1.482021 18 1 0 -2.870769 -1.243700 -1.475977 19 1 0 -1.284869 -2.443338 0.001266 20 1 0 -0.078559 -1.179640 1.793093 21 1 0 -1.781296 -1.137189 2.164971 22 1 0 -0.081300 1.187300 1.790809 23 1 0 -1.785203 1.143535 2.157826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958402 0.8577366 0.6606945 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1806027810 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000336 -0.000040 0.000176 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310431 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034636 0.000008711 -0.000029555 2 6 0.000100485 0.000030149 0.000053688 3 6 -0.000051875 -0.000024777 -0.000005488 4 8 0.000009338 0.000007464 0.000033797 5 6 0.000007433 -0.000021865 -0.000023294 6 8 0.000007053 -0.000012381 0.000016347 7 8 -0.000004272 -0.000006915 -0.000004212 8 6 -0.000003962 0.000024522 0.000014016 9 6 0.000024736 -0.000004359 0.000037728 10 6 -0.000021986 -0.000018596 -0.000013953 11 6 -0.000063585 -0.000005289 -0.000027943 12 6 -0.000007561 -0.000058776 -0.000039266 13 6 0.000035448 0.000023141 0.000022945 14 1 0.000002403 0.000010742 -0.000029528 15 1 0.000004179 -0.000001435 0.000006926 16 1 -0.000012448 0.000006980 -0.000004377 17 1 -0.000001360 -0.000006844 -0.000004023 18 1 -0.000001698 0.000000414 0.000003290 19 1 -0.000002613 0.000006505 0.000012843 20 1 -0.000008666 0.000011885 0.000002113 21 1 0.000002155 0.000005687 0.000007892 22 1 0.000019903 0.000043950 -0.000035343 23 1 0.000001530 -0.000018915 0.000005396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100485 RMS 0.000025329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044471 RMS 0.000010044 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 21 22 23 24 25 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02028 0.00116 0.00199 0.00472 0.00758 Eigenvalues --- 0.00945 0.01213 0.01278 0.01302 0.01566 Eigenvalues --- 0.01809 0.01886 0.02181 0.02244 0.02517 Eigenvalues --- 0.02944 0.03246 0.03379 0.03793 0.03975 Eigenvalues --- 0.04372 0.04644 0.04730 0.04935 0.05095 Eigenvalues --- 0.05624 0.06272 0.07489 0.08227 0.08752 Eigenvalues --- 0.09417 0.09874 0.10729 0.11082 0.11247 Eigenvalues --- 0.12822 0.13534 0.15751 0.16761 0.18504 Eigenvalues --- 0.19191 0.21650 0.22737 0.23490 0.25927 Eigenvalues --- 0.26983 0.29984 0.30322 0.31214 0.32408 Eigenvalues --- 0.33150 0.33243 0.33770 0.34438 0.35058 Eigenvalues --- 0.35290 0.35771 0.36174 0.36500 0.37904 Eigenvalues --- 0.41659 0.92655 0.937561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.55309 0.41271 0.20420 -0.18379 -0.14899 D14 D15 D3 D61 D68 1 0.14637 0.14385 0.13932 0.13091 -0.13022 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06846 -0.07022 0.00002 -0.02028 2 R2 0.01404 -0.00347 -0.00001 0.00116 3 R3 -0.28150 0.55309 -0.00001 0.00199 4 R4 0.00573 -0.00783 -0.00003 0.00472 5 R5 0.00756 0.02381 -0.00001 0.00758 6 R6 -0.27695 0.41271 0.00001 0.00945 7 R7 0.01136 -0.00669 0.00001 0.01213 8 R8 0.00187 -0.01497 -0.00001 0.01278 9 R9 -0.00119 0.00051 0.00000 0.01302 10 R10 0.25139 0.00675 -0.00001 0.01566 11 R11 0.00123 0.00297 0.00001 0.01809 12 R12 -0.00119 0.00106 0.00001 0.01886 13 R13 -0.05181 0.10888 0.00001 0.02181 14 R14 0.06167 -0.08055 0.00003 0.02244 15 R15 -0.00049 0.00036 -0.00001 0.02517 16 R16 0.05767 -0.09004 0.00000 0.02944 17 R17 -0.00049 -0.00093 -0.00002 0.03246 18 R18 0.04819 -0.01415 0.00002 0.03379 19 R19 0.00216 0.00134 0.00002 0.03793 20 R20 0.02238 -0.02923 -0.00001 0.03975 21 R21 0.03328 0.20420 0.00001 0.04372 22 R22 0.00215 0.00115 -0.00001 0.04644 23 R23 0.00194 0.01149 0.00002 0.04730 24 R24 0.00504 -0.00276 0.00001 0.04935 25 R25 -0.00139 0.00000 0.00001 0.05095 26 R26 0.00063 0.00236 0.00002 0.05624 27 R27 -0.00262 0.00277 0.00000 0.06272 28 A1 -0.00895 0.01185 0.00002 0.07489 29 A2 0.01539 -0.03530 0.00002 0.08227 30 A3 -0.06056 0.04228 -0.00004 0.08752 31 A4 0.01645 -0.00989 0.00002 0.09417 32 A5 -0.01964 0.03464 -0.00001 0.09874 33 A6 0.13008 -0.11493 0.00003 0.10729 34 A7 -0.01161 -0.00042 0.00000 0.11082 35 A8 -0.01110 0.00965 0.00001 0.11247 36 A9 -0.05549 0.01713 -0.00004 0.12822 37 A10 0.01569 -0.03435 -0.00001 0.13534 38 A11 -0.02119 0.04822 0.00000 0.15751 39 A12 0.15230 -0.09093 0.00003 0.16761 40 A13 0.00773 0.00518 0.00003 0.18504 41 A14 -0.00558 -0.00217 0.00000 0.19191 42 A15 -0.01971 0.01846 0.00004 0.21650 43 A16 -0.00216 -0.00329 0.00004 0.22737 44 A17 0.00340 0.02546 0.00001 0.23490 45 A18 0.01493 -0.04812 0.00002 0.25927 46 A19 0.01134 -0.01552 0.00001 0.26983 47 A20 0.00329 0.00489 0.00002 0.29984 48 A21 -0.00305 -0.00209 0.00000 0.30322 49 A22 -0.00024 -0.00285 -0.00001 0.31214 50 A23 -0.01455 0.02610 0.00003 0.32408 51 A24 0.02653 -0.02323 0.00000 0.33150 52 A25 0.00679 -0.00258 -0.00001 0.33243 53 A26 -0.02092 0.00768 0.00000 0.33770 54 A27 0.01697 -0.01596 0.00002 0.34438 55 A28 0.00714 0.00757 0.00000 0.35058 56 A29 0.04606 -0.03399 0.00000 0.35290 57 A30 0.09331 -0.08257 -0.00001 0.35771 58 A31 0.03308 -0.01674 -0.00001 0.36174 59 A32 -0.04798 0.03370 -0.00002 0.36500 60 A33 -0.01306 0.01629 -0.00001 0.37904 61 A34 -0.01385 0.00792 -0.00001 0.41659 62 A35 0.01901 -0.02954 0.00002 0.92655 63 A36 0.11194 -0.06313 0.00001 0.93756 64 A37 0.02949 -0.05026 0.000001000.00000 65 A38 -0.03893 0.02935 0.000001000.00000 66 A39 0.01024 -0.02889 0.000001000.00000 67 A40 -0.01630 -0.00629 0.000001000.00000 68 A41 0.11282 -0.08175 0.000001000.00000 69 A42 -0.01475 0.03905 0.000001000.00000 70 A43 0.03316 -0.03443 0.000001000.00000 71 A44 -0.01291 0.02104 0.000001000.00000 72 A45 -0.00218 0.01313 0.000001000.00000 73 A46 0.01063 -0.01965 0.000001000.00000 74 A47 -0.01260 -0.00024 0.000001000.00000 75 A48 0.01970 -0.01055 0.000001000.00000 76 A49 0.00012 -0.00732 0.000001000.00000 77 A50 -0.02730 0.02092 0.000001000.00000 78 A51 -0.02346 0.00820 0.000001000.00000 79 A52 0.05001 -0.01639 0.000001000.00000 80 A53 -0.00669 -0.00159 0.000001000.00000 81 A54 0.00701 -0.00948 0.000001000.00000 82 A55 0.00642 -0.00469 0.000001000.00000 83 A56 -0.15037 0.11155 0.000001000.00000 84 A57 -0.08489 0.06761 0.000001000.00000 85 D1 -0.00246 -0.00066 0.000001000.00000 86 D2 -0.01082 0.03414 0.000001000.00000 87 D3 -0.17765 0.13932 0.000001000.00000 88 D4 0.01870 -0.02143 0.000001000.00000 89 D5 0.01034 0.01337 0.000001000.00000 90 D6 -0.15650 0.11855 0.000001000.00000 91 D7 0.17553 -0.18379 0.000001000.00000 92 D8 0.16717 -0.14899 0.000001000.00000 93 D9 0.00033 -0.04381 0.000001000.00000 94 D10 -0.00600 -0.02469 0.000001000.00000 95 D11 -0.00636 -0.02721 0.000001000.00000 96 D12 -0.02664 0.01416 0.000001000.00000 97 D13 -0.02699 0.01164 0.000001000.00000 98 D14 -0.18379 0.14637 0.000001000.00000 99 D15 -0.18414 0.14385 0.000001000.00000 100 D16 -0.00824 -0.00901 0.000001000.00000 101 D17 0.01250 -0.01994 0.000001000.00000 102 D18 -0.00536 -0.00289 0.000001000.00000 103 D19 -0.00704 -0.01036 0.000001000.00000 104 D20 0.01370 -0.02129 0.000001000.00000 105 D21 -0.00416 -0.00423 0.000001000.00000 106 D22 0.00055 0.00110 0.000001000.00000 107 D23 0.02129 -0.00983 0.000001000.00000 108 D24 0.00343 0.00722 0.000001000.00000 109 D25 0.01003 0.02527 0.000001000.00000 110 D26 0.01033 0.04013 0.000001000.00000 111 D27 0.01267 -0.00760 0.000001000.00000 112 D28 0.00073 0.02202 0.000001000.00000 113 D29 0.00103 0.03688 0.000001000.00000 114 D30 0.18299 -0.09321 0.000001000.00000 115 D31 0.18328 -0.07835 0.000001000.00000 116 D32 0.18562 -0.12609 0.000001000.00000 117 D33 -0.01877 -0.00590 0.000001000.00000 118 D34 -0.03249 0.00496 0.000001000.00000 119 D35 -0.01173 0.01650 0.000001000.00000 120 D36 -0.00904 0.00523 0.000001000.00000 121 D37 -0.02276 0.01609 0.000001000.00000 122 D38 -0.00200 0.02762 0.000001000.00000 123 D39 -0.01958 -0.02188 0.000001000.00000 124 D40 -0.03330 -0.01102 0.000001000.00000 125 D41 -0.01255 0.00051 0.000001000.00000 126 D42 0.09025 -0.05513 0.000001000.00000 127 D43 -0.10281 0.08557 0.000001000.00000 128 D44 -0.01242 -0.04302 0.000001000.00000 129 D45 -0.01275 -0.05629 0.000001000.00000 130 D46 -0.03265 -0.01567 0.000001000.00000 131 D47 -0.01111 -0.01722 0.000001000.00000 132 D48 -0.02029 -0.02171 0.000001000.00000 133 D49 -0.01665 -0.02162 0.000001000.00000 134 D50 0.01126 0.04244 0.000001000.00000 135 D51 0.01163 0.04469 0.000001000.00000 136 D52 -0.06539 -0.00112 0.000001000.00000 137 D53 -0.08042 0.00089 0.000001000.00000 138 D54 0.01822 -0.00015 0.000001000.00000 139 D55 0.00319 0.00186 0.000001000.00000 140 D56 0.03075 0.04398 0.000001000.00000 141 D57 -0.10272 0.12885 0.000001000.00000 142 D58 0.02566 0.02214 0.000001000.00000 143 D59 0.07321 -0.03394 0.000001000.00000 144 D60 -0.05622 0.04603 0.000001000.00000 145 D61 -0.18969 0.13091 0.000001000.00000 146 D62 -0.06131 0.02420 0.000001000.00000 147 D63 -0.01376 -0.03188 0.000001000.00000 148 D64 0.06519 -0.01532 0.000001000.00000 149 D65 0.19125 -0.12472 0.000001000.00000 150 D66 0.00154 0.02127 0.000001000.00000 151 D67 0.08173 -0.02082 0.000001000.00000 152 D68 0.20778 -0.13022 0.000001000.00000 153 D69 0.01808 0.01577 0.000001000.00000 154 D70 -0.04186 0.03110 0.000001000.00000 155 D71 0.00706 0.01039 0.000001000.00000 156 D72 -0.01637 0.02087 0.000001000.00000 157 D73 -0.13946 0.11184 0.000001000.00000 158 D74 -0.09054 0.09113 0.000001000.00000 159 D75 -0.11397 0.10161 0.000001000.00000 160 D76 0.04312 -0.03092 0.000001000.00000 161 D77 0.09204 -0.05163 0.000001000.00000 162 D78 0.06861 -0.04115 0.000001000.00000 163 D79 0.05669 -0.05994 0.000001000.00000 164 D80 0.02808 -0.03340 0.000001000.00000 165 D81 0.03298 -0.04632 0.000001000.00000 166 D82 0.13593 -0.12480 0.000001000.00000 167 D83 0.10732 -0.09826 0.000001000.00000 168 D84 0.11223 -0.11118 0.000001000.00000 169 D85 0.06620 -0.04441 0.000001000.00000 170 D86 0.03759 -0.01786 0.000001000.00000 171 D87 0.04249 -0.03079 0.000001000.00000 172 D88 -0.03404 0.02101 0.000001000.00000 173 D89 -0.06265 0.04755 0.000001000.00000 174 D90 -0.05774 0.03463 0.000001000.00000 175 D91 -0.02566 -0.00938 0.000001000.00000 176 D92 -0.02605 -0.02390 0.000001000.00000 177 D93 -0.00183 -0.01403 0.000001000.00000 178 D94 -0.01704 0.00364 0.000001000.00000 179 D95 -0.07554 0.02994 0.000001000.00000 180 D96 -0.06727 0.01744 0.000001000.00000 181 D97 0.00624 -0.03047 0.000001000.00000 182 D98 -0.05226 -0.00417 0.000001000.00000 183 D99 -0.04399 -0.01667 0.000001000.00000 184 D100 0.00133 -0.01488 0.000001000.00000 185 D101 -0.05717 0.01142 0.000001000.00000 186 D102 -0.04890 -0.00108 0.000001000.00000 187 D103 0.07785 -0.04263 0.000001000.00000 188 D104 0.04932 -0.00470 0.000001000.00000 189 D105 0.06636 -0.02190 0.000001000.00000 RFO step: Lambda0=1.338403877D-08 Lambda=-6.05687835D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098803 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64159 -0.00001 0.00000 -0.00004 -0.00004 2.64155 R2 2.79508 0.00001 0.00000 0.00036 0.00036 2.79544 R3 4.33576 -0.00004 0.00000 -0.00398 -0.00398 4.33178 R4 2.04107 0.00001 0.00000 0.00006 0.00006 2.04114 R5 2.79623 0.00000 0.00000 -0.00026 -0.00026 2.79598 R6 4.32278 0.00003 0.00000 0.00335 0.00335 4.32613 R7 2.04116 0.00000 0.00000 -0.00004 -0.00004 2.04112 R8 2.64543 0.00000 0.00000 0.00040 0.00040 2.64583 R9 2.27172 0.00001 0.00000 0.00000 0.00000 2.27172 R10 4.77855 0.00002 0.00000 -0.00121 -0.00121 4.77734 R11 2.64640 0.00000 0.00000 -0.00034 -0.00034 2.64606 R12 2.27173 -0.00001 0.00000 0.00000 0.00000 2.27173 R13 2.65225 0.00000 0.00000 -0.00010 -0.00010 2.65215 R14 2.62950 0.00000 0.00000 -0.00011 -0.00011 2.62939 R15 2.05547 0.00000 0.00000 -0.00001 -0.00001 2.05546 R16 2.62912 -0.00001 0.00000 0.00009 0.00009 2.62921 R17 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R18 2.86198 -0.00002 0.00000 0.00008 0.00008 2.86206 R19 2.05499 0.00000 0.00000 0.00001 0.00001 2.05500 R20 2.86197 0.00004 0.00000 0.00014 0.00014 2.86212 R21 4.81380 0.00002 0.00000 0.00284 0.00284 4.81664 R22 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R23 2.94484 0.00002 0.00000 0.00014 0.00014 2.94498 R24 2.06656 -0.00003 0.00000 -0.00006 -0.00006 2.06649 R25 2.07477 0.00000 0.00000 0.00001 0.00001 2.07478 R26 2.06650 -0.00001 0.00000 -0.00005 -0.00005 2.06646 R27 2.07483 -0.00001 0.00000 -0.00004 -0.00004 2.07480 A1 1.87305 -0.00001 0.00000 -0.00028 -0.00028 1.87277 A2 1.86524 0.00001 0.00000 0.00088 0.00088 1.86611 A3 2.20617 0.00001 0.00000 -0.00026 -0.00027 2.20590 A4 1.73208 0.00000 0.00000 0.00059 0.00059 1.73267 A5 2.08177 0.00001 0.00000 -0.00047 -0.00047 2.08130 A6 1.58851 -0.00002 0.00000 0.00046 0.00046 1.58898 A7 1.87198 0.00002 0.00000 0.00038 0.00038 1.87236 A8 1.86843 -0.00001 0.00000 -0.00084 -0.00084 1.86760 A9 2.20553 0.00000 0.00000 0.00017 0.00017 2.20570 A10 1.73313 0.00000 0.00000 -0.00050 -0.00050 1.73263 A11 2.08106 -0.00001 0.00000 0.00019 0.00019 2.08125 A12 1.58892 0.00000 0.00000 -0.00010 -0.00010 1.58882 A13 1.88613 -0.00001 0.00000 -0.00023 -0.00023 1.88590 A14 2.27620 0.00002 0.00000 0.00042 0.00042 2.27662 A15 1.61548 -0.00001 0.00000 0.00007 0.00007 1.61555 A16 2.12064 -0.00001 0.00000 -0.00018 -0.00018 2.12046 A17 1.49247 -0.00001 0.00000 -0.00122 -0.00122 1.49125 A18 1.57673 0.00002 0.00000 0.00101 0.00101 1.57774 A19 1.89912 0.00000 0.00000 0.00013 0.00013 1.89926 A20 1.88576 0.00000 0.00000 0.00008 0.00008 1.88584 A21 2.27701 0.00000 0.00000 -0.00021 -0.00021 2.27680 A22 2.12022 0.00000 0.00000 0.00014 0.00014 2.12036 A23 2.06945 -0.00001 0.00000 0.00007 0.00007 2.06953 A24 2.08813 0.00001 0.00000 0.00008 0.00008 2.08821 A25 2.09758 0.00000 0.00000 -0.00008 -0.00008 2.09750 A26 2.06963 0.00001 0.00000 -0.00005 -0.00005 2.06958 A27 2.08825 -0.00001 0.00000 -0.00002 -0.00002 2.08822 A28 2.09743 0.00000 0.00000 0.00007 0.00007 2.09750 A29 1.65314 0.00000 0.00000 0.00091 0.00091 1.65405 A30 1.72965 0.00000 0.00000 0.00058 0.00058 1.73023 A31 1.71716 -0.00001 0.00000 -0.00038 -0.00038 1.71678 A32 2.08313 0.00001 0.00000 -0.00030 -0.00030 2.08284 A33 2.08839 0.00000 0.00000 -0.00011 -0.00011 2.08828 A34 2.02667 0.00000 0.00000 -0.00008 -0.00008 2.02659 A35 1.65561 0.00000 0.00000 -0.00069 -0.00069 1.65492 A36 1.73180 -0.00001 0.00000 -0.00079 -0.00079 1.73100 A37 1.71608 0.00001 0.00000 0.00022 0.00022 1.71630 A38 2.08220 0.00000 0.00000 0.00036 0.00036 2.08256 A39 1.50751 0.00000 0.00000 -0.00099 -0.00099 1.50652 A40 2.08816 0.00000 0.00000 0.00008 0.00008 2.08824 A41 2.15963 -0.00001 0.00000 -0.00096 -0.00096 2.15867 A42 2.02627 0.00000 0.00000 0.00012 0.00012 2.02639 A43 1.43346 0.00001 0.00000 0.00075 0.00075 1.43421 A44 1.96960 -0.00001 0.00000 -0.00003 -0.00003 1.96957 A45 1.93406 0.00000 0.00000 -0.00016 -0.00016 1.93390 A46 1.85744 0.00001 0.00000 0.00019 0.00019 1.85763 A47 1.94964 0.00000 0.00000 -0.00004 -0.00004 1.94960 A48 1.90595 0.00001 0.00000 0.00007 0.00007 1.90602 A49 1.83996 0.00000 0.00000 -0.00002 -0.00002 1.83994 A50 1.96961 0.00000 0.00000 -0.00008 -0.00008 1.96954 A51 1.93415 -0.00001 0.00000 -0.00001 -0.00001 1.93413 A52 1.85774 0.00000 0.00000 -0.00005 -0.00005 1.85769 A53 1.94935 0.00001 0.00000 0.00001 0.00001 1.94936 A54 1.90608 0.00000 0.00000 0.00001 0.00001 1.90609 A55 1.83974 0.00000 0.00000 0.00014 0.00014 1.83987 A56 1.11486 0.00001 0.00000 0.00038 0.00038 1.11525 A57 1.85800 0.00001 0.00000 0.00121 0.00121 1.85921 D1 0.00059 0.00000 0.00000 -0.00040 -0.00040 0.00019 D2 -1.84600 -0.00001 0.00000 0.00035 0.00035 -1.84565 D3 2.61430 0.00001 0.00000 0.00110 0.00110 2.61540 D4 1.84512 0.00000 0.00000 0.00051 0.00051 1.84564 D5 -0.00146 -0.00001 0.00000 0.00126 0.00126 -0.00020 D6 -1.82435 0.00001 0.00000 0.00201 0.00201 -1.82234 D7 -2.61808 -0.00001 0.00000 0.00173 0.00173 -2.61635 D8 1.81852 -0.00002 0.00000 0.00248 0.00248 1.82100 D9 -0.00437 0.00000 0.00000 0.00323 0.00323 -0.00114 D10 0.07424 0.00000 0.00000 0.00000 0.00000 0.07424 D11 -3.08886 0.00000 0.00000 0.00010 0.00010 -3.08876 D12 -1.86344 -0.00002 0.00000 -0.00111 -0.00110 -1.86455 D13 1.25665 -0.00001 0.00000 -0.00101 -0.00101 1.25564 D14 2.73692 0.00000 0.00000 -0.00188 -0.00188 2.73503 D15 -0.42618 0.00001 0.00000 -0.00178 -0.00178 -0.42796 D16 1.01658 0.00001 0.00000 -0.00118 -0.00118 1.01539 D17 -1.09101 -0.00001 0.00000 -0.00120 -0.00120 -1.09221 D18 3.12722 0.00000 0.00000 -0.00116 -0.00116 3.12605 D19 2.96045 0.00000 0.00000 -0.00100 -0.00100 2.95945 D20 0.85287 -0.00002 0.00000 -0.00102 -0.00102 0.85185 D21 -1.21209 -0.00001 0.00000 -0.00098 -0.00098 -1.21307 D22 -1.23017 0.00000 0.00000 -0.00132 -0.00132 -1.23148 D23 2.94544 -0.00001 0.00000 -0.00134 -0.00134 2.94410 D24 0.88047 0.00000 0.00000 -0.00130 -0.00130 0.87918 D25 -0.07526 0.00001 0.00000 0.00069 0.00069 -0.07457 D26 3.08829 0.00000 0.00000 0.00053 0.00053 3.08882 D27 -1.57820 0.00002 0.00000 0.00195 0.00195 -1.57625 D28 1.86600 0.00001 0.00000 -0.00030 -0.00030 1.86570 D29 -1.25363 0.00000 0.00000 -0.00047 -0.00047 -1.25410 D30 -2.73343 0.00000 0.00000 -0.00067 -0.00067 -2.73410 D31 0.43012 -0.00001 0.00000 -0.00083 -0.00083 0.42929 D32 2.04681 0.00001 0.00000 0.00060 0.00060 2.04741 D33 -1.01398 0.00001 0.00000 -0.00106 -0.00106 -1.01504 D34 1.09364 0.00001 0.00000 -0.00101 -0.00101 1.09263 D35 -3.12474 0.00001 0.00000 -0.00103 -0.00103 -3.12577 D36 -2.95805 -0.00001 0.00000 -0.00103 -0.00103 -2.95908 D37 -0.85043 -0.00001 0.00000 -0.00098 -0.00098 -0.85141 D38 1.21438 -0.00001 0.00000 -0.00099 -0.00099 1.21338 D39 1.23309 0.00000 0.00000 -0.00114 -0.00114 1.23195 D40 -2.94248 0.00000 0.00000 -0.00109 -0.00109 -2.94357 D41 -0.87767 0.00000 0.00000 -0.00111 -0.00111 -0.87878 D42 1.95800 -0.00002 0.00000 -0.00109 -0.00110 1.95691 D43 -1.76745 0.00000 0.00000 0.00061 0.00061 -1.76684 D44 0.12301 -0.00001 0.00000 -0.00069 -0.00069 0.12232 D45 -3.03819 0.00000 0.00000 -0.00054 -0.00054 -3.03873 D46 1.71533 -0.00002 0.00000 -0.00100 -0.00100 1.71433 D47 0.10209 -0.00002 0.00000 -0.00162 -0.00162 0.10047 D48 -1.78168 -0.00001 0.00000 -0.00136 -0.00136 -1.78304 D49 2.37951 0.00000 0.00000 -0.00114 -0.00114 2.37838 D50 -0.12263 0.00001 0.00000 0.00043 0.00043 -0.12220 D51 3.03815 0.00001 0.00000 0.00035 0.00035 3.03850 D52 0.00047 0.00000 0.00000 -0.00024 -0.00024 0.00023 D53 -2.89020 0.00000 0.00000 -0.00022 -0.00022 -2.89042 D54 2.89050 0.00000 0.00000 0.00008 0.00008 2.89058 D55 -0.00017 0.00000 0.00000 0.00010 0.00010 -0.00007 D56 1.18295 -0.00001 0.00000 -0.00057 -0.00057 1.18238 D57 -0.62218 0.00001 0.00000 0.00069 0.00069 -0.62149 D58 1.59535 -0.00001 0.00000 -0.00098 -0.00098 1.59437 D59 2.97101 0.00000 0.00000 -0.00070 -0.00070 2.97030 D60 -1.70568 -0.00001 0.00000 -0.00091 -0.00091 -1.70659 D61 2.77237 0.00001 0.00000 0.00034 0.00034 2.77272 D62 -1.29328 -0.00001 0.00000 -0.00133 -0.00133 -1.29461 D63 0.08238 0.00000 0.00000 -0.00105 -0.00105 0.08133 D64 -1.18123 -0.00001 0.00000 -0.00037 -0.00037 -1.18160 D65 0.62013 -0.00001 0.00000 0.00078 0.00078 0.62091 D66 -2.96911 0.00001 0.00000 -0.00046 -0.00046 -2.96956 D67 1.70809 0.00000 0.00000 -0.00041 -0.00041 1.70768 D68 -2.77374 0.00000 0.00000 0.00075 0.00075 -2.77299 D69 -0.07979 0.00001 0.00000 -0.00049 -0.00049 -0.08029 D70 1.17190 0.00001 0.00000 -0.00045 -0.00045 1.17145 D71 -1.02908 0.00001 0.00000 -0.00040 -0.00040 -1.02947 D72 -3.02078 0.00001 0.00000 -0.00052 -0.00052 -3.02130 D73 -0.58566 0.00001 0.00000 -0.00179 -0.00179 -0.58745 D74 -2.78663 0.00001 0.00000 -0.00174 -0.00174 -2.78837 D75 1.50485 0.00001 0.00000 -0.00187 -0.00187 1.50298 D76 2.98820 0.00000 0.00000 -0.00059 -0.00059 2.98761 D77 0.78723 -0.00001 0.00000 -0.00054 -0.00054 0.78669 D78 -1.20448 0.00000 0.00000 -0.00066 -0.00066 -1.20514 D79 -1.17138 0.00001 0.00000 -0.00056 -0.00056 -1.17194 D80 1.02990 -0.00001 0.00000 -0.00076 -0.00076 1.02914 D81 3.02166 0.00000 0.00000 -0.00075 -0.00075 3.02091 D82 0.59012 0.00000 0.00000 -0.00175 -0.00175 0.58837 D83 2.79140 -0.00002 0.00000 -0.00195 -0.00195 2.78945 D84 -1.50002 -0.00001 0.00000 -0.00194 -0.00194 -1.50197 D85 -1.27239 0.00001 0.00000 0.00011 0.00011 -1.27228 D86 0.92889 0.00000 0.00000 -0.00009 -0.00009 0.92880 D87 2.92065 0.00000 0.00000 -0.00008 -0.00008 2.92056 D88 -2.98750 0.00000 0.00000 -0.00042 -0.00042 -2.98792 D89 -0.78622 -0.00001 0.00000 -0.00062 -0.00062 -0.78684 D90 1.20554 -0.00001 0.00000 -0.00061 -0.00061 1.20493 D91 -1.91302 0.00000 0.00000 -0.00078 -0.00078 -1.91380 D92 0.23700 0.00000 0.00000 -0.00143 -0.00143 0.23557 D93 2.26528 0.00001 0.00000 -0.00094 -0.00094 2.26434 D94 -0.00272 -0.00001 0.00000 0.00218 0.00218 -0.00055 D95 2.19008 -0.00001 0.00000 0.00210 0.00210 2.19218 D96 -2.06515 0.00000 0.00000 0.00228 0.00228 -2.06287 D97 -2.19562 0.00000 0.00000 0.00245 0.00245 -2.19318 D98 -0.00282 0.00000 0.00000 0.00238 0.00238 -0.00045 D99 2.02514 0.00000 0.00000 0.00255 0.00255 2.02769 D100 2.05924 0.00000 0.00000 0.00245 0.00245 2.06168 D101 -2.03115 0.00000 0.00000 0.00238 0.00238 -2.02877 D102 -0.00319 0.00001 0.00000 0.00255 0.00255 -0.00064 D103 -0.77983 0.00001 0.00000 0.00049 0.00049 -0.77934 D104 1.43252 -0.00001 0.00000 0.00030 0.00030 1.43282 D105 -2.78257 0.00000 0.00000 0.00035 0.00035 -2.78222 Item Value Threshold Converged? Maximum Force 0.000044 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.004172 0.000060 NO RMS Displacement 0.000988 0.000040 NO Predicted change in Energy=-2.961416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626801 0.782838 0.177590 2 6 0 -1.626581 -0.100962 0.593904 3 6 0 -0.955393 -1.328523 1.075280 4 8 0 0.418778 -1.190344 0.845340 5 6 0 0.673024 0.111477 0.396701 6 8 0 -1.412828 -2.326078 1.565973 7 8 0 1.794752 0.510196 0.229653 8 6 0 -2.987802 0.308425 -1.791817 9 6 0 -1.984271 1.195244 -2.211542 10 6 0 -0.656300 0.791712 -2.114482 11 6 0 -2.611513 -0.936157 -1.296391 12 6 0 -1.415867 -1.643864 -1.899295 13 6 0 -0.301405 -0.659166 -2.365132 14 1 0 -0.674349 1.861637 0.202016 15 1 0 -2.590316 0.167751 1.000911 16 1 0 -3.353669 -1.572149 -0.819646 17 1 0 -3.999698 0.675740 -1.636123 18 1 0 -2.226763 2.242466 -2.377713 19 1 0 0.139078 1.514554 -2.280122 20 1 0 0.666818 -0.904881 -1.920204 21 1 0 -0.158940 -0.761391 -3.448974 22 1 0 -1.025820 -2.400697 -1.213075 23 1 0 -1.790512 -2.202124 -2.767296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397848 0.000000 3 C 2.317685 1.479568 0.000000 4 O 2.330787 2.330979 1.400111 0.000000 5 C 1.479284 2.317801 2.277237 1.400234 0.000000 6 O 3.494396 2.437570 1.202141 2.272440 3.414623 7 O 2.437409 3.494525 3.414567 2.272490 1.202146 8 C 3.110942 2.777082 3.876923 4.561326 4.269667 9 C 2.778625 3.111048 4.269799 4.561819 3.877976 10 C 2.292279 3.012252 3.841800 3.720871 2.921620 11 C 3.011087 2.289292 2.919162 3.719447 3.840870 12 C 3.290130 2.939556 3.026478 3.332360 3.565990 13 C 2.941206 3.289920 3.565413 3.332857 3.028386 14 H 1.080122 2.216329 3.319441 3.305053 2.217290 15 H 2.216209 1.080115 2.217507 3.305037 3.319281 16 H 3.738483 2.673079 3.066240 4.141172 4.530823 17 H 3.831117 3.347831 4.542749 5.400264 5.126900 18 H 3.349621 3.831759 5.127523 5.401031 4.543925 19 H 2.676253 3.739983 4.532072 4.142852 3.069057 20 H 2.987070 3.496670 3.432778 2.791280 2.530034 21 H 3.969320 4.351436 4.628698 4.354180 4.030295 22 H 3.496864 2.985778 2.528060 2.790858 3.433434 23 H 4.351617 3.967294 4.028150 4.353826 4.629540 6 7 8 9 10 6 O 0.000000 7 O 4.485395 0.000000 8 C 4.549275 5.196141 0.000000 9 C 5.195755 4.550795 1.403457 0.000000 10 C 4.882489 3.403216 2.402828 1.391318 0.000000 11 C 3.400273 4.882204 1.391411 2.402874 2.734531 12 C 3.531785 4.413669 2.508777 2.912235 2.560328 13 C 4.412192 3.534712 2.912328 2.508877 1.514537 14 H 4.465723 2.814891 3.426354 2.825816 2.551710 15 H 2.815129 4.465527 2.824379 3.426790 3.719599 16 H 3.166458 5.651852 2.148379 3.386899 3.813166 17 H 5.094725 6.089678 1.087702 2.159384 3.379436 18 H 6.089888 5.096243 2.159391 1.087699 2.154143 19 H 5.652550 3.170010 3.386823 2.148319 1.087458 20 H 4.300949 2.810083 3.852901 3.394654 2.160281 21 H 5.400942 4.355013 3.448643 2.948134 2.107217 22 H 2.806859 4.302370 3.394652 3.853097 3.337747 23 H 4.351463 5.403009 2.947528 3.447973 3.267362 11 12 13 14 15 11 C 0.000000 12 C 1.514566 0.000000 13 C 2.560377 1.558416 0.000000 14 H 3.718262 4.153780 3.617151 0.000000 15 H 2.548854 3.615588 4.153692 2.679256 0.000000 16 H 1.087459 2.219428 3.540958 4.473637 2.631423 17 H 2.154226 3.482242 3.998850 3.980333 3.032880 18 H 3.379487 3.998749 3.482331 3.034801 3.981421 19 H 3.813065 3.540973 2.219530 2.634983 4.475339 20 H 3.337301 2.210002 1.093522 3.735795 4.504706 21 H 3.267915 2.181772 1.097934 4.525002 5.155228 22 H 2.160149 1.093540 2.210190 4.504831 3.734476 23 H 2.107196 1.097925 2.181719 5.155267 4.522762 16 17 18 19 20 16 H 0.000000 17 H 2.477295 0.000000 18 H 4.271858 2.479493 0.000000 19 H 4.884671 4.271746 2.477212 0.000000 20 H 4.221468 4.935123 4.299758 2.502343 0.000000 21 H 4.216277 4.483659 3.800875 2.575841 1.743445 22 H 2.502032 4.299697 4.935343 4.221939 2.366964 23 H 2.575591 3.800284 4.482909 4.215965 2.904974 21 22 23 21 H 0.000000 22 H 2.904832 0.000000 23 H 2.280883 1.743498 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414393 -0.699219 -1.113624 2 6 0 0.413521 0.698628 -1.113536 3 6 0 1.485707 1.138687 -0.193814 4 8 0 2.035682 0.000300 0.407778 5 6 0 1.486609 -1.138551 -0.194047 6 8 0 1.875665 2.242935 0.077683 7 8 0 1.877732 -2.242459 0.077179 8 6 0 -2.332832 0.701108 -0.701563 9 6 0 -2.333338 -0.702348 -0.700440 10 6 0 -1.411021 -1.367583 0.101158 11 6 0 -1.409766 1.366947 0.098831 12 6 0 -1.034206 0.779830 1.443509 13 6 0 -1.034504 -0.778586 1.444713 14 1 0 0.127539 -1.340142 -1.934353 15 1 0 0.126764 1.339114 -1.934630 16 1 0 -1.283424 2.441940 -0.006022 17 1 0 -2.870114 1.238690 -1.479656 18 1 0 -2.871053 -1.240801 -1.477627 19 1 0 -1.284944 -2.442729 -0.002429 20 1 0 -0.079692 -1.182646 1.792363 21 1 0 -1.782794 -1.139156 2.162704 22 1 0 -0.079472 1.184317 1.790932 23 1 0 -1.782824 1.141726 2.160476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958538 0.8577619 0.6606882 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1836312665 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000316 -0.000040 0.000138 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310763 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000900 0.000030559 -0.000008711 2 6 0.000029126 -0.000032134 0.000040193 3 6 0.000017247 0.000022673 -0.000001392 4 8 0.000000592 -0.000035934 0.000013561 5 6 -0.000008924 -0.000011108 0.000005420 6 8 -0.000002579 0.000011442 0.000004556 7 8 -0.000000821 -0.000004806 -0.000005609 8 6 -0.000022101 0.000006359 0.000002785 9 6 -0.000000288 0.000018583 0.000022203 10 6 0.000029012 -0.000013165 -0.000002106 11 6 0.000005991 -0.000019753 -0.000015739 12 6 -0.000027890 -0.000002194 -0.000019855 13 6 -0.000015837 0.000008960 0.000024484 14 1 -0.000010777 0.000001758 -0.000043602 15 1 -0.000007245 -0.000000351 0.000006697 16 1 -0.000009615 0.000002994 -0.000007552 17 1 -0.000000953 0.000000626 0.000000293 18 1 0.000001687 0.000003011 0.000007340 19 1 -0.000002355 0.000002944 -0.000001333 20 1 -0.000002030 0.000000786 0.000005438 21 1 0.000004069 0.000001858 0.000000767 22 1 0.000024133 0.000016029 -0.000034085 23 1 -0.000001339 -0.000009137 0.000006247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043602 RMS 0.000015677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032152 RMS 0.000007297 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 21 22 23 24 25 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02038 0.00109 0.00179 0.00425 0.00764 Eigenvalues --- 0.00947 0.01211 0.01272 0.01301 0.01559 Eigenvalues --- 0.01810 0.01878 0.02176 0.02217 0.02508 Eigenvalues --- 0.02947 0.03235 0.03371 0.03787 0.03973 Eigenvalues --- 0.04364 0.04637 0.04709 0.04930 0.05083 Eigenvalues --- 0.05612 0.06270 0.07487 0.08225 0.08730 Eigenvalues --- 0.09405 0.09871 0.10718 0.11083 0.11243 Eigenvalues --- 0.12791 0.13534 0.15753 0.16762 0.18511 Eigenvalues --- 0.19191 0.21643 0.22744 0.23493 0.25920 Eigenvalues --- 0.26992 0.29993 0.30321 0.31222 0.32409 Eigenvalues --- 0.33150 0.33244 0.33763 0.34437 0.35058 Eigenvalues --- 0.35291 0.35769 0.36173 0.36490 0.37911 Eigenvalues --- 0.41658 0.92654 0.937561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D3 1 0.54317 0.42293 0.21289 -0.17998 0.14316 D14 D8 D15 D61 D57 1 0.14251 -0.14231 0.14007 0.13143 0.13034 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06848 -0.07088 0.00001 -0.02038 2 R2 0.01401 -0.00270 0.00001 0.00109 3 R3 -0.28100 0.54317 0.00000 0.00179 4 R4 0.00572 -0.00773 -0.00002 0.00425 5 R5 0.00762 0.02270 0.00001 0.00764 6 R6 -0.27737 0.42293 0.00000 0.00947 7 R7 0.01137 -0.00679 0.00001 0.01211 8 R8 0.00180 -0.01363 -0.00001 0.01272 9 R9 -0.00119 0.00047 0.00000 0.01301 10 R10 0.25156 0.01453 -0.00001 0.01559 11 R11 0.00127 0.00227 0.00001 0.01810 12 R12 -0.00119 0.00111 0.00000 0.01878 13 R13 -0.05179 0.10898 0.00000 0.02176 14 R14 0.06168 -0.08105 0.00001 0.02217 15 R15 -0.00049 0.00037 0.00001 0.02508 16 R16 0.05767 -0.08990 0.00001 0.02947 17 R17 -0.00049 -0.00092 0.00000 0.03235 18 R18 0.04820 -0.01396 0.00001 0.03371 19 R19 0.00216 0.00132 0.00000 0.03787 20 R20 0.02231 -0.02889 0.00000 0.03973 21 R21 0.03286 0.21289 0.00001 0.04364 22 R22 0.00216 0.00113 -0.00001 0.04637 23 R23 0.00193 0.01162 0.00001 0.04709 24 R24 0.00502 -0.00250 0.00001 0.04930 25 R25 -0.00139 0.00010 0.00000 0.05083 26 R26 0.00064 0.00223 0.00000 0.05612 27 R27 -0.00262 0.00268 0.00001 0.06270 28 A1 -0.00897 0.01115 0.00003 0.07487 29 A2 0.01527 -0.03364 0.00000 0.08225 30 A3 -0.06069 0.04190 -0.00004 0.08730 31 A4 0.01640 -0.00852 0.00000 0.09405 32 A5 -0.01975 0.03393 0.00000 0.09871 33 A6 0.13008 -0.11388 0.00000 0.10718 34 A7 -0.01162 0.00090 -0.00001 0.11083 35 A8 -0.01100 0.00825 0.00002 0.11243 36 A9 -0.05538 0.01682 -0.00003 0.12791 37 A10 0.01576 -0.03687 -0.00003 0.13534 38 A11 -0.02111 0.04915 0.00001 0.15753 39 A12 0.15227 -0.09122 -0.00001 0.16762 40 A13 0.00773 0.00432 -0.00001 0.18511 41 A14 -0.00561 -0.00106 -0.00001 0.19191 42 A15 -0.01967 0.01948 0.00000 0.21643 43 A16 -0.00213 -0.00354 -0.00001 0.22744 44 A17 0.00352 0.02185 0.00001 0.23493 45 A18 0.01479 -0.04623 0.00003 0.25920 46 A19 0.01133 -0.01528 0.00003 0.26992 47 A20 0.00331 0.00497 0.00000 0.29993 48 A21 -0.00304 -0.00254 0.00001 0.30321 49 A22 -0.00027 -0.00248 -0.00001 0.31222 50 A23 -0.01458 0.02629 0.00001 0.32409 51 A24 0.02652 -0.02323 0.00000 0.33150 52 A25 0.00681 -0.00255 0.00000 0.33244 53 A26 -0.02092 0.00776 0.00001 0.33763 54 A27 0.01697 -0.01621 0.00001 0.34437 55 A28 0.00712 0.00749 0.00000 0.35058 56 A29 0.04596 -0.03088 0.00000 0.35291 57 A30 0.09324 -0.08253 -0.00001 0.35769 58 A31 0.03315 -0.01864 -0.00001 0.36173 59 A32 -0.04804 0.03344 -0.00002 0.36490 60 A33 -0.01312 0.01621 0.00001 0.37911 61 A34 -0.01390 0.00784 0.00001 0.41658 62 A35 0.01909 -0.03189 -0.00001 0.92654 63 A36 0.11203 -0.06426 -0.00001 0.93756 64 A37 0.02944 -0.04951 0.000001000.00000 65 A38 -0.03886 0.02926 0.000001000.00000 66 A39 0.01038 -0.03244 0.000001000.00000 67 A40 -0.01625 -0.00523 0.000001000.00000 68 A41 0.11293 -0.08322 0.000001000.00000 69 A42 -0.01471 0.03910 0.000001000.00000 70 A43 0.03303 -0.03155 0.000001000.00000 71 A44 -0.01291 0.02137 0.000001000.00000 72 A45 -0.00219 0.01355 0.000001000.00000 73 A46 0.01061 -0.02021 0.000001000.00000 74 A47 -0.01256 -0.00050 0.000001000.00000 75 A48 0.01968 -0.01077 0.000001000.00000 76 A49 0.00013 -0.00705 0.000001000.00000 77 A50 -0.02728 0.02066 0.000001000.00000 78 A51 -0.02348 0.00799 0.000001000.00000 79 A52 0.05002 -0.01603 0.000001000.00000 80 A53 -0.00669 -0.00161 0.000001000.00000 81 A54 0.00701 -0.00953 0.000001000.00000 82 A55 0.00641 -0.00443 0.000001000.00000 83 A56 -0.15040 0.11269 0.000001000.00000 84 A57 -0.08509 0.06586 0.000001000.00000 85 D1 -0.00239 -0.00140 0.000001000.00000 86 D2 -0.01088 0.03626 0.000001000.00000 87 D3 -0.17784 0.14316 0.000001000.00000 88 D4 0.01865 -0.02023 0.000001000.00000 89 D5 0.01016 0.01743 0.000001000.00000 90 D6 -0.15680 0.12433 0.000001000.00000 91 D7 0.17527 -0.17998 0.000001000.00000 92 D8 0.16678 -0.14231 0.000001000.00000 93 D9 -0.00018 -0.03541 0.000001000.00000 94 D10 -0.00601 -0.02448 0.000001000.00000 95 D11 -0.00637 -0.02693 0.000001000.00000 96 D12 -0.02649 0.01221 0.000001000.00000 97 D13 -0.02685 0.00977 0.000001000.00000 98 D14 -0.18355 0.14251 0.000001000.00000 99 D15 -0.18391 0.14007 0.000001000.00000 100 D16 -0.00803 -0.01321 0.000001000.00000 101 D17 0.01264 -0.02447 0.000001000.00000 102 D18 -0.00518 -0.00684 0.000001000.00000 103 D19 -0.00687 -0.01434 0.000001000.00000 104 D20 0.01380 -0.02560 0.000001000.00000 105 D21 -0.00402 -0.00797 0.000001000.00000 106 D22 0.00074 -0.00335 0.000001000.00000 107 D23 0.02141 -0.01461 0.000001000.00000 108 D24 0.00359 0.00302 0.000001000.00000 109 D25 0.00993 0.02640 0.000001000.00000 110 D26 0.01025 0.04131 0.000001000.00000 111 D27 0.01242 -0.00299 0.000001000.00000 112 D28 0.00078 0.02101 0.000001000.00000 113 D29 0.00110 0.03592 0.000001000.00000 114 D30 0.18307 -0.09586 0.000001000.00000 115 D31 0.18339 -0.08095 0.000001000.00000 116 D32 0.18555 -0.12525 0.000001000.00000 117 D33 -0.01857 -0.00943 0.000001000.00000 118 D34 -0.03233 0.00067 0.000001000.00000 119 D35 -0.01157 0.01221 0.000001000.00000 120 D36 -0.00888 0.00162 0.000001000.00000 121 D37 -0.02264 0.01172 0.000001000.00000 122 D38 -0.00188 0.02327 0.000001000.00000 123 D39 -0.01940 -0.02615 0.000001000.00000 124 D40 -0.03316 -0.01606 0.000001000.00000 125 D41 -0.01240 -0.00451 0.000001000.00000 126 D42 0.09043 -0.05727 0.000001000.00000 127 D43 -0.10291 0.08856 0.000001000.00000 128 D44 -0.01234 -0.04402 0.000001000.00000 129 D45 -0.01269 -0.05730 0.000001000.00000 130 D46 -0.03250 -0.01671 0.000001000.00000 131 D47 -0.01092 -0.02063 0.000001000.00000 132 D48 -0.02012 -0.02408 0.000001000.00000 133 D49 -0.01651 -0.02377 0.000001000.00000 134 D50 0.01121 0.04293 0.000001000.00000 135 D51 0.01158 0.04513 0.000001000.00000 136 D52 -0.06539 -0.00289 0.000001000.00000 137 D53 -0.08041 0.00024 0.000001000.00000 138 D54 0.01819 -0.00096 0.000001000.00000 139 D55 0.00317 0.00217 0.000001000.00000 140 D56 0.03083 0.04268 0.000001000.00000 141 D57 -0.10286 0.13034 0.000001000.00000 142 D58 0.02581 0.01951 0.000001000.00000 143 D59 0.07331 -0.03553 0.000001000.00000 144 D60 -0.05610 0.04377 0.000001000.00000 145 D61 -0.18979 0.13143 0.000001000.00000 146 D62 -0.06112 0.02060 0.000001000.00000 147 D63 -0.01362 -0.03444 0.000001000.00000 148 D64 0.06527 -0.01574 0.000001000.00000 149 D65 0.19111 -0.12325 0.000001000.00000 150 D66 0.00161 0.02121 0.000001000.00000 151 D67 0.08180 -0.02239 0.000001000.00000 152 D68 0.20764 -0.12989 0.000001000.00000 153 D69 0.01814 0.01456 0.000001000.00000 154 D70 -0.04181 0.03427 0.000001000.00000 155 D71 0.00710 0.01398 0.000001000.00000 156 D72 -0.01631 0.02405 0.000001000.00000 157 D73 -0.13918 0.11136 0.000001000.00000 158 D74 -0.09028 0.09107 0.000001000.00000 159 D75 -0.11369 0.10114 0.000001000.00000 160 D76 0.04320 -0.02993 0.000001000.00000 161 D77 0.09211 -0.05023 0.000001000.00000 162 D78 0.06870 -0.04016 0.000001000.00000 163 D79 0.05672 -0.05699 0.000001000.00000 164 D80 0.02816 -0.03022 0.000001000.00000 165 D81 0.03305 -0.04292 0.000001000.00000 166 D82 0.13619 -0.12536 0.000001000.00000 167 D83 0.10763 -0.09859 0.000001000.00000 168 D84 0.11252 -0.11129 0.000001000.00000 169 D85 0.06618 -0.03873 0.000001000.00000 170 D86 0.03762 -0.01196 0.000001000.00000 171 D87 0.04252 -0.02466 0.000001000.00000 172 D88 -0.03401 0.02372 0.000001000.00000 173 D89 -0.06257 0.05049 0.000001000.00000 174 D90 -0.05768 0.03778 0.000001000.00000 175 D91 -0.02552 -0.01244 0.000001000.00000 176 D92 -0.02595 -0.03003 0.000001000.00000 177 D93 -0.00172 -0.01844 0.000001000.00000 178 D94 -0.01732 0.00380 0.000001000.00000 179 D95 -0.07582 0.02958 0.000001000.00000 180 D96 -0.06758 0.01735 0.000001000.00000 181 D97 0.00593 -0.03091 0.000001000.00000 182 D98 -0.05256 -0.00514 0.000001000.00000 183 D99 -0.04432 -0.01736 0.000001000.00000 184 D100 0.00101 -0.01536 0.000001000.00000 185 D101 -0.05749 0.01042 0.000001000.00000 186 D102 -0.04925 -0.00180 0.000001000.00000 187 D103 0.07778 -0.04357 0.000001000.00000 188 D104 0.04929 -0.00509 0.000001000.00000 189 D105 0.06632 -0.02253 0.000001000.00000 RFO step: Lambda0=3.456092836D-09 Lambda=-2.37152175D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057048 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64155 0.00001 0.00000 0.00013 0.00013 2.64168 R2 2.79544 0.00001 0.00000 0.00026 0.00026 2.79570 R3 4.33178 -0.00003 0.00000 -0.00279 -0.00279 4.32899 R4 2.04114 0.00000 0.00000 0.00000 0.00000 2.04114 R5 2.79598 -0.00001 0.00000 -0.00036 -0.00036 2.79562 R6 4.32613 0.00001 0.00000 0.00237 0.00237 4.32851 R7 2.04112 0.00001 0.00000 0.00001 0.00001 2.04113 R8 2.64583 -0.00002 0.00000 0.00008 0.00008 2.64591 R9 2.27172 -0.00001 0.00000 0.00001 0.00001 2.27172 R10 4.77734 0.00002 0.00000 0.00087 0.00087 4.77821 R11 2.64606 0.00001 0.00000 -0.00009 -0.00009 2.64596 R12 2.27173 0.00000 0.00000 -0.00001 -0.00001 2.27172 R13 2.65215 0.00002 0.00000 0.00000 0.00000 2.65215 R14 2.62939 0.00001 0.00000 0.00003 0.00003 2.62942 R15 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R16 2.62921 0.00001 0.00000 0.00022 0.00022 2.62943 R17 2.05545 0.00000 0.00000 0.00000 0.00000 2.05546 R18 2.86206 -0.00002 0.00000 -0.00001 -0.00001 2.86205 R19 2.05500 0.00000 0.00000 0.00001 0.00001 2.05500 R20 2.86212 0.00000 0.00000 -0.00014 -0.00014 2.86198 R21 4.81664 0.00001 0.00000 0.00190 0.00190 4.81854 R22 2.05500 0.00000 0.00000 0.00001 0.00001 2.05500 R23 2.94498 0.00000 0.00000 -0.00011 -0.00011 2.94487 R24 2.06649 -0.00001 0.00000 0.00002 0.00002 2.06651 R25 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478 R26 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R27 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A1 1.87277 -0.00002 0.00000 -0.00023 -0.00023 1.87254 A2 1.86611 0.00001 0.00000 0.00061 0.00061 1.86672 A3 2.20590 0.00001 0.00000 -0.00015 -0.00015 2.20575 A4 1.73267 0.00000 0.00000 0.00025 0.00025 1.73292 A5 2.08130 0.00001 0.00000 -0.00014 -0.00014 2.08116 A6 1.58898 -0.00002 0.00000 0.00015 0.00015 1.58913 A7 1.87236 0.00000 0.00000 0.00012 0.00012 1.87247 A8 1.86760 -0.00001 0.00000 -0.00063 -0.00063 1.86696 A9 2.20570 0.00000 0.00000 0.00021 0.00021 2.20591 A10 1.73263 0.00001 0.00000 0.00001 0.00001 1.73264 A11 2.08125 0.00000 0.00000 0.00008 0.00008 2.08132 A12 1.58882 0.00000 0.00000 -0.00014 -0.00014 1.58869 A13 1.88590 0.00002 0.00000 0.00010 0.00010 1.88601 A14 2.27662 -0.00001 0.00000 -0.00007 -0.00007 2.27655 A15 1.61555 -0.00001 0.00000 -0.00016 -0.00016 1.61539 A16 2.12046 -0.00001 0.00000 -0.00003 -0.00003 2.12042 A17 1.49125 0.00000 0.00000 -0.00098 -0.00098 1.49028 A18 1.57774 0.00001 0.00000 0.00108 0.00108 1.57882 A19 1.89926 -0.00002 0.00000 -0.00013 -0.00013 1.89913 A20 1.88584 0.00001 0.00000 0.00009 0.00009 1.88592 A21 2.27680 -0.00001 0.00000 -0.00014 -0.00014 2.27666 A22 2.12036 -0.00001 0.00000 0.00005 0.00005 2.12041 A23 2.06953 -0.00001 0.00000 0.00000 0.00000 2.06953 A24 2.08821 0.00000 0.00000 0.00004 0.00004 2.08825 A25 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A26 2.06958 0.00000 0.00000 -0.00009 -0.00009 2.06948 A27 2.08822 0.00000 0.00000 0.00007 0.00007 2.08829 A28 2.09750 0.00000 0.00000 0.00000 0.00000 2.09750 A29 1.65405 -0.00001 0.00000 0.00047 0.00047 1.65452 A30 1.73023 0.00000 0.00000 0.00039 0.00039 1.73062 A31 1.71678 0.00000 0.00000 0.00003 0.00003 1.71682 A32 2.08284 0.00000 0.00000 -0.00015 -0.00015 2.08269 A33 2.08828 0.00000 0.00000 -0.00011 -0.00011 2.08817 A34 2.02659 0.00000 0.00000 -0.00013 -0.00013 2.02645 A35 1.65492 0.00000 0.00000 -0.00048 -0.00048 1.65444 A36 1.73100 0.00000 0.00000 -0.00039 -0.00039 1.73061 A37 1.71630 0.00000 0.00000 0.00043 0.00043 1.71673 A38 2.08256 0.00000 0.00000 0.00024 0.00024 2.08280 A39 1.50652 0.00000 0.00000 -0.00058 -0.00058 1.50594 A40 2.08824 0.00000 0.00000 -0.00002 -0.00002 2.08822 A41 2.15867 0.00000 0.00000 -0.00052 -0.00052 2.15815 A42 2.02639 0.00000 0.00000 -0.00003 -0.00003 2.02637 A43 1.43421 0.00000 0.00000 0.00068 0.00068 1.43488 A44 1.96957 0.00000 0.00000 -0.00002 -0.00001 1.96955 A45 1.93390 0.00000 0.00000 0.00005 0.00005 1.93394 A46 1.85763 0.00000 0.00000 0.00014 0.00014 1.85777 A47 1.94960 -0.00001 0.00000 -0.00018 -0.00018 1.94942 A48 1.90602 0.00001 0.00000 0.00012 0.00012 1.90614 A49 1.83994 0.00000 0.00000 -0.00009 -0.00009 1.83985 A50 1.96954 0.00001 0.00000 0.00004 0.00004 1.96958 A51 1.93413 0.00000 0.00000 -0.00001 -0.00001 1.93412 A52 1.85769 0.00000 0.00000 -0.00002 -0.00002 1.85767 A53 1.94936 0.00000 0.00000 -0.00010 -0.00010 1.94926 A54 1.90609 0.00000 0.00000 0.00006 0.00006 1.90615 A55 1.83987 0.00000 0.00000 0.00003 0.00003 1.83990 A56 1.11525 0.00000 0.00000 0.00032 0.00032 1.11556 A57 1.85921 0.00000 0.00000 0.00038 0.00038 1.85960 D1 0.00019 0.00000 0.00000 -0.00010 -0.00010 0.00009 D2 -1.84565 -0.00001 0.00000 0.00010 0.00010 -1.84555 D3 2.61540 0.00000 0.00000 0.00071 0.00071 2.61610 D4 1.84564 0.00000 0.00000 0.00033 0.00033 1.84596 D5 -0.00020 -0.00001 0.00000 0.00053 0.00053 0.00033 D6 -1.82234 0.00000 0.00000 0.00114 0.00114 -1.82121 D7 -2.61635 -0.00001 0.00000 0.00096 0.00096 -2.61539 D8 1.82100 -0.00002 0.00000 0.00116 0.00116 1.82216 D9 -0.00114 -0.00001 0.00000 0.00177 0.00177 0.00063 D10 0.07424 0.00000 0.00000 0.00032 0.00032 0.07456 D11 -3.08876 0.00000 0.00000 0.00021 0.00021 -3.08855 D12 -1.86455 -0.00001 0.00000 -0.00037 -0.00037 -1.86491 D13 1.25564 -0.00001 0.00000 -0.00048 -0.00048 1.25516 D14 2.73503 0.00001 0.00000 -0.00065 -0.00065 2.73438 D15 -0.42796 0.00001 0.00000 -0.00076 -0.00076 -0.42873 D16 1.01539 0.00001 0.00000 -0.00041 -0.00041 1.01499 D17 -1.09221 0.00001 0.00000 -0.00044 -0.00044 -1.09265 D18 3.12605 0.00001 0.00000 -0.00041 -0.00041 3.12564 D19 2.95945 0.00000 0.00000 -0.00038 -0.00038 2.95907 D20 0.85185 0.00000 0.00000 -0.00042 -0.00042 0.85143 D21 -1.21307 -0.00001 0.00000 -0.00039 -0.00039 -1.21346 D22 -1.23148 0.00000 0.00000 -0.00047 -0.00047 -1.23195 D23 2.94410 0.00000 0.00000 -0.00050 -0.00050 2.94360 D24 0.87918 0.00000 0.00000 -0.00047 -0.00047 0.87871 D25 -0.07457 0.00000 0.00000 -0.00015 -0.00015 -0.07471 D26 3.08882 0.00000 0.00000 -0.00035 -0.00035 3.08847 D27 -1.57625 0.00001 0.00000 0.00093 0.00093 -1.57532 D28 1.86570 -0.00001 0.00000 -0.00080 -0.00080 1.86490 D29 -1.25410 -0.00001 0.00000 -0.00100 -0.00100 -1.25510 D30 -2.73410 0.00000 0.00000 -0.00093 -0.00093 -2.73503 D31 0.42929 -0.00001 0.00000 -0.00114 -0.00114 0.42815 D32 2.04741 0.00000 0.00000 0.00014 0.00014 2.04755 D33 -1.01504 0.00000 0.00000 -0.00052 -0.00052 -1.01557 D34 1.09263 0.00000 0.00000 -0.00046 -0.00046 1.09217 D35 -3.12577 0.00000 0.00000 -0.00048 -0.00048 -3.12624 D36 -2.95908 0.00000 0.00000 -0.00046 -0.00046 -2.95954 D37 -0.85141 0.00000 0.00000 -0.00040 -0.00040 -0.85181 D38 1.21338 0.00000 0.00000 -0.00042 -0.00042 1.21296 D39 1.23195 0.00000 0.00000 -0.00052 -0.00052 1.23143 D40 -2.94357 0.00000 0.00000 -0.00046 -0.00046 -2.94402 D41 -0.87878 0.00000 0.00000 -0.00047 -0.00047 -0.87925 D42 1.95691 -0.00001 0.00000 -0.00085 -0.00085 1.95606 D43 -1.76684 -0.00001 0.00000 0.00006 0.00006 -1.76678 D44 0.12232 0.00000 0.00000 0.00035 0.00035 0.12266 D45 -3.03873 0.00000 0.00000 0.00053 0.00053 -3.03820 D46 1.71433 -0.00001 0.00000 -0.00014 -0.00014 1.71419 D47 0.10047 0.00000 0.00000 -0.00058 -0.00058 0.09989 D48 -1.78304 -0.00002 0.00000 -0.00068 -0.00068 -1.78372 D49 2.37838 -0.00001 0.00000 -0.00059 -0.00059 2.37779 D50 -0.12220 0.00000 0.00000 -0.00041 -0.00041 -0.12261 D51 3.03850 0.00000 0.00000 -0.00031 -0.00031 3.03819 D52 0.00023 0.00000 0.00000 -0.00015 -0.00015 0.00009 D53 -2.89042 0.00000 0.00000 -0.00002 -0.00002 -2.89044 D54 2.89058 0.00000 0.00000 0.00004 0.00004 2.89062 D55 -0.00007 0.00000 0.00000 0.00017 0.00017 0.00010 D56 1.18238 0.00000 0.00000 -0.00035 -0.00035 1.18203 D57 -0.62149 0.00000 0.00000 0.00034 0.00034 -0.62115 D58 1.59437 0.00000 0.00000 -0.00058 -0.00058 1.59379 D59 2.97030 0.00000 0.00000 -0.00014 -0.00014 2.97016 D60 -1.70659 0.00000 0.00000 -0.00054 -0.00054 -1.70713 D61 2.77272 0.00000 0.00000 0.00015 0.00015 2.77287 D62 -1.29461 0.00000 0.00000 -0.00077 -0.00077 -1.29538 D63 0.08133 0.00000 0.00000 -0.00033 -0.00033 0.08100 D64 -1.18160 -0.00001 0.00000 -0.00041 -0.00041 -1.18201 D65 0.62091 -0.00001 0.00000 0.00029 0.00029 0.62121 D66 -2.96956 0.00000 0.00000 -0.00071 -0.00071 -2.97028 D67 1.70768 0.00000 0.00000 -0.00053 -0.00053 1.70714 D68 -2.77299 -0.00001 0.00000 0.00018 0.00018 -2.77282 D69 -0.08029 0.00000 0.00000 -0.00083 -0.00083 -0.08112 D70 1.17145 0.00000 0.00000 -0.00001 -0.00001 1.17144 D71 -1.02947 0.00000 0.00000 0.00010 0.00010 -1.02937 D72 -3.02130 0.00000 0.00000 0.00008 0.00008 -3.02122 D73 -0.58745 0.00001 0.00000 -0.00076 -0.00076 -0.58821 D74 -2.78837 0.00001 0.00000 -0.00065 -0.00065 -2.78902 D75 1.50298 0.00001 0.00000 -0.00067 -0.00067 1.50231 D76 2.98761 0.00000 0.00000 0.00021 0.00021 2.98782 D77 0.78669 0.00000 0.00000 0.00032 0.00032 0.78701 D78 -1.20514 0.00000 0.00000 0.00030 0.00030 -1.20484 D79 -1.17194 0.00001 0.00000 -0.00003 -0.00003 -1.17197 D80 1.02914 0.00000 0.00000 -0.00025 -0.00025 1.02889 D81 3.02091 0.00000 0.00000 -0.00026 -0.00026 3.02065 D82 0.58837 0.00000 0.00000 -0.00076 -0.00076 0.58761 D83 2.78945 -0.00001 0.00000 -0.00098 -0.00098 2.78847 D84 -1.50197 -0.00001 0.00000 -0.00099 -0.00099 -1.50296 D85 -1.27228 0.00001 0.00000 0.00027 0.00027 -1.27201 D86 0.92880 0.00000 0.00000 0.00005 0.00005 0.92885 D87 2.92056 0.00000 0.00000 0.00004 0.00004 2.92061 D88 -2.98792 0.00000 0.00000 -0.00030 -0.00030 -2.98822 D89 -0.78684 -0.00001 0.00000 -0.00052 -0.00052 -0.78736 D90 1.20493 -0.00001 0.00000 -0.00053 -0.00053 1.20440 D91 -1.91380 0.00000 0.00000 -0.00029 -0.00029 -1.91410 D92 0.23557 0.00000 0.00000 -0.00061 -0.00061 0.23496 D93 2.26434 0.00000 0.00000 -0.00028 -0.00028 2.26406 D94 -0.00055 0.00000 0.00000 0.00095 0.00095 0.00040 D95 2.19218 0.00000 0.00000 0.00089 0.00089 2.19307 D96 -2.06287 0.00000 0.00000 0.00091 0.00091 -2.06196 D97 -2.19318 0.00000 0.00000 0.00104 0.00104 -2.19213 D98 -0.00045 0.00000 0.00000 0.00098 0.00098 0.00054 D99 2.02769 0.00000 0.00000 0.00100 0.00100 2.02869 D100 2.06168 0.00000 0.00000 0.00120 0.00120 2.06288 D101 -2.02877 0.00000 0.00000 0.00113 0.00113 -2.02764 D102 -0.00064 0.00000 0.00000 0.00115 0.00115 0.00052 D103 -0.77934 0.00000 0.00000 0.00002 0.00002 -0.77932 D104 1.43282 0.00000 0.00000 -0.00011 -0.00011 1.43271 D105 -2.78222 0.00000 0.00000 -0.00012 -0.00012 -2.78234 Item Value Threshold Converged? Maximum Force 0.000032 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.003048 0.000060 NO RMS Displacement 0.000570 0.000040 NO Predicted change in Energy=-1.168441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626543 0.782715 0.176968 2 6 0 -1.626431 -0.100645 0.594188 3 6 0 -0.955604 -1.328039 1.075905 4 8 0 0.418576 -1.190700 0.845253 5 6 0 0.673161 0.110846 0.396168 6 8 0 -1.413271 -2.325005 1.567586 7 8 0 1.794960 0.509175 0.228710 8 6 0 -2.988028 0.308217 -1.792052 9 6 0 -1.984481 1.195348 -2.211077 10 6 0 -0.656409 0.791836 -2.113623 11 6 0 -2.611727 -0.936575 -1.297112 12 6 0 -1.415672 -1.643905 -1.899463 13 6 0 -0.301480 -0.658888 -2.365082 14 1 0 -0.673625 1.861530 0.201678 15 1 0 -2.590256 0.168319 1.000832 16 1 0 -3.353930 -1.572813 -0.820762 17 1 0 -4.000059 0.675267 -1.636614 18 1 0 -2.226981 2.242633 -2.376848 19 1 0 0.138906 1.514732 -2.279355 20 1 0 0.666833 -0.904770 -1.920440 21 1 0 -0.159213 -0.760531 -3.449005 22 1 0 -1.025389 -2.400337 -1.212919 23 1 0 -1.789718 -2.202704 -2.767379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397917 0.000000 3 C 2.317682 1.479377 0.000000 4 O 2.330933 2.330946 1.400155 0.000000 5 C 1.479422 2.317772 2.277128 1.400184 0.000000 6 O 3.494379 2.437359 1.202144 2.272461 3.414498 7 O 2.437454 3.494477 3.414484 2.272473 1.202140 8 C 3.111077 2.777635 3.877274 4.561478 4.269844 9 C 2.777952 3.110837 4.269698 4.561695 3.877748 10 C 2.290804 3.011595 3.841416 3.720348 2.920712 11 C 3.011615 2.290547 2.920136 3.719818 3.841195 12 C 3.289799 2.940131 3.027251 3.332166 3.565431 13 C 2.940392 3.290047 3.565955 3.332800 3.027692 14 H 1.080124 2.216310 3.319207 3.305026 2.217330 15 H 2.216394 1.080120 2.217389 3.305180 3.319460 16 H 3.739334 2.674625 3.067447 4.141669 4.531346 17 H 3.831609 3.348526 4.543093 5.400540 5.127354 18 H 3.348841 3.831275 5.127143 5.400804 4.543672 19 H 2.674937 3.739400 4.531785 4.142554 3.068346 20 H 2.986562 3.497004 3.433590 2.791495 2.529464 21 H 3.968335 4.351504 4.629375 4.354255 4.029578 22 H 3.496095 2.985879 2.528518 2.790041 3.432240 23 H 4.351423 3.968054 4.028848 4.353369 4.628857 6 7 8 9 10 6 O 0.000000 7 O 4.485300 0.000000 8 C 4.549822 5.196233 0.000000 9 C 5.195908 4.550557 1.403456 0.000000 10 C 4.882503 3.402298 2.402861 1.391436 0.000000 11 C 3.401548 4.882337 1.391429 2.402887 2.734477 12 C 3.533318 4.412826 2.508908 2.912388 2.560308 13 C 4.413378 3.533722 2.912249 2.508864 1.514531 14 H 4.465407 2.814872 3.426981 2.825513 2.550521 15 H 2.814813 4.465700 2.824534 3.426092 3.718651 16 H 3.167990 5.652180 2.148386 3.386898 3.813092 17 H 5.095096 6.090095 1.087701 2.159409 3.379514 18 H 6.089663 5.096059 2.159431 1.087700 2.154250 19 H 5.652592 3.169235 3.386866 2.148358 1.087462 20 H 4.302352 2.809049 3.853029 3.394765 2.160269 21 H 5.402446 4.353910 3.448174 2.947801 2.107200 22 H 2.808440 4.300921 3.394644 3.852937 3.337272 23 H 4.352998 5.401921 2.948208 3.448792 3.267883 11 12 13 14 15 11 C 0.000000 12 C 1.514493 0.000000 13 C 2.560256 1.558359 0.000000 14 H 3.719140 4.153733 3.616525 0.000000 15 H 2.549862 3.616009 4.153570 2.679381 0.000000 16 H 1.087462 2.219346 3.540852 4.474833 2.633049 17 H 2.154243 3.482342 3.998765 3.981419 3.033259 18 H 3.379530 3.998911 3.482314 3.034295 3.980385 19 H 3.813095 3.540906 2.219439 2.633629 4.474459 20 H 3.337440 2.209884 1.093524 3.735321 4.504884 21 H 3.267485 2.181769 1.097934 4.524080 5.154976 22 H 2.160128 1.093551 2.210016 4.504256 3.734634 23 H 2.107241 1.097927 2.181757 5.155478 4.523497 16 17 18 19 20 16 H 0.000000 17 H 2.477289 0.000000 18 H 4.271890 2.479594 0.000000 19 H 4.884704 4.271867 2.477250 0.000000 20 H 4.221624 4.935277 4.299839 2.502302 0.000000 21 H 4.215884 4.483121 3.800549 2.575612 1.743464 22 H 2.502136 4.299711 4.935151 4.221449 2.366627 23 H 2.575430 3.800915 4.483830 4.216289 2.904580 21 22 23 21 H 0.000000 22 H 2.905048 0.000000 23 H 2.281014 1.743446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413966 -0.698956 -1.113495 2 6 0 0.413820 0.698961 -1.113412 3 6 0 1.486093 1.138573 -0.193884 4 8 0 2.035581 0.000059 0.408014 5 6 0 1.486262 -1.138555 -0.193918 6 8 0 1.876694 2.242693 0.077222 7 8 0 1.877057 -2.242607 0.077173 8 6 0 -2.333014 0.702001 -0.700920 9 6 0 -2.333226 -0.701455 -0.701248 10 6 0 -1.410633 -1.367267 0.099758 11 6 0 -1.410177 1.367210 0.100294 12 6 0 -1.034124 0.778860 1.444213 13 6 0 -1.034691 -0.779499 1.444006 14 1 0 0.127503 -1.339602 -1.934580 15 1 0 0.126742 1.339780 -1.934141 16 1 0 -1.283968 2.442321 -0.003534 17 1 0 -2.870436 1.240315 -1.478409 18 1 0 -2.870722 -1.239279 -1.479024 19 1 0 -1.284821 -2.442383 -0.004498 20 1 0 -0.080062 -1.183942 1.791720 21 1 0 -1.783351 -1.140655 2.161316 22 1 0 -0.079050 1.182685 1.791508 23 1 0 -1.782150 1.140358 2.162002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958928 0.8577327 0.6606783 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1841309945 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000197 -0.000002 0.000079 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310871 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013301 -0.000002455 0.000007813 2 6 0.000024872 0.000011590 -0.000010856 3 6 -0.000014616 -0.000027059 0.000017271 4 8 0.000003442 0.000007897 0.000011580 5 6 -0.000000106 -0.000004580 0.000000751 6 8 0.000006010 -0.000014784 0.000001830 7 8 -0.000000278 -0.000002605 -0.000004812 8 6 0.000009560 -0.000006399 0.000010267 9 6 0.000030487 -0.000015513 0.000026050 10 6 -0.000013292 0.000020115 -0.000005297 11 6 -0.000023686 0.000012196 -0.000005844 12 6 0.000000798 -0.000017102 -0.000001470 13 6 0.000002942 -0.000000751 -0.000004682 14 1 -0.000006823 0.000005193 -0.000033953 15 1 0.000004807 0.000003755 0.000003413 16 1 -0.000007936 0.000011448 0.000006321 17 1 0.000000659 -0.000001077 0.000003773 18 1 -0.000000787 -0.000001435 0.000000433 19 1 -0.000002429 0.000005076 0.000008176 20 1 -0.000002492 0.000003563 -0.000003643 21 1 0.000002192 0.000000821 0.000001352 22 1 0.000006514 0.000012928 -0.000028121 23 1 -0.000006538 -0.000000822 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033953 RMS 0.000011643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029877 RMS 0.000005977 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 21 22 23 24 25 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02047 0.00071 0.00179 0.00411 0.00824 Eigenvalues --- 0.00951 0.01187 0.01265 0.01302 0.01550 Eigenvalues --- 0.01809 0.01882 0.02185 0.02195 0.02499 Eigenvalues --- 0.02949 0.03233 0.03365 0.03785 0.03971 Eigenvalues --- 0.04361 0.04634 0.04695 0.04928 0.05079 Eigenvalues --- 0.05607 0.06270 0.07474 0.08226 0.08707 Eigenvalues --- 0.09400 0.09870 0.10717 0.11083 0.11240 Eigenvalues --- 0.12757 0.13524 0.15754 0.16766 0.18520 Eigenvalues --- 0.19193 0.21648 0.22749 0.23494 0.25907 Eigenvalues --- 0.26995 0.30002 0.30320 0.31230 0.32412 Eigenvalues --- 0.33150 0.33244 0.33761 0.34436 0.35058 Eigenvalues --- 0.35291 0.35767 0.36173 0.36484 0.37917 Eigenvalues --- 0.41657 0.92654 0.937561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D3 1 0.53385 0.43276 0.22121 -0.17575 0.14581 D14 D8 D15 D61 D57 1 0.13901 -0.13741 0.13651 0.13203 0.13173 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06848 -0.07131 0.00001 -0.02047 2 R2 0.01399 -0.00182 0.00000 0.00071 3 R3 -0.28065 0.53385 0.00000 0.00179 4 R4 0.00572 -0.00769 0.00001 0.00411 5 R5 0.00768 0.02134 -0.00001 0.00824 6 R6 -0.27767 0.43276 0.00000 0.00951 7 R7 0.01138 -0.00684 0.00000 0.01187 8 R8 0.00178 -0.01244 0.00000 0.01265 9 R9 -0.00119 0.00042 0.00000 0.01302 10 R10 0.25144 0.02046 0.00000 0.01550 11 R11 0.00128 0.00184 0.00000 0.01809 12 R12 -0.00119 0.00112 0.00000 0.01882 13 R13 -0.05180 0.10901 0.00001 0.02185 14 R14 0.06167 -0.08126 -0.00001 0.02195 15 R15 -0.00049 0.00038 0.00001 0.02499 16 R16 0.05764 -0.08943 0.00000 0.02949 17 R17 -0.00049 -0.00090 -0.00001 0.03233 18 R18 0.04823 -0.01391 0.00000 0.03365 19 R19 0.00216 0.00131 0.00001 0.03785 20 R20 0.02229 -0.02862 -0.00001 0.03971 21 R21 0.03258 0.22121 0.00001 0.04361 22 R22 0.00216 0.00113 -0.00002 0.04634 23 R23 0.00194 0.01123 0.00000 0.04695 24 R24 0.00500 -0.00219 0.00000 0.04928 25 R25 -0.00139 0.00021 0.00000 0.05079 26 R26 0.00064 0.00214 0.00000 0.05607 27 R27 -0.00262 0.00264 0.00000 0.06270 28 A1 -0.00897 0.01042 0.00002 0.07474 29 A2 0.01519 -0.03201 0.00000 0.08226 30 A3 -0.06077 0.04144 -0.00002 0.08707 31 A4 0.01638 -0.00786 -0.00001 0.09400 32 A5 -0.01981 0.03338 0.00000 0.09870 33 A6 0.13010 -0.11257 0.00002 0.10717 34 A7 -0.01162 0.00208 0.00000 0.11083 35 A8 -0.01092 0.00669 -0.00001 0.11240 36 A9 -0.05531 0.01677 -0.00002 0.12757 37 A10 0.01576 -0.03733 -0.00001 0.13524 38 A11 -0.02108 0.04911 -0.00001 0.15754 39 A12 0.15225 -0.09154 0.00001 0.16766 40 A13 0.00770 0.00377 0.00003 0.18520 41 A14 -0.00558 -0.00051 0.00002 0.19193 42 A15 -0.01964 0.01923 0.00002 0.21648 43 A16 -0.00213 -0.00353 0.00001 0.22749 44 A17 0.00364 0.01828 0.00001 0.23494 45 A18 0.01464 -0.04276 0.00002 0.25907 46 A19 0.01135 -0.01528 0.00001 0.26995 47 A20 0.00332 0.00503 0.00001 0.30002 48 A21 -0.00304 -0.00290 -0.00001 0.30320 49 A22 -0.00029 -0.00217 -0.00001 0.31230 50 A23 -0.01459 0.02643 0.00001 0.32412 51 A24 0.02651 -0.02312 0.00000 0.33150 52 A25 0.00681 -0.00263 0.00000 0.33244 53 A26 -0.02090 0.00757 0.00001 0.33761 54 A27 0.01697 -0.01616 0.00001 0.34436 55 A28 0.00712 0.00746 0.00001 0.35058 56 A29 0.04591 -0.02870 0.00001 0.35291 57 A30 0.09319 -0.08158 0.00001 0.35767 58 A31 0.03317 -0.01951 0.00000 0.36173 59 A32 -0.04807 0.03315 0.00002 0.36484 60 A33 -0.01316 0.01606 -0.00002 0.37917 61 A34 -0.01394 0.00742 -0.00001 0.41657 62 A35 0.01915 -0.03371 0.00001 0.92654 63 A36 0.11207 -0.06606 0.00001 0.93756 64 A37 0.02937 -0.04789 0.000001000.00000 65 A38 -0.03883 0.02971 0.000001000.00000 66 A39 0.01046 -0.03473 0.000001000.00000 67 A40 -0.01623 -0.00459 0.000001000.00000 68 A41 0.11300 -0.08555 0.000001000.00000 69 A42 -0.01471 0.03884 0.000001000.00000 70 A43 0.03293 -0.02860 0.000001000.00000 71 A44 -0.01292 0.02146 0.000001000.00000 72 A45 -0.00222 0.01446 0.000001000.00000 73 A46 0.01060 -0.02035 0.000001000.00000 74 A47 -0.01251 -0.00158 0.000001000.00000 75 A48 0.01966 -0.01056 0.000001000.00000 76 A49 0.00014 -0.00701 0.000001000.00000 77 A50 -0.02727 0.02069 0.000001000.00000 78 A51 -0.02349 0.00776 0.000001000.00000 79 A52 0.05002 -0.01591 0.000001000.00000 80 A53 -0.00668 -0.00197 0.000001000.00000 81 A54 0.00700 -0.00936 0.000001000.00000 82 A55 0.00641 -0.00411 0.000001000.00000 83 A56 -0.15042 0.11380 0.000001000.00000 84 A57 -0.08516 0.06589 0.000001000.00000 85 D1 -0.00237 -0.00118 0.000001000.00000 86 D2 -0.01090 0.03716 0.000001000.00000 87 D3 -0.17796 0.14581 0.000001000.00000 88 D4 0.01861 -0.01890 0.000001000.00000 89 D5 0.01008 0.01944 0.000001000.00000 90 D6 -0.15698 0.12810 0.000001000.00000 91 D7 0.17512 -0.17575 0.000001000.00000 92 D8 0.16659 -0.13741 0.000001000.00000 93 D9 -0.00047 -0.02876 0.000001000.00000 94 D10 -0.00607 -0.02436 0.000001000.00000 95 D11 -0.00640 -0.02686 0.000001000.00000 96 D12 -0.02645 0.01050 0.000001000.00000 97 D13 -0.02678 0.00801 0.000001000.00000 98 D14 -0.18349 0.13901 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0.000001000.00000 122 D38 -0.00181 0.02030 0.000001000.00000 123 D39 -0.01932 -0.02841 0.000001000.00000 124 D40 -0.03313 -0.01857 0.000001000.00000 125 D41 -0.01235 -0.00733 0.000001000.00000 126 D42 0.09058 -0.05956 0.000001000.00000 127 D43 -0.10293 0.08930 0.000001000.00000 128 D44 -0.01239 -0.04353 0.000001000.00000 129 D45 -0.01277 -0.05631 0.000001000.00000 130 D46 -0.03248 -0.01760 0.000001000.00000 131 D47 -0.01085 -0.02382 0.000001000.00000 132 D48 -0.02004 -0.02663 0.000001000.00000 133 D49 -0.01644 -0.02620 0.000001000.00000 134 D50 0.01127 0.04255 0.000001000.00000 135 D51 0.01161 0.04480 0.000001000.00000 136 D52 -0.06539 -0.00366 0.000001000.00000 137 D53 -0.08043 0.00019 0.000001000.00000 138 D54 0.01818 -0.00098 0.000001000.00000 139 D55 0.00314 0.00287 0.000001000.00000 140 D56 0.03089 0.04095 0.000001000.00000 141 D57 -0.10292 0.13173 0.000001000.00000 142 D58 0.02591 0.01676 0.000001000.00000 143 D59 0.07334 -0.03632 0.000001000.00000 144 D60 -0.05602 0.04125 0.000001000.00000 145 D61 -0.18984 0.13203 0.000001000.00000 146 D62 -0.06101 0.01706 0.000001000.00000 147 D63 -0.01357 -0.03602 0.000001000.00000 148 D64 0.06534 -0.01716 0.000001000.00000 149 D65 0.19105 -0.12230 0.000001000.00000 150 D66 0.00171 0.01953 0.000001000.00000 151 D67 0.08188 -0.02453 0.000001000.00000 152 D68 0.20760 -0.12967 0.000001000.00000 153 D69 0.01826 0.01216 0.000001000.00000 154 D70 -0.04182 0.03564 0.000001000.00000 155 D71 0.00707 0.01598 0.000001000.00000 156 D72 -0.01633 0.02572 0.000001000.00000 157 D73 -0.13907 0.10965 0.000001000.00000 158 D74 -0.09017 0.08999 0.000001000.00000 159 D75 -0.11358 0.09973 0.000001000.00000 160 D76 0.04316 -0.02918 0.000001000.00000 161 D77 0.09205 -0.04884 0.000001000.00000 162 D78 0.06865 -0.03910 0.000001000.00000 163 D79 0.05670 -0.05593 0.000001000.00000 164 D80 0.02818 -0.02981 0.000001000.00000 165 D81 0.03306 -0.04209 0.000001000.00000 166 D82 0.13631 -0.12744 0.000001000.00000 167 D83 0.10779 -0.10132 0.000001000.00000 168 D84 0.11268 -0.11360 0.000001000.00000 169 D85 0.06615 -0.03613 0.000001000.00000 170 D86 0.03763 -0.01000 0.000001000.00000 171 D87 0.04252 -0.02229 0.000001000.00000 172 D88 -0.03398 0.02397 0.000001000.00000 173 D89 -0.06250 0.05009 0.000001000.00000 174 D90 -0.05761 0.03781 0.000001000.00000 175 D91 -0.02548 -0.01384 0.000001000.00000 176 D92 -0.02593 -0.03329 0.000001000.00000 177 D93 -0.00169 -0.02048 0.000001000.00000 178 D94 -0.01745 0.00599 0.000001000.00000 179 D95 -0.07594 0.03120 0.000001000.00000 180 D96 -0.06770 0.01926 0.000001000.00000 181 D97 0.00581 -0.02914 0.000001000.00000 182 D98 -0.05268 -0.00393 0.000001000.00000 183 D99 -0.04445 -0.01587 0.000001000.00000 184 D100 0.00085 -0.01314 0.000001000.00000 185 D101 -0.05764 0.01207 0.000001000.00000 186 D102 -0.04940 0.00013 0.000001000.00000 187 D103 0.07778 -0.04368 0.000001000.00000 188 D104 0.04929 -0.00521 0.000001000.00000 189 D105 0.06634 -0.02293 0.000001000.00000 RFO step: Lambda0=1.226203901D-09 Lambda=-1.06125836D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037047 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64168 -0.00001 0.00000 -0.00005 -0.00005 2.64163 R2 2.79570 0.00000 0.00000 0.00010 0.00010 2.79580 R3 4.32899 -0.00002 0.00000 -0.00170 -0.00170 4.32729 R4 2.04114 0.00001 0.00000 0.00001 0.00001 2.04115 R5 2.79562 0.00002 0.00000 0.00012 0.00012 2.79574 R6 4.32851 0.00000 0.00000 0.00109 0.00109 4.32959 R7 2.04113 0.00000 0.00000 -0.00003 -0.00003 2.04110 R8 2.64591 0.00000 0.00000 0.00017 0.00017 2.64608 R9 2.27172 0.00001 0.00000 -0.00001 -0.00001 2.27172 R10 4.77821 0.00002 0.00000 0.00044 0.00044 4.77865 R11 2.64596 0.00000 0.00000 -0.00013 -0.00013 2.64584 R12 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R13 2.65215 0.00000 0.00000 -0.00006 -0.00006 2.65209 R14 2.62942 -0.00002 0.00000 -0.00011 -0.00011 2.62931 R15 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R16 2.62943 -0.00003 0.00000 -0.00004 -0.00004 2.62940 R17 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R18 2.86205 0.00000 0.00000 0.00006 0.00006 2.86211 R19 2.05500 0.00000 0.00000 0.00000 0.00000 2.05501 R20 2.86198 0.00001 0.00000 0.00011 0.00011 2.86209 R21 4.81854 0.00000 0.00000 0.00100 0.00100 4.81955 R22 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R23 2.94487 0.00001 0.00000 0.00010 0.00010 2.94497 R24 2.06651 -0.00001 0.00000 -0.00011 -0.00011 2.06640 R25 2.07478 0.00000 0.00000 0.00002 0.00002 2.07480 R26 2.06646 0.00000 0.00000 -0.00001 -0.00001 2.06645 R27 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07477 A1 1.87254 0.00000 0.00000 -0.00010 -0.00010 1.87244 A2 1.86672 0.00001 0.00000 0.00044 0.00044 1.86715 A3 2.20575 0.00000 0.00000 -0.00009 -0.00009 2.20566 A4 1.73292 0.00000 0.00000 0.00047 0.00047 1.73339 A5 2.08116 0.00000 0.00000 -0.00017 -0.00017 2.08100 A6 1.58913 -0.00001 0.00000 -0.00018 -0.00018 1.58894 A7 1.87247 0.00001 0.00000 0.00018 0.00018 1.87265 A8 1.86696 0.00000 0.00000 -0.00034 -0.00034 1.86662 A9 2.20591 -0.00001 0.00000 -0.00017 -0.00017 2.20574 A10 1.73264 0.00000 0.00000 0.00007 0.00007 1.73271 A11 2.08132 0.00000 0.00000 0.00013 0.00013 2.08145 A12 1.58869 0.00000 0.00000 0.00002 0.00002 1.58871 A13 1.88601 -0.00001 0.00000 -0.00020 -0.00020 1.88581 A14 2.27655 0.00001 0.00000 0.00029 0.00029 2.27684 A15 1.61539 -0.00001 0.00000 -0.00030 -0.00030 1.61509 A16 2.12042 0.00000 0.00000 -0.00009 -0.00009 2.12033 A17 1.49028 0.00000 0.00000 -0.00012 -0.00012 1.49016 A18 1.57882 0.00001 0.00000 0.00035 0.00035 1.57917 A19 1.89913 0.00000 0.00000 0.00014 0.00014 1.89927 A20 1.88592 0.00000 0.00000 0.00005 0.00005 1.88597 A21 2.27666 0.00000 0.00000 -0.00009 -0.00009 2.27657 A22 2.12041 0.00000 0.00000 0.00004 0.00004 2.12045 A23 2.06953 0.00000 0.00000 0.00008 0.00008 2.06960 A24 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A25 2.09750 0.00000 0.00000 -0.00004 -0.00004 2.09746 A26 2.06948 0.00001 0.00000 0.00005 0.00005 2.06953 A27 2.08829 -0.00001 0.00000 -0.00008 -0.00008 2.08821 A28 2.09750 0.00000 0.00000 0.00002 0.00002 2.09753 A29 1.65452 -0.00001 0.00000 0.00032 0.00032 1.65485 A30 1.73062 0.00001 0.00000 0.00025 0.00025 1.73087 A31 1.71682 0.00000 0.00000 -0.00013 -0.00013 1.71668 A32 2.08269 0.00000 0.00000 -0.00023 -0.00023 2.08246 A33 2.08817 0.00000 0.00000 -0.00003 -0.00003 2.08814 A34 2.02645 0.00000 0.00000 0.00007 0.00007 2.02652 A35 1.65444 -0.00001 0.00000 -0.00027 -0.00027 1.65418 A36 1.73061 0.00000 0.00000 -0.00030 -0.00030 1.73031 A37 1.71673 0.00000 0.00000 -0.00009 -0.00009 1.71665 A38 2.08280 0.00000 0.00000 0.00003 0.00003 2.08283 A39 1.50594 0.00000 0.00000 -0.00043 -0.00043 1.50551 A40 2.08822 0.00000 0.00000 -0.00004 -0.00004 2.08818 A41 2.15815 0.00000 0.00000 -0.00033 -0.00033 2.15781 A42 2.02637 0.00001 0.00000 0.00029 0.00029 2.02666 A43 1.43488 0.00000 0.00000 0.00013 0.00013 1.43501 A44 1.96955 0.00000 0.00000 0.00003 0.00003 1.96959 A45 1.93394 0.00000 0.00000 0.00008 0.00008 1.93403 A46 1.85777 0.00000 0.00000 0.00001 0.00001 1.85778 A47 1.94942 0.00000 0.00000 -0.00013 -0.00013 1.94928 A48 1.90614 0.00000 0.00000 0.00002 0.00002 1.90616 A49 1.83985 0.00000 0.00000 0.00000 0.00000 1.83985 A50 1.96958 0.00000 0.00000 -0.00003 -0.00003 1.96954 A51 1.93412 0.00000 0.00000 -0.00004 -0.00004 1.93408 A52 1.85767 0.00000 0.00000 0.00001 0.00001 1.85768 A53 1.94926 0.00000 0.00000 -0.00001 -0.00001 1.94925 A54 1.90615 0.00000 0.00000 0.00003 0.00003 1.90618 A55 1.83990 0.00000 0.00000 0.00006 0.00006 1.83996 A56 1.11556 0.00000 0.00000 0.00009 0.00009 1.11565 A57 1.85960 0.00000 0.00000 0.00040 0.00040 1.86000 D1 0.00009 0.00000 0.00000 -0.00024 -0.00024 -0.00015 D2 -1.84555 -0.00001 0.00000 -0.00025 -0.00025 -1.84579 D3 2.61610 0.00000 0.00000 0.00010 0.00010 2.61620 D4 1.84596 0.00000 0.00000 0.00043 0.00043 1.84639 D5 0.00033 0.00000 0.00000 0.00042 0.00042 0.00075 D6 -1.82121 0.00000 0.00000 0.00076 0.00076 -1.82044 D7 -2.61539 -0.00001 0.00000 0.00050 0.00050 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3.08847 0.00000 0.00000 0.00053 0.00053 3.08901 D27 -1.57532 0.00001 0.00000 0.00076 0.00076 -1.57456 D28 1.86490 0.00000 0.00000 0.00024 0.00024 1.86514 D29 -1.25510 0.00000 0.00000 0.00024 0.00024 -1.25486 D30 -2.73503 0.00000 0.00000 0.00033 0.00033 -2.73471 D31 0.42815 0.00000 0.00000 0.00033 0.00033 0.42848 D32 2.04755 0.00001 0.00000 0.00055 0.00055 2.04810 D33 -1.01557 0.00001 0.00000 -0.00029 -0.00029 -1.01586 D34 1.09217 0.00000 0.00000 -0.00038 -0.00038 1.09179 D35 -3.12624 0.00001 0.00000 -0.00017 -0.00017 -3.12641 D36 -2.95954 0.00000 0.00000 -0.00041 -0.00041 -2.95996 D37 -0.85181 0.00000 0.00000 -0.00050 -0.00050 -0.85231 D38 1.21296 0.00000 0.00000 -0.00030 -0.00030 1.21267 D39 1.23143 0.00000 0.00000 -0.00055 -0.00055 1.23087 D40 -2.94402 0.00000 0.00000 -0.00064 -0.00064 -2.94466 D41 -0.87925 0.00000 0.00000 -0.00043 -0.00043 -0.87968 D42 1.95606 -0.00001 0.00000 -0.00048 -0.00048 1.95558 D43 -1.76678 0.00000 0.00000 -0.00011 -0.00011 -1.76689 D44 0.12266 -0.00001 0.00000 -0.00060 -0.00060 0.12207 D45 -3.03820 0.00000 0.00000 -0.00060 -0.00060 -3.03880 D46 1.71419 -0.00001 0.00000 -0.00094 -0.00094 1.71325 D47 0.09989 -0.00001 0.00000 -0.00077 -0.00077 0.09911 D48 -1.78372 0.00000 0.00000 -0.00059 -0.00059 -1.78431 D49 2.37779 0.00001 0.00000 -0.00048 -0.00048 2.37731 D50 -0.12261 0.00000 0.00000 0.00044 0.00044 -0.12217 D51 3.03819 0.00000 0.00000 0.00045 0.00045 3.03864 D52 0.00009 0.00000 0.00000 -0.00020 -0.00020 -0.00012 D53 -2.89044 0.00000 0.00000 -0.00019 -0.00019 -2.89063 D54 2.89062 0.00000 0.00000 -0.00006 -0.00006 2.89056 D55 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D56 1.18203 0.00000 0.00000 -0.00018 -0.00018 1.18185 D57 -0.62115 0.00000 0.00000 0.00032 0.00032 -0.62083 D58 1.59379 0.00000 0.00000 -0.00035 -0.00035 1.59344 D59 2.97016 -0.00001 0.00000 -0.00045 -0.00045 2.96972 D60 -1.70713 0.00000 0.00000 -0.00033 -0.00033 -1.70746 D61 2.77287 0.00000 0.00000 0.00017 0.00017 2.77304 D62 -1.29538 0.00000 0.00000 -0.00050 -0.00050 -1.29588 D63 0.08100 0.00000 0.00000 -0.00060 -0.00060 0.08040 D64 -1.18201 0.00000 0.00000 0.00001 0.00001 -1.18201 D65 0.62121 0.00000 0.00000 0.00044 0.00044 0.62165 D66 -2.97028 0.00000 0.00000 -0.00003 -0.00003 -2.97031 D67 1.70714 0.00000 0.00000 -0.00002 -0.00002 1.70712 D68 -2.77282 0.00000 0.00000 0.00041 0.00041 -2.77241 D69 -0.08112 0.00001 0.00000 -0.00006 -0.00006 -0.08118 D70 1.17144 0.00000 0.00000 -0.00029 -0.00029 1.17115 D71 -1.02937 0.00000 0.00000 -0.00021 -0.00021 -1.02958 D72 -3.02122 0.00000 0.00000 -0.00026 -0.00026 -3.02149 D73 -0.58821 0.00000 0.00000 -0.00075 -0.00075 -0.58896 D74 -2.78902 0.00000 0.00000 -0.00068 -0.00068 -2.78970 D75 1.50231 0.00001 0.00000 -0.00073 -0.00073 1.50158 D76 2.98782 0.00000 0.00000 -0.00028 -0.00028 2.98754 D77 0.78701 0.00000 0.00000 -0.00021 -0.00021 0.78680 D78 -1.20484 0.00000 0.00000 -0.00026 -0.00026 -1.20510 D79 -1.17197 0.00000 0.00000 -0.00020 -0.00020 -1.17217 D80 1.02889 0.00000 0.00000 -0.00029 -0.00029 1.02860 D81 3.02065 0.00000 0.00000 -0.00025 -0.00025 3.02040 D82 0.58761 0.00000 0.00000 -0.00069 -0.00069 0.58693 D83 2.78847 -0.00001 0.00000 -0.00077 -0.00077 2.78770 D84 -1.50296 -0.00001 0.00000 -0.00073 -0.00073 -1.50369 D85 -1.27201 0.00000 0.00000 0.00017 0.00017 -1.27184 D86 0.92885 0.00000 0.00000 0.00008 0.00008 0.92893 D87 2.92061 0.00000 0.00000 0.00012 0.00012 2.92073 D88 -2.98822 0.00000 0.00000 -0.00002 -0.00002 -2.98824 D89 -0.78736 0.00000 0.00000 -0.00011 -0.00011 -0.78747 D90 1.20440 0.00000 0.00000 -0.00007 -0.00007 1.20432 D91 -1.91410 0.00000 0.00000 -0.00041 -0.00041 -1.91451 D92 0.23496 0.00000 0.00000 -0.00081 -0.00081 0.23415 D93 2.26406 0.00000 0.00000 -0.00043 -0.00043 2.26363 D94 0.00040 0.00000 0.00000 0.00085 0.00085 0.00126 D95 2.19307 0.00000 0.00000 0.00076 0.00076 2.19383 D96 -2.06196 0.00000 0.00000 0.00084 0.00084 -2.06112 D97 -2.19213 0.00000 0.00000 0.00082 0.00082 -2.19131 D98 0.00054 0.00000 0.00000 0.00073 0.00073 0.00127 D99 2.02869 0.00000 0.00000 0.00081 0.00081 2.02950 D100 2.06288 0.00000 0.00000 0.00090 0.00090 2.06378 D101 -2.02764 0.00000 0.00000 0.00080 0.00080 -2.02683 D102 0.00052 0.00000 0.00000 0.00089 0.00089 0.00140 D103 -0.77932 0.00001 0.00000 0.00030 0.00030 -0.77902 D104 1.43271 0.00000 0.00000 0.00030 0.00030 1.43302 D105 -2.78234 0.00001 0.00000 0.00025 0.00025 -2.78208 Item Value Threshold Converged? Maximum Force 0.000030 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.001638 0.000060 NO RMS Displacement 0.000370 0.000040 NO Predicted change in Energy=-5.244705D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626374 0.782472 0.176496 2 6 0 -1.626346 -0.100503 0.594244 3 6 0 -0.955888 -1.327983 1.076450 4 8 0 0.418442 -1.190686 0.846120 5 6 0 0.673232 0.110438 0.396137 6 8 0 -1.413592 -2.324900 1.568187 7 8 0 1.795079 0.508487 0.228326 8 6 0 -2.988084 0.308052 -1.792155 9 6 0 -1.984560 1.195299 -2.210880 10 6 0 -0.656464 0.791989 -2.113189 11 6 0 -2.611892 -0.936806 -1.297458 12 6 0 -1.415491 -1.643915 -1.899527 13 6 0 -0.301517 -0.658649 -2.365318 14 1 0 -0.673164 1.861306 0.201196 15 1 0 -2.590111 0.168991 1.000639 16 1 0 -3.354112 -1.572917 -0.820970 17 1 0 -4.000173 0.674996 -1.636860 18 1 0 -2.227211 2.242555 -2.376593 19 1 0 0.138753 1.515036 -2.278735 20 1 0 0.666973 -0.904583 -1.921106 21 1 0 -0.159692 -0.759905 -3.449322 22 1 0 -1.024926 -2.399957 -1.212807 23 1 0 -1.789261 -2.203112 -2.767316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397892 0.000000 3 C 2.317869 1.479440 0.000000 4 O 2.330963 2.330901 1.400245 0.000000 5 C 1.479475 2.317714 2.277260 1.400117 0.000000 6 O 3.494607 2.437575 1.202140 2.272481 3.414587 7 O 2.437455 3.494412 3.414639 2.272441 1.202142 8 C 3.111002 2.777796 3.877541 4.561921 4.270000 9 C 2.777528 3.110650 4.269854 4.562082 3.877798 10 C 2.289903 3.011214 3.841580 3.720744 2.920500 11 C 3.011767 2.291123 2.920755 3.720525 3.841487 12 C 3.289366 2.940319 3.027786 3.332762 3.565191 13 C 2.939928 3.290245 3.566788 3.333877 3.027748 14 H 1.080131 2.216244 3.319272 3.304873 2.217279 15 H 2.216266 1.080105 2.217512 3.305145 3.319376 16 H 3.739432 2.675073 3.067845 4.142155 4.531504 17 H 3.831753 3.348773 4.543307 5.400936 5.127622 18 H 3.348550 3.831036 5.127232 5.401158 4.543844 19 H 2.673991 3.738924 4.531916 4.142931 3.068143 20 H 2.986441 3.497549 3.434864 2.793056 2.529806 21 H 3.967779 4.351588 4.630254 4.355529 4.029741 22 H 3.495262 2.985738 2.528753 2.790130 3.431402 23 H 4.351097 3.968324 4.029255 4.353834 4.628587 6 7 8 9 10 6 O 0.000000 7 O 4.485407 0.000000 8 C 4.550094 5.196265 0.000000 9 C 5.196071 4.550506 1.403424 0.000000 10 C 4.882701 3.401931 2.402855 1.391417 0.000000 11 C 3.402154 4.882446 1.391372 2.402865 2.734565 12 C 3.533948 4.412295 2.508935 2.912373 2.560352 13 C 4.414246 3.533399 2.912159 2.508707 1.514565 14 H 4.465559 2.814797 3.427084 2.825144 2.549529 15 H 2.815280 4.465604 2.824432 3.425472 3.717935 16 H 3.168465 5.652206 2.148306 3.386819 3.813124 17 H 5.095302 6.090287 1.087698 2.159377 3.379492 18 H 6.089739 5.096216 2.159352 1.087697 2.154244 19 H 5.652760 3.168897 3.386840 2.148324 1.087462 20 H 4.303629 2.808816 3.853123 3.394717 2.160264 21 H 5.403413 4.353739 3.447686 2.947321 2.107228 22 H 2.809025 4.299807 3.394547 3.852650 3.336911 23 H 4.353452 5.401309 2.948569 3.449197 3.268293 11 12 13 14 15 11 C 0.000000 12 C 1.514551 0.000000 13 C 2.560377 1.558412 0.000000 14 H 3.719417 4.153392 3.615977 0.000000 15 H 2.550394 3.616258 4.153591 2.679128 0.000000 16 H 1.087460 2.219590 3.541078 4.475064 2.633667 17 H 2.154164 3.482373 3.998664 3.981805 3.033268 18 H 3.379475 3.998891 3.482156 3.034042 3.979581 19 H 3.813199 3.540966 2.219514 2.632332 4.473570 20 H 3.337804 2.209917 1.093517 3.735007 4.505303 21 H 3.267276 2.181826 1.097922 4.523349 5.154797 22 H 2.160194 1.093493 2.209922 4.503499 3.734787 23 H 2.107304 1.097936 2.181823 5.155311 4.523904 16 17 18 19 20 16 H 0.000000 17 H 2.477132 0.000000 18 H 4.271732 2.479484 0.000000 19 H 4.884736 4.271812 2.477226 0.000000 20 H 4.222096 4.935394 4.299796 2.502293 0.000000 21 H 4.215867 4.482549 3.800019 2.575792 1.743489 22 H 2.502526 4.299680 4.934857 4.221081 2.366507 23 H 2.575687 3.801258 4.484242 4.216702 2.904365 21 22 23 21 H 0.000000 22 H 2.905237 0.000000 23 H 2.281113 1.743403 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413576 -0.698924 -1.113174 2 6 0 0.413990 0.698968 -1.113292 3 6 0 1.486529 1.138558 -0.193964 4 8 0 2.036112 -0.000226 0.407545 5 6 0 1.486090 -1.138701 -0.193851 6 8 0 1.877363 2.242532 0.077390 7 8 0 1.876470 -2.242875 0.077349 8 6 0 -2.332980 0.702707 -0.700627 9 6 0 -2.333290 -0.700717 -0.701612 10 6 0 -1.410710 -1.367023 0.098964 11 6 0 -1.410263 1.367542 0.100938 12 6 0 -1.034012 0.778426 1.444531 13 6 0 -1.035223 -0.779985 1.443696 14 1 0 0.127153 -1.339498 -1.934338 15 1 0 0.126767 1.339630 -1.934073 16 1 0 -1.283761 2.442630 -0.002752 17 1 0 -2.870386 1.241421 -1.477846 18 1 0 -2.870906 -1.238062 -1.479631 19 1 0 -1.285064 -2.442104 -0.005849 20 1 0 -0.080916 -1.184949 1.791665 21 1 0 -1.784390 -1.141144 2.160456 22 1 0 -0.078669 1.181557 1.791708 23 1 0 -1.781626 1.139966 2.162741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959028 0.8576599 0.6606089 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1691832163 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 0.000006 0.000092 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310877 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014846 0.000015715 0.000010683 2 6 -0.000011805 -0.000045548 0.000007844 3 6 0.000021090 0.000042317 -0.000010600 4 8 -0.000001265 -0.000022590 -0.000006863 5 6 -0.000000372 -0.000008673 0.000001427 6 8 -0.000005949 0.000015251 -0.000004725 7 8 0.000001621 -0.000002027 0.000000287 8 6 -0.000014206 0.000008905 -0.000011970 9 6 -0.000014946 0.000023399 0.000011587 10 6 0.000020100 -0.000016622 0.000000762 11 6 0.000040122 -0.000000647 0.000027968 12 6 -0.000022647 0.000015245 -0.000018382 13 6 -0.000013256 0.000005339 0.000010428 14 1 -0.000009914 0.000001791 -0.000022301 15 1 -0.000012624 -0.000011097 0.000004204 16 1 0.000003814 -0.000008163 -0.000007512 17 1 -0.000000950 0.000002921 0.000003932 18 1 0.000001033 0.000004629 0.000004946 19 1 0.000000626 -0.000001873 -0.000000593 20 1 -0.000000217 -0.000004018 -0.000000091 21 1 0.000000837 -0.000001451 -0.000002960 22 1 0.000005697 -0.000016600 0.000001409 23 1 -0.000001636 0.000003797 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045548 RMS 0.000013938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032833 RMS 0.000005985 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 21 22 23 24 25 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02097 -0.00010 0.00178 0.00434 0.00879 Eigenvalues --- 0.00962 0.01171 0.01263 0.01304 0.01542 Eigenvalues --- 0.01808 0.01889 0.02151 0.02196 0.02478 Eigenvalues --- 0.02947 0.03242 0.03361 0.03794 0.03966 Eigenvalues --- 0.04359 0.04640 0.04681 0.04925 0.05077 Eigenvalues --- 0.05607 0.06280 0.07444 0.08232 0.08679 Eigenvalues --- 0.09400 0.09871 0.10710 0.11085 0.11250 Eigenvalues --- 0.12718 0.13519 0.15763 0.16778 0.18545 Eigenvalues --- 0.19219 0.21659 0.22759 0.23493 0.25893 Eigenvalues --- 0.26997 0.30012 0.30322 0.31240 0.32414 Eigenvalues --- 0.33150 0.33245 0.33761 0.34435 0.35058 Eigenvalues --- 0.35292 0.35772 0.36172 0.36490 0.37936 Eigenvalues --- 0.41664 0.92655 0.937571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.56622 0.40468 0.19973 -0.18184 -0.14944 D14 D15 D3 D68 D65 1 0.14740 0.14633 0.13546 -0.13471 -0.12809 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06850 -0.07287 -0.00001 -0.02097 2 R2 0.01399 -0.00491 0.00000 -0.00010 3 R3 -0.28053 0.56622 0.00000 0.00178 4 R4 0.00572 -0.00785 0.00000 0.00434 5 R5 0.00768 0.02560 0.00001 0.00879 6 R6 -0.27791 0.40468 -0.00001 0.00962 7 R7 0.01139 -0.00724 0.00001 0.01171 8 R8 0.00175 -0.01334 0.00000 0.01263 9 R9 -0.00119 0.00028 0.00000 0.01304 10 R10 0.25133 0.02235 0.00000 0.01542 11 R11 0.00129 0.00418 0.00000 0.01808 12 R12 -0.00119 0.00116 0.00001 0.01889 13 R13 -0.05179 0.10885 0.00001 0.02151 14 R14 0.06170 -0.08096 0.00001 0.02196 15 R15 -0.00049 0.00037 0.00000 0.02478 16 R16 0.05766 -0.09103 0.00000 0.02947 17 R17 -0.00049 -0.00095 0.00001 0.03242 18 R18 0.04822 -0.01440 0.00000 0.03361 19 R19 0.00216 0.00129 -0.00001 0.03794 20 R20 0.02227 -0.02599 0.00000 0.03966 21 R21 0.03233 0.19973 0.00001 0.04359 22 R22 0.00216 0.00121 0.00001 0.04640 23 R23 0.00193 0.01137 0.00000 0.04681 24 R24 0.00500 -0.00257 0.00000 0.04925 25 R25 -0.00139 0.00027 0.00000 0.05077 26 R26 0.00064 0.00199 0.00000 0.05607 27 R27 -0.00262 0.00262 0.00002 0.06280 28 A1 -0.00898 0.01283 0.00002 0.07444 29 A2 0.01513 -0.04040 -0.00001 0.08232 30 A3 -0.06081 0.04303 -0.00002 0.08679 31 A4 0.01635 -0.01274 0.00000 0.09400 32 A5 -0.01985 0.03478 0.00000 0.09871 33 A6 0.13015 -0.11000 -0.00001 0.10710 34 A7 -0.01163 0.00091 0.00000 0.11085 35 A8 -0.01086 0.01518 0.00002 0.11250 36 A9 -0.05524 0.01455 -0.00002 0.12718 37 A10 0.01578 -0.03472 -0.00002 0.13519 38 A11 -0.02112 0.04535 0.00002 0.15763 39 A12 0.15223 -0.08929 -0.00002 0.16778 40 A13 0.00772 0.00234 -0.00002 0.18545 41 A14 -0.00562 -0.00041 -0.00003 0.19219 42 A15 -0.01960 0.01919 -0.00002 0.21659 43 A16 -0.00211 -0.00217 -0.00001 0.22759 44 A17 0.00367 0.02592 0.00000 0.23493 45 A18 0.01460 -0.04789 -0.00001 0.25893 46 A19 0.01133 -0.01466 0.00001 0.26997 47 A20 0.00333 0.00399 -0.00001 0.30012 48 A21 -0.00303 -0.00104 0.00000 0.30322 49 A22 -0.00030 -0.00297 -0.00001 0.31240 50 A23 -0.01462 0.02597 0.00000 0.32414 51 A24 0.02651 -0.02339 0.00000 0.33150 52 A25 0.00682 -0.00244 0.00000 0.33245 53 A26 -0.02092 0.00844 0.00000 0.33761 54 A27 0.01699 -0.01629 0.00001 0.34435 55 A28 0.00712 0.00690 0.00000 0.35058 56 A29 0.04589 -0.03376 0.00000 0.35292 57 A30 0.09316 -0.08781 -0.00001 0.35772 58 A31 0.03321 -0.01737 0.00000 0.36172 59 A32 -0.04808 0.03632 -0.00001 0.36490 60 A33 -0.01319 0.01678 0.00001 0.37936 61 A34 -0.01398 0.00761 0.00001 0.41664 62 A35 0.01921 -0.02660 -0.00001 0.92655 63 A36 0.11209 -0.06148 -0.00001 0.93757 64 A37 0.02938 -0.04833 0.000001000.00000 65 A38 -0.03880 0.02609 0.000001000.00000 66 A39 0.01055 -0.02501 0.000001000.00000 67 A40 -0.01619 -0.00508 0.000001000.00000 68 A41 0.11303 -0.07992 0.000001000.00000 69 A42 -0.01472 0.03791 0.000001000.00000 70 A43 0.03290 -0.03312 0.000001000.00000 71 A44 -0.01293 0.02112 0.000001000.00000 72 A45 -0.00224 0.01572 0.000001000.00000 73 A46 0.01059 -0.02194 0.000001000.00000 74 A47 -0.01248 -0.00185 0.000001000.00000 75 A48 0.01966 -0.01079 0.000001000.00000 76 A49 0.00015 -0.00582 0.000001000.00000 77 A50 -0.02727 0.02072 0.000001000.00000 78 A51 -0.02348 0.00698 0.000001000.00000 79 A52 0.05001 -0.01525 0.000001000.00000 80 A53 -0.00668 -0.00143 0.000001000.00000 81 A54 0.00699 -0.00935 0.000001000.00000 82 A55 0.00640 -0.00460 0.000001000.00000 83 A56 -0.15043 0.10957 0.000001000.00000 84 A57 -0.08523 0.05811 0.000001000.00000 85 D1 -0.00233 0.00345 0.000001000.00000 86 D2 -0.01090 0.03585 0.000001000.00000 87 D3 -0.17801 0.13546 0.000001000.00000 88 D4 0.01858 -0.02221 0.000001000.00000 89 D5 0.01002 0.01020 0.000001000.00000 90 D6 -0.15709 0.10981 0.000001000.00000 91 D7 0.17507 -0.18184 0.000001000.00000 92 D8 0.16651 -0.14944 0.000001000.00000 93 D9 -0.00060 -0.04983 0.000001000.00000 94 D10 -0.00607 -0.02582 0.000001000.00000 95 D11 -0.00639 -0.02689 0.000001000.00000 96 D12 -0.02637 0.01940 0.000001000.00000 97 D13 -0.02669 0.01834 0.000001000.00000 98 D14 -0.18342 0.14740 0.000001000.00000 99 D15 -0.18375 0.14633 0.000001000.00000 100 D16 -0.00786 -0.00752 0.000001000.00000 101 D17 0.01273 -0.01990 0.000001000.00000 102 D18 -0.00505 -0.00099 0.000001000.00000 103 D19 -0.00673 -0.01052 0.000001000.00000 104 D20 0.01386 -0.02290 0.000001000.00000 105 D21 -0.00392 -0.00400 0.000001000.00000 106 D22 0.00088 0.00152 0.000001000.00000 107 D23 0.02147 -0.01085 0.000001000.00000 108 D24 0.00369 0.00805 0.000001000.00000 109 D25 0.00988 0.01960 0.000001000.00000 110 D26 0.01023 0.03276 0.000001000.00000 111 D27 0.01220 -0.01393 0.000001000.00000 112 D28 0.00089 0.02260 0.000001000.00000 113 D29 0.00124 0.03577 0.000001000.00000 114 D30 0.18316 -0.09163 0.000001000.00000 115 D31 0.18351 -0.07847 0.000001000.00000 116 D32 0.18548 -0.12516 0.000001000.00000 117 D33 -0.01838 -0.00230 0.000001000.00000 118 D34 -0.03220 0.00643 0.000001000.00000 119 D35 -0.01145 0.01777 0.000001000.00000 120 D36 -0.00872 0.00582 0.000001000.00000 121 D37 -0.02254 0.01455 0.000001000.00000 122 D38 -0.00179 0.02589 0.000001000.00000 123 D39 -0.01923 -0.01871 0.000001000.00000 124 D40 -0.03305 -0.00998 0.000001000.00000 125 D41 -0.01230 0.00136 0.000001000.00000 126 D42 0.09063 -0.04754 0.000001000.00000 127 D43 -0.10295 0.08550 0.000001000.00000 128 D44 -0.01232 -0.03804 0.000001000.00000 129 D45 -0.01270 -0.04977 0.000001000.00000 130 D46 -0.03237 -0.00958 0.000001000.00000 131 D47 -0.01074 -0.01474 0.000001000.00000 132 D48 -0.01995 -0.01627 0.000001000.00000 133 D49 -0.01638 -0.01735 0.000001000.00000 134 D50 0.01123 0.03987 0.000001000.00000 135 D51 0.01157 0.04080 0.000001000.00000 136 D52 -0.06536 -0.00111 0.000001000.00000 137 D53 -0.08042 0.00207 0.000001000.00000 138 D54 0.01821 -0.00073 0.000001000.00000 139 D55 0.00314 0.00244 0.000001000.00000 140 D56 0.03088 0.04322 0.000001000.00000 141 D57 -0.10301 0.12519 0.000001000.00000 142 D58 0.02593 0.02210 0.000001000.00000 143 D59 0.07339 -0.03039 0.000001000.00000 144 D60 -0.05602 0.04591 0.000001000.00000 145 D61 -0.18991 0.12788 0.000001000.00000 146 D62 -0.06097 0.02479 0.000001000.00000 147 D63 -0.01351 -0.02769 0.000001000.00000 148 D64 0.06535 -0.01338 0.000001000.00000 149 D65 0.19097 -0.12809 0.000001000.00000 150 D66 0.00170 0.02369 0.000001000.00000 151 D67 0.08193 -0.02000 0.000001000.00000 152 D68 0.20755 -0.13471 0.000001000.00000 153 D69 0.01827 0.01707 0.000001000.00000 154 D70 -0.04180 0.04135 0.000001000.00000 155 D71 0.00708 0.02158 0.000001000.00000 156 D72 -0.01631 0.03191 0.000001000.00000 157 D73 -0.13896 0.12419 0.000001000.00000 158 D74 -0.09008 0.10442 0.000001000.00000 159 D75 -0.11348 0.11475 0.000001000.00000 160 D76 0.04321 -0.02435 0.000001000.00000 161 D77 0.09209 -0.04413 0.000001000.00000 162 D78 0.06869 -0.03379 0.000001000.00000 163 D79 0.05671 -0.05108 0.000001000.00000 164 D80 0.02820 -0.02458 0.000001000.00000 165 D81 0.03309 -0.03571 0.000001000.00000 166 D82 0.13642 -0.11242 0.000001000.00000 167 D83 0.10791 -0.08592 0.000001000.00000 168 D84 0.11280 -0.09706 0.000001000.00000 169 D85 0.06614 -0.03642 0.000001000.00000 170 D86 0.03763 -0.00992 0.000001000.00000 171 D87 0.04252 -0.02105 0.000001000.00000 172 D88 -0.03402 0.02713 0.000001000.00000 173 D89 -0.06252 0.05364 0.000001000.00000 174 D90 -0.05763 0.04250 0.000001000.00000 175 D91 -0.02542 -0.00771 0.000001000.00000 176 D92 -0.02588 -0.02225 0.000001000.00000 177 D93 -0.00165 -0.01265 0.000001000.00000 178 D94 -0.01755 -0.01228 0.000001000.00000 179 D95 -0.07602 0.01234 0.000001000.00000 180 D96 -0.06779 0.00013 0.000001000.00000 181 D97 0.00571 -0.04861 0.000001000.00000 182 D98 -0.05276 -0.02399 0.000001000.00000 183 D99 -0.04453 -0.03620 0.000001000.00000 184 D100 0.00073 -0.03376 0.000001000.00000 185 D101 -0.05774 -0.00915 0.000001000.00000 186 D102 -0.04951 -0.02136 0.000001000.00000 187 D103 0.07773 -0.04576 0.000001000.00000 188 D104 0.04924 -0.00696 0.000001000.00000 189 D105 0.06630 -0.02439 0.000001000.00000 RFO step: Lambda0=7.689585853D-09 Lambda=-9.64412257D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.016 Iteration 1 RMS(Cart)= 0.05130535 RMS(Int)= 0.00174127 Iteration 2 RMS(Cart)= 0.00192337 RMS(Int)= 0.00061632 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00061631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64163 0.00001 0.00000 -0.00508 -0.00510 2.63653 R2 2.79580 0.00001 0.00000 -0.01585 -0.01621 2.77960 R3 4.32729 -0.00001 0.00000 0.11916 0.11901 4.44630 R4 2.04115 0.00000 0.00000 -0.00005 -0.00005 2.04110 R5 2.79574 -0.00003 0.00000 0.02754 0.02752 2.82326 R6 4.32959 -0.00001 0.00000 -0.14547 -0.14644 4.18316 R7 2.04110 0.00001 0.00000 -0.00275 -0.00298 2.03812 R8 2.64608 -0.00001 0.00000 -0.00316 -0.00321 2.64287 R9 2.27172 -0.00001 0.00000 -0.00077 -0.00077 2.27094 R10 4.77865 0.00001 0.00000 0.07327 0.07361 4.85226 R11 2.64584 0.00000 0.00000 0.00776 0.00719 2.65303 R12 2.27172 0.00000 0.00000 0.00027 0.00027 2.27199 R13 2.65209 0.00000 0.00000 -0.00449 -0.00342 2.64867 R14 2.62931 0.00002 0.00000 0.00144 0.00193 2.63124 R15 2.05545 0.00000 0.00000 -0.00011 -0.00011 2.05534 R16 2.62940 0.00002 0.00000 -0.00585 -0.00530 2.62409 R17 2.05545 0.00000 0.00000 -0.00041 -0.00041 2.05504 R18 2.86211 0.00000 0.00000 -0.00041 -0.00033 2.86178 R19 2.05501 0.00000 0.00000 -0.00007 -0.00007 2.05494 R20 2.86209 -0.00002 0.00000 0.01445 0.01391 2.87600 R21 4.81955 0.00000 0.00000 -0.10863 -0.10806 4.71149 R22 2.05500 0.00000 0.00000 -0.00023 -0.00023 2.05477 R23 2.94497 -0.00001 0.00000 0.00536 0.00466 2.94963 R24 2.06640 0.00001 0.00000 -0.00497 -0.00425 2.06215 R25 2.07480 0.00000 0.00000 0.00053 0.00053 2.07532 R26 2.06645 0.00000 0.00000 -0.00109 -0.00109 2.06536 R27 2.07477 0.00000 0.00000 -0.00094 -0.00094 2.07383 A1 1.87244 -0.00001 0.00000 0.01211 0.01266 1.88510 A2 1.86715 0.00000 0.00000 -0.03775 -0.03880 1.82835 A3 2.20566 0.00000 0.00000 0.00425 0.00361 2.20927 A4 1.73339 0.00000 0.00000 -0.01134 -0.01150 1.72189 A5 2.08100 0.00001 0.00000 -0.00018 -0.00046 2.08053 A6 1.58894 -0.00001 0.00000 0.01566 0.01653 1.60547 A7 1.87265 -0.00001 0.00000 -0.00534 -0.00589 1.86676 A8 1.86662 -0.00001 0.00000 0.04183 0.04155 1.90817 A9 2.20574 0.00001 0.00000 -0.02109 -0.02280 2.18294 A10 1.73271 0.00000 0.00000 0.01637 0.01591 1.74861 A11 2.08145 0.00000 0.00000 -0.01105 -0.01150 2.06995 A12 1.58871 0.00000 0.00000 0.01329 0.01408 1.60279 A13 1.88581 0.00002 0.00000 -0.00964 -0.00959 1.87622 A14 2.27684 -0.00002 0.00000 0.00697 0.00657 2.28342 A15 1.61509 0.00000 0.00000 -0.00334 -0.00474 1.61035 A16 2.12033 0.00000 0.00000 0.00272 0.00306 2.12339 A17 1.49016 0.00000 0.00000 0.08886 0.08962 1.57978 A18 1.57917 0.00000 0.00000 -0.06628 -0.06544 1.51373 A19 1.89927 -0.00001 0.00000 0.00827 0.00849 1.90775 A20 1.88597 0.00000 0.00000 -0.00401 -0.00436 1.88161 A21 2.27657 0.00000 0.00000 0.00770 0.00786 2.28443 A22 2.12045 0.00000 0.00000 -0.00355 -0.00339 2.11706 A23 2.06960 0.00000 0.00000 -0.00173 -0.00226 2.06734 A24 2.08825 0.00000 0.00000 -0.00086 -0.00058 2.08767 A25 2.09746 0.00000 0.00000 0.00253 0.00280 2.10026 A26 2.06953 -0.00001 0.00000 0.00631 0.00583 2.07537 A27 2.08821 0.00001 0.00000 -0.00264 -0.00235 2.08586 A28 2.09753 0.00000 0.00000 -0.00310 -0.00289 2.09464 A29 1.65485 0.00000 0.00000 -0.01603 -0.01600 1.63884 A30 1.73087 0.00000 0.00000 -0.03499 -0.03515 1.69572 A31 1.71668 0.00000 0.00000 0.00533 0.00563 1.72232 A32 2.08246 0.00000 0.00000 0.01432 0.01322 2.09567 A33 2.08814 0.00000 0.00000 0.00179 0.00196 2.09010 A34 2.02652 0.00000 0.00000 0.00388 0.00365 2.03017 A35 1.65418 0.00000 0.00000 0.03433 0.03452 1.68869 A36 1.73031 0.00001 0.00000 0.02737 0.02722 1.75754 A37 1.71665 0.00000 0.00000 -0.01458 -0.01418 1.70247 A38 2.08283 0.00000 0.00000 -0.02569 -0.02702 2.05581 A39 1.50551 0.00000 0.00000 0.04749 0.04811 1.55362 A40 2.08818 0.00000 0.00000 -0.00243 -0.00216 2.08602 A41 2.15781 0.00001 0.00000 0.03328 0.03270 2.19052 A42 2.02666 -0.00001 0.00000 0.00723 0.00707 2.03372 A43 1.43501 0.00000 0.00000 -0.03504 -0.03480 1.40021 A44 1.96959 0.00000 0.00000 0.00019 -0.00187 1.96772 A45 1.93403 0.00000 0.00000 0.00226 0.00201 1.93603 A46 1.85778 0.00000 0.00000 -0.01131 -0.01056 1.84722 A47 1.94928 0.00000 0.00000 0.00402 0.00550 1.95478 A48 1.90616 0.00000 0.00000 -0.00488 -0.00445 1.90171 A49 1.83985 0.00000 0.00000 0.00939 0.00904 1.84889 A50 1.96954 0.00000 0.00000 -0.00270 -0.00492 1.96462 A51 1.93408 0.00000 0.00000 -0.00523 -0.00460 1.92948 A52 1.85768 0.00000 0.00000 0.00716 0.00794 1.86562 A53 1.94925 0.00000 0.00000 0.00448 0.00502 1.95427 A54 1.90618 0.00000 0.00000 0.00004 0.00079 1.90697 A55 1.83996 0.00000 0.00000 -0.00356 -0.00390 1.83606 A56 1.11565 0.00000 0.00000 -0.02308 -0.02396 1.09169 A57 1.86000 -0.00001 0.00000 -0.06442 -0.06515 1.79485 D1 -0.00015 0.00000 0.00000 0.00095 0.00079 0.00064 D2 -1.84579 0.00000 0.00000 -0.03240 -0.03213 -1.87792 D3 2.61620 0.00000 0.00000 -0.07467 -0.07357 2.54263 D4 1.84639 0.00000 0.00000 -0.02235 -0.02300 1.82339 D5 0.00075 0.00000 0.00000 -0.05570 -0.05592 -0.05517 D6 -1.82044 0.00000 0.00000 -0.09796 -0.09736 -1.91780 D7 -2.61489 -0.00001 0.00000 -0.03088 -0.03160 -2.64648 D8 1.82265 -0.00001 0.00000 -0.06423 -0.06452 1.75814 D9 0.00147 -0.00001 0.00000 -0.10649 -0.10596 -0.10449 D10 0.07445 0.00000 0.00000 -0.00711 -0.00680 0.06764 D11 -3.08867 0.00000 0.00000 0.00023 -0.00013 -3.08880 D12 -1.86566 0.00000 0.00000 0.03489 0.03633 -1.82933 D13 1.25440 0.00000 0.00000 0.04224 0.04301 1.29741 D14 2.73362 0.00001 0.00000 0.02323 0.02383 2.75744 D15 -0.42950 0.00001 0.00000 0.03057 0.03050 -0.39900 D16 1.01451 0.00001 0.00000 0.04106 0.04006 1.05457 D17 -1.09302 0.00001 0.00000 0.03690 0.03604 -1.05697 D18 3.12518 0.00001 0.00000 0.04033 0.03956 -3.11845 D19 2.95880 0.00000 0.00000 0.03860 0.03857 2.99737 D20 0.85128 0.00000 0.00000 0.03444 0.03456 0.88584 D21 -1.21371 0.00000 0.00000 0.03787 0.03807 -1.17564 D22 -1.23237 0.00001 0.00000 0.04024 0.03997 -1.19240 D23 2.94329 0.00000 0.00000 0.03608 0.03596 2.97925 D24 0.87830 0.00000 0.00000 0.03951 0.03947 0.91777 D25 -0.07419 0.00000 0.00000 0.00535 0.00533 -0.06886 D26 3.08901 0.00000 0.00000 0.00271 0.00308 3.09209 D27 -1.57456 0.00000 0.00000 -0.08684 -0.08699 -1.66156 D28 1.86514 -0.00001 0.00000 0.05579 0.05532 1.92045 D29 -1.25486 -0.00001 0.00000 0.05315 0.05307 -1.20179 D30 -2.73471 -0.00001 0.00000 0.07833 0.07818 -2.65653 D31 0.42848 0.00000 0.00000 0.07569 0.07593 0.50442 D32 2.04810 0.00000 0.00000 -0.01386 -0.01415 2.03396 D33 -1.01586 -0.00001 0.00000 0.05466 0.05537 -0.96049 D34 1.09179 0.00000 0.00000 0.04160 0.04231 1.13410 D35 -3.12641 -0.00001 0.00000 0.05227 0.05273 -3.07369 D36 -2.95996 0.00000 0.00000 0.04172 0.04203 -2.91793 D37 -0.85231 0.00000 0.00000 0.02866 0.02897 -0.82334 D38 1.21267 0.00000 0.00000 0.03933 0.03939 1.25206 D39 1.23087 0.00000 0.00000 0.04848 0.04880 1.27967 D40 -2.94466 0.00000 0.00000 0.03541 0.03574 -2.90893 D41 -0.87968 0.00000 0.00000 0.04608 0.04616 -0.83352 D42 1.95558 0.00000 0.00000 0.05758 0.05653 2.01211 D43 -1.76689 -0.00001 0.00000 -0.02509 -0.02471 -1.79160 D44 0.12207 0.00000 0.00000 -0.00968 -0.00943 0.11263 D45 -3.03880 0.00000 0.00000 -0.00724 -0.00736 -3.04616 D46 1.71325 0.00000 0.00000 0.01633 0.01449 1.72774 D47 0.09911 0.00001 0.00000 0.08117 0.08008 0.17919 D48 -1.78431 -0.00001 0.00000 0.08879 0.08666 -1.69766 D49 2.37731 -0.00001 0.00000 0.08365 0.08440 2.46171 D50 -0.12217 0.00000 0.00000 0.00971 0.00944 -0.11272 D51 3.03864 0.00000 0.00000 0.00299 0.00337 3.04201 D52 -0.00012 0.00000 0.00000 -0.00867 -0.00878 -0.00890 D53 -2.89063 0.00000 0.00000 -0.01079 -0.01099 -2.90161 D54 2.89056 0.00000 0.00000 -0.00859 -0.00855 2.88201 D55 0.00005 0.00000 0.00000 -0.01071 -0.01076 -0.01071 D56 1.18185 0.00000 0.00000 0.01402 0.01359 1.19544 D57 -0.62083 0.00000 0.00000 -0.03284 -0.03181 -0.65265 D58 1.59344 0.00001 0.00000 0.02929 0.02910 1.62254 D59 2.96972 0.00000 0.00000 0.01709 0.01731 2.98703 D60 -1.70746 0.00000 0.00000 0.01444 0.01386 -1.69360 D61 2.77304 0.00000 0.00000 -0.03241 -0.03153 2.74150 D62 -1.29588 0.00000 0.00000 0.02972 0.02938 -1.26650 D63 0.08040 0.00000 0.00000 0.01751 0.01759 0.09799 D64 -1.18201 -0.00001 0.00000 0.03162 0.03179 -1.15022 D65 0.62165 -0.00001 0.00000 -0.01566 -0.01623 0.60541 D66 -2.97031 0.00000 0.00000 0.03464 0.03442 -2.93589 D67 1.70712 0.00000 0.00000 0.03382 0.03410 1.74122 D68 -2.77241 0.00000 0.00000 -0.01346 -0.01393 -2.78633 D69 -0.08118 0.00000 0.00000 0.03685 0.03673 -0.04445 D70 1.17115 0.00000 0.00000 0.05704 0.05640 1.22755 D71 -1.02958 0.00000 0.00000 0.05735 0.05715 -0.97243 D72 -3.02149 0.00000 0.00000 0.06020 0.05968 -2.96180 D73 -0.58896 0.00000 0.00000 0.09312 0.09322 -0.49575 D74 -2.78970 0.00000 0.00000 0.09343 0.09397 -2.69573 D75 1.50158 0.00000 0.00000 0.09628 0.09651 1.59809 D76 2.98754 0.00000 0.00000 0.04520 0.04478 3.03232 D77 0.78680 0.00000 0.00000 0.04550 0.04554 0.83234 D78 -1.20510 0.00000 0.00000 0.04835 0.04807 -1.15703 D79 -1.17217 0.00000 0.00000 0.05671 0.05755 -1.11462 D80 1.02860 0.00000 0.00000 0.06403 0.06506 1.09366 D81 3.02040 0.00000 0.00000 0.07001 0.07088 3.09128 D82 0.58693 0.00000 0.00000 0.10671 0.10635 0.69328 D83 2.78770 0.00000 0.00000 0.11404 0.11385 2.90155 D84 -1.50369 0.00000 0.00000 0.12001 0.11968 -1.38401 D85 -1.27184 0.00000 0.00000 0.03465 0.03445 -1.23739 D86 0.92893 0.00000 0.00000 0.04197 0.04196 0.97088 D87 2.92073 0.00000 0.00000 0.04795 0.04778 2.96851 D88 -2.98824 0.00000 0.00000 0.05646 0.05672 -2.93153 D89 -0.78747 0.00000 0.00000 0.06378 0.06422 -0.72325 D90 1.20432 0.00000 0.00000 0.06976 0.07005 1.27437 D91 -1.91451 0.00000 0.00000 0.03121 0.03070 -1.88380 D92 0.23415 0.00001 0.00000 0.04656 0.04790 0.28204 D93 2.26363 0.00000 0.00000 0.03757 0.03787 2.30150 D94 0.00126 0.00000 0.00000 -0.12991 -0.12990 -0.12864 D95 2.19383 0.00000 0.00000 -0.13548 -0.13593 2.05790 D96 -2.06112 0.00000 0.00000 -0.13721 -0.13728 -2.19840 D97 -2.19131 0.00000 0.00000 -0.13633 -0.13555 -2.32686 D98 0.00127 0.00000 0.00000 -0.14190 -0.14158 -0.14031 D99 2.02950 0.00000 0.00000 -0.14363 -0.14293 1.88657 D100 2.06378 0.00000 0.00000 -0.14718 -0.14711 1.91667 D101 -2.02683 0.00000 0.00000 -0.15275 -0.15314 -2.17998 D102 0.00140 0.00000 0.00000 -0.15448 -0.15450 -0.15309 D103 -0.77902 0.00000 0.00000 -0.04313 -0.04215 -0.82118 D104 1.43302 0.00000 0.00000 -0.03801 -0.03878 1.39423 D105 -2.78208 0.00000 0.00000 -0.03608 -0.03567 -2.81776 Item Value Threshold Converged? Maximum Force 0.000033 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.209548 0.000060 NO RMS Displacement 0.051466 0.000040 NO Predicted change in Energy=-2.481963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641808 0.792372 0.199534 2 6 0 -1.622778 -0.129069 0.567240 3 6 0 -0.913155 -1.359575 1.030204 4 8 0 0.456252 -1.154270 0.833956 5 6 0 0.672438 0.169582 0.419612 6 8 0 -1.338474 -2.389553 1.480098 7 8 0 1.783674 0.608798 0.286451 8 6 0 -2.984257 0.324828 -1.778896 9 6 0 -1.977360 1.181484 -2.244539 10 6 0 -0.653284 0.773162 -2.153240 11 6 0 -2.613688 -0.909541 -1.251859 12 6 0 -1.455366 -1.643877 -1.911601 13 6 0 -0.295562 -0.687503 -2.331766 14 1 0 -0.726457 1.868761 0.228608 15 1 0 -2.570151 0.120999 1.017985 16 1 0 -3.359313 -1.525629 -0.755092 17 1 0 -3.987323 0.712699 -1.616495 18 1 0 -2.212445 2.223527 -2.448231 19 1 0 0.145729 1.489987 -2.327134 20 1 0 0.636131 -0.920856 -1.810218 21 1 0 -0.073616 -0.833616 -3.396534 22 1 0 -1.102699 -2.461777 -1.281147 23 1 0 -1.872867 -2.115226 -2.811377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395192 0.000000 3 C 2.322609 1.494003 0.000000 4 O 2.323282 2.333354 1.398548 0.000000 5 C 1.470899 2.319268 2.285880 1.403923 0.000000 6 O 3.499976 2.454369 1.201731 2.272547 3.423094 7 O 2.433972 3.496742 3.420606 2.273812 1.202284 8 C 3.101588 2.750273 3.875270 4.566380 4.269538 9 C 2.812223 3.122400 4.279422 4.566765 3.891410 10 C 2.352880 3.025715 3.840627 3.724165 2.956588 11 C 2.981838 2.213631 2.881346 3.719549 3.841477 12 C 3.324766 2.909866 3.004835 3.381136 3.640156 13 C 2.952523 3.236910 3.483668 3.287079 3.040016 14 H 1.080104 2.215713 3.331600 3.302114 2.209207 15 H 2.199798 1.078527 2.222135 3.289270 3.297696 16 H 3.697198 2.591235 3.032911 4.149882 4.528652 17 H 3.807463 3.326912 4.555199 5.406999 5.114106 18 H 3.394962 3.869817 5.160066 5.413336 4.556947 19 H 2.736957 3.758505 4.529123 4.132918 3.092815 20 H 2.933834 3.373708 3.265081 2.660544 2.482442 21 H 3.987277 4.313675 4.536239 4.275584 4.015715 22 H 3.604764 3.021348 2.567707 2.934887 3.601075 23 H 4.362937 3.927139 4.031104 4.431330 4.705127 6 7 8 9 10 6 O 0.000000 7 O 4.490291 0.000000 8 C 4.549451 5.203793 0.000000 9 C 5.199366 4.569382 1.401615 0.000000 10 C 4.865532 3.452227 2.403033 1.388610 0.000000 11 C 3.358600 4.899851 1.392392 2.400565 2.736268 12 C 3.474668 4.516343 2.496179 2.892402 2.558086 13 C 4.302900 3.585900 2.925672 2.515783 1.514391 14 H 4.480405 2.809200 3.392855 2.855445 2.622764 15 H 2.834333 4.441721 2.834709 3.481393 3.762495 16 H 3.134682 5.664884 2.147797 3.384776 3.816000 17 H 5.121450 6.077532 1.087640 2.157348 3.377509 18 H 6.121773 5.104390 2.156099 1.087478 2.149781 19 H 5.634599 3.207832 3.384519 2.146975 1.087427 20 H 4.108810 2.837732 3.828827 3.382130 2.156376 21 H 5.272793 4.369721 3.525702 3.001993 2.112707 22 H 2.772233 4.496326 3.398997 3.868657 3.380437 23 H 4.333312 5.512453 2.873163 3.346718 3.203641 11 12 13 14 15 11 C 0.000000 12 C 1.521912 0.000000 13 C 2.566945 1.560877 0.000000 14 H 3.670475 4.177370 3.643579 0.000000 15 H 2.493211 3.597222 4.128955 2.660263 0.000000 16 H 1.087336 2.230809 3.546114 4.406981 2.545185 17 H 2.156732 3.471504 4.012639 3.920986 3.049421 18 H 3.377635 3.977178 3.487420 3.082124 4.069796 19 H 3.811605 3.543624 2.221760 2.726903 4.521057 20 H 3.297456 2.215265 1.092940 3.714219 4.400505 21 H 3.325261 2.184212 1.097424 4.568445 5.160616 22 H 2.166422 1.091242 2.214345 4.601573 3.756349 23 H 2.105846 1.098215 2.180897 5.140809 4.488978 16 17 18 19 20 16 H 0.000000 17 H 2.479218 0.000000 18 H 4.270620 2.474789 0.000000 19 H 4.883705 4.265126 2.472595 0.000000 20 H 4.176436 4.907378 4.290523 2.513933 0.000000 21 H 4.272225 4.569106 3.849673 2.567266 1.740043 22 H 2.499083 4.302420 4.954361 4.274237 2.382831 23 H 2.604890 3.727710 4.367146 4.160142 2.953627 21 22 23 21 H 0.000000 22 H 2.860906 0.000000 23 H 2.285222 1.747817 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441898 -0.720483 -1.106252 2 6 0 0.377503 0.673197 -1.114658 3 6 0 1.444211 1.164278 -0.191067 4 8 0 2.038943 0.043911 0.398006 5 6 0 1.526155 -1.120127 -0.196187 6 8 0 1.792804 2.281087 0.083483 7 8 0 1.963915 -2.205939 0.077431 8 6 0 -2.347141 0.588713 -0.749721 9 6 0 -2.328346 -0.807660 -0.630075 10 6 0 -1.389758 -1.397171 0.206446 11 6 0 -1.426866 1.330007 -0.013289 12 6 0 -1.090806 0.850146 1.391350 13 6 0 -0.971547 -0.703293 1.485904 14 1 0 0.158096 -1.382858 -1.910825 15 1 0 0.117308 1.276434 -1.970010 16 1 0 -1.326993 2.396723 -0.198877 17 1 0 -2.896873 1.050818 -1.566553 18 1 0 -2.872435 -1.414369 -1.350130 19 1 0 -1.231579 -2.472313 0.167128 20 1 0 0.031613 -1.019051 1.783369 21 1 0 -1.635549 -1.069733 2.279101 22 1 0 -0.200030 1.352468 1.772138 23 1 0 -1.920675 1.183752 2.028609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1972038 0.8572808 0.6595515 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1617325978 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 0.017857 -0.000726 -0.014189 Ang= 2.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678764647 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001865827 0.003003608 -0.002551392 2 6 -0.001411395 -0.005668560 0.002541196 3 6 0.001852031 0.004930634 -0.001054725 4 8 0.000181722 -0.002560932 0.000239121 5 6 -0.000265946 -0.001146416 0.000853181 6 8 -0.000596400 0.001587803 -0.000602074 7 8 0.000134866 -0.000153139 -0.000155619 8 6 -0.001208024 0.001542406 -0.000407192 9 6 -0.001407481 0.001765871 -0.000066557 10 6 0.001886516 -0.001475711 0.001643407 11 6 0.003453560 -0.001905969 0.000357809 12 6 -0.002091039 0.002290222 -0.001130586 13 6 -0.001419040 0.000165615 0.001185144 14 1 -0.000570932 0.000084091 -0.000816446 15 1 -0.002009224 -0.000252281 0.000464235 16 1 0.000173666 -0.000788022 -0.000897460 17 1 -0.000077780 0.000145505 -0.000042909 18 1 0.000079265 0.000268156 0.000128031 19 1 0.000002002 -0.000121139 -0.000268418 20 1 0.000216546 -0.000640630 -0.000317702 21 1 -0.000353098 -0.000121440 -0.000394288 22 1 0.001064139 -0.000529503 0.000835657 23 1 0.000500217 -0.000420170 0.000457588 ------------------------------------------------------------------- Cartesian Forces: Max 0.005668560 RMS 0.001516445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003249065 RMS 0.000639841 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02157 0.00112 0.00130 0.00442 0.00880 Eigenvalues --- 0.00964 0.01174 0.01264 0.01305 0.01536 Eigenvalues --- 0.01814 0.01890 0.02150 0.02193 0.02478 Eigenvalues --- 0.02947 0.03247 0.03359 0.03806 0.03963 Eigenvalues --- 0.04351 0.04646 0.04686 0.04919 0.05070 Eigenvalues --- 0.05616 0.06281 0.07446 0.08225 0.08658 Eigenvalues --- 0.09406 0.09869 0.10754 0.11090 0.11305 Eigenvalues --- 0.12703 0.13535 0.15761 0.16806 0.18579 Eigenvalues --- 0.19310 0.21563 0.22768 0.23509 0.25916 Eigenvalues --- 0.26985 0.29976 0.30319 0.31166 0.32390 Eigenvalues --- 0.33145 0.33220 0.33719 0.34432 0.35059 Eigenvalues --- 0.35292 0.35778 0.36160 0.36492 0.37912 Eigenvalues --- 0.41678 0.92663 0.937591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D3 1 0.53699 0.43501 0.20991 -0.17443 0.14466 D8 D14 D15 D68 D61 1 -0.14320 0.14001 0.13904 -0.13267 0.13012 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07015 -0.07450 -0.00129 -0.02157 2 R2 0.01666 -0.00261 -0.00020 0.00112 3 R3 -0.30756 0.53699 0.00088 0.00130 4 R4 0.00594 -0.00755 0.00031 0.00442 5 R5 0.00295 0.02579 0.00029 0.00880 6 R6 -0.26993 0.43501 -0.00028 0.00964 7 R7 0.01183 -0.00807 0.00042 0.01174 8 R8 0.00239 -0.01064 0.00028 0.01264 9 R9 -0.00116 0.00027 0.00016 0.01305 10 R10 0.23503 0.01479 0.00009 0.01536 11 R11 0.00028 0.00294 0.00046 0.01814 12 R12 -0.00132 0.00111 0.00068 0.01890 13 R13 -0.05135 0.10851 0.00039 0.02150 14 R14 0.06317 -0.08383 0.00042 0.02193 15 R15 -0.00049 0.00038 0.00007 0.02478 16 R16 0.05984 -0.09000 -0.00002 0.02947 17 R17 -0.00045 -0.00101 0.00077 0.03247 18 R18 0.04779 -0.01458 0.00014 0.03359 19 R19 0.00224 0.00132 -0.00084 0.03806 20 R20 0.02184 -0.02578 0.00032 0.03963 21 R21 0.03721 0.20991 0.00023 0.04351 22 R22 0.00227 0.00124 0.00074 0.04646 23 R23 0.00134 0.01248 0.00023 0.04686 24 R24 0.00725 -0.00481 0.00021 0.04919 25 R25 -0.00154 0.00045 -0.00001 0.05070 26 R26 0.00085 0.00193 -0.00048 0.05616 27 R27 -0.00250 0.00223 0.00123 0.06281 28 A1 -0.00941 0.00939 0.00133 0.07446 29 A2 0.02113 -0.03365 -0.00080 0.08225 30 A3 -0.05897 0.03887 -0.00160 0.08658 31 A4 0.02009 -0.00900 0.00025 0.09406 32 A5 -0.01838 0.03061 -0.00007 0.09869 33 A6 0.12675 -0.10843 -0.00072 0.10754 34 A7 -0.01259 0.00574 -0.00032 0.11090 35 A8 -0.01535 0.00907 0.00193 0.11305 36 A9 -0.05938 0.02113 -0.00141 0.12703 37 A10 0.01684 -0.03304 -0.00163 0.13535 38 A11 -0.02560 0.05135 0.00150 0.15761 39 A12 0.15213 -0.09875 -0.00238 0.16806 40 A13 0.01079 -0.00176 -0.00254 0.18579 41 A14 -0.00810 0.00299 -0.00333 0.19310 42 A15 -0.02428 0.01899 -0.00242 0.21563 43 A16 -0.00269 -0.00140 -0.00234 0.22768 44 A17 -0.00515 0.02273 0.00070 0.23509 45 A18 0.02524 -0.04301 -0.00049 0.25916 46 A19 0.00976 -0.01358 0.00088 0.26985 47 A20 0.00302 0.00517 -0.00083 0.29976 48 A21 -0.00383 -0.00304 0.00055 0.30319 49 A22 0.00079 -0.00215 -0.00099 0.31166 50 A23 -0.01462 0.02656 -0.00041 0.32390 51 A24 0.02719 -0.02355 0.00019 0.33145 52 A25 0.00631 -0.00262 -0.00016 0.33220 53 A26 -0.02232 0.00899 0.00054 0.33719 54 A27 0.01796 -0.01701 0.00044 0.34432 55 A28 0.00825 0.00649 -0.00038 0.35059 56 A29 0.04826 -0.02862 -0.00041 0.35292 57 A30 0.09770 -0.08066 -0.00100 0.35778 58 A31 0.03320 -0.01891 -0.00027 0.36160 59 A32 -0.04730 0.03040 -0.00149 0.36492 60 A33 -0.01100 0.01461 0.00148 0.37912 61 A34 -0.01139 0.00480 0.00228 0.41678 62 A35 0.01722 -0.03166 -0.00146 0.92663 63 A36 0.10746 -0.06907 -0.00114 0.93759 64 A37 0.03368 -0.04644 0.000001000.00000 65 A38 -0.04053 0.03337 0.000001000.00000 66 A39 0.00565 -0.02987 0.000001000.00000 67 A40 -0.01859 -0.00211 0.000001000.00000 68 A41 0.10801 -0.08824 0.000001000.00000 69 A42 -0.01733 0.03971 0.000001000.00000 70 A43 0.04017 -0.02961 0.000001000.00000 71 A44 -0.01408 0.02204 0.000001000.00000 72 A45 -0.00038 0.01265 0.000001000.00000 73 A46 0.01228 -0.02013 0.000001000.00000 74 A47 -0.01403 -0.00242 0.000001000.00000 75 A48 0.02089 -0.00999 0.000001000.00000 76 A49 -0.00156 -0.00566 0.000001000.00000 77 A50 -0.02567 0.02009 0.000001000.00000 78 A51 -0.02257 0.00763 0.000001000.00000 79 A52 0.04762 -0.01619 0.000001000.00000 80 A53 -0.00751 -0.00215 0.000001000.00000 81 A54 0.00653 -0.00821 0.000001000.00000 82 A55 0.00729 -0.00394 0.000001000.00000 83 A56 -0.14879 0.12050 0.000001000.00000 84 A57 -0.07233 0.06789 0.000001000.00000 85 D1 -0.00302 -0.00021 0.000001000.00000 86 D2 -0.00982 0.03101 0.000001000.00000 87 D3 -0.16826 0.14466 0.000001000.00000 88 D4 0.02446 -0.02044 0.000001000.00000 89 D5 0.01766 0.01079 0.000001000.00000 90 D6 -0.14078 0.12444 0.000001000.00000 91 D7 0.18321 -0.17443 0.000001000.00000 92 D8 0.17642 -0.14320 0.000001000.00000 93 D9 0.01797 -0.02956 0.000001000.00000 94 D10 -0.00509 -0.02249 0.000001000.00000 95 D11 -0.00708 -0.02347 0.000001000.00000 96 D12 -0.03342 0.01505 0.000001000.00000 97 D13 -0.03540 0.01407 0.000001000.00000 98 D14 -0.18897 0.14001 0.000001000.00000 99 D15 -0.19095 0.13904 0.000001000.00000 100 D16 -0.01595 -0.00473 0.000001000.00000 101 D17 0.00810 -0.01787 0.000001000.00000 102 D18 -0.01101 0.00077 0.000001000.00000 103 D19 -0.01350 -0.00673 0.000001000.00000 104 D20 0.01055 -0.01988 0.000001000.00000 105 D21 -0.00855 -0.00124 0.000001000.00000 106 D22 -0.00487 0.00211 0.000001000.00000 107 D23 0.01918 -0.01104 0.000001000.00000 108 D24 0.00008 0.00761 0.000001000.00000 109 D25 0.01003 0.02269 0.000001000.00000 110 D26 0.01025 0.03335 0.000001000.00000 111 D27 0.02261 -0.00709 0.000001000.00000 112 D28 -0.00402 0.02088 0.000001000.00000 113 D29 -0.00380 0.03154 0.000001000.00000 114 D30 0.17670 -0.10026 0.000001000.00000 115 D31 0.17692 -0.08960 0.000001000.00000 116 D32 0.18928 -0.13004 0.000001000.00000 117 D33 -0.02818 0.00158 0.000001000.00000 118 D34 -0.03925 0.01045 0.000001000.00000 119 D35 -0.02023 0.02104 0.000001000.00000 120 D36 -0.01661 0.00708 0.000001000.00000 121 D37 -0.02769 0.01595 0.000001000.00000 122 D38 -0.00866 0.02654 0.000001000.00000 123 D39 -0.02686 -0.01883 0.000001000.00000 124 D40 -0.03794 -0.00995 0.000001000.00000 125 D41 -0.01891 0.00063 0.000001000.00000 126 D42 0.07906 -0.05885 0.000001000.00000 127 D43 -0.10149 0.08590 0.000001000.00000 128 D44 -0.01198 -0.03905 0.000001000.00000 129 D45 -0.01226 -0.04847 0.000001000.00000 130 D46 -0.03882 -0.01200 0.000001000.00000 131 D47 -0.02066 -0.01630 0.000001000.00000 132 D48 -0.03070 -0.01596 0.000001000.00000 133 D49 -0.02770 -0.01422 0.000001000.00000 134 D50 0.01077 0.03844 0.000001000.00000 135 D51 0.01257 0.03933 0.000001000.00000 136 D52 -0.06017 -0.00470 0.000001000.00000 137 D53 -0.07876 0.00117 0.000001000.00000 138 D54 0.02385 -0.00323 0.000001000.00000 139 D55 0.00526 0.00263 0.000001000.00000 140 D56 0.02504 0.03891 0.000001000.00000 141 D57 -0.09887 0.12854 0.000001000.00000 142 D58 0.01816 0.01594 0.000001000.00000 143 D59 0.07047 -0.03543 0.000001000.00000 144 D60 -0.06267 0.04049 0.000001000.00000 145 D61 -0.18658 0.13012 0.000001000.00000 146 D62 -0.06954 0.01752 0.000001000.00000 147 D63 -0.01724 -0.03385 0.000001000.00000 148 D64 0.05991 -0.01723 0.000001000.00000 149 D65 0.19479 -0.12336 0.000001000.00000 150 D66 -0.00569 0.01919 0.000001000.00000 151 D67 0.07999 -0.02654 0.000001000.00000 152 D68 0.21486 -0.13267 0.000001000.00000 153 D69 0.01438 0.00988 0.000001000.00000 154 D70 -0.04884 0.03475 0.000001000.00000 155 D71 -0.00144 0.01622 0.000001000.00000 156 D72 -0.02475 0.02588 0.000001000.00000 157 D73 -0.15448 0.11065 0.000001000.00000 158 D74 -0.10709 0.09211 0.000001000.00000 159 D75 -0.13039 0.10177 0.000001000.00000 160 D76 0.03890 -0.02910 0.000001000.00000 161 D77 0.08630 -0.04763 0.000001000.00000 162 D78 0.06299 -0.03797 0.000001000.00000 163 D79 0.05077 -0.05767 0.000001000.00000 164 D80 0.02060 -0.03339 0.000001000.00000 165 D81 0.02533 -0.04496 0.000001000.00000 166 D82 0.12114 -0.12475 0.000001000.00000 167 D83 0.09097 -0.10047 0.000001000.00000 168 D84 0.09570 -0.11204 0.000001000.00000 169 D85 0.06187 -0.03912 0.000001000.00000 170 D86 0.03170 -0.01485 0.000001000.00000 171 D87 0.03643 -0.02641 0.000001000.00000 172 D88 -0.04324 0.02243 0.000001000.00000 173 D89 -0.07341 0.04671 0.000001000.00000 174 D90 -0.06868 0.03514 0.000001000.00000 175 D91 -0.03147 -0.00426 0.000001000.00000 176 D92 -0.02995 -0.02663 0.000001000.00000 177 D93 -0.00647 -0.01191 0.000001000.00000 178 D94 0.00234 0.00402 0.000001000.00000 179 D95 -0.05409 0.02836 0.000001000.00000 180 D96 -0.04550 0.01716 0.000001000.00000 181 D97 0.02554 -0.02879 0.000001000.00000 182 D98 -0.03090 -0.00445 0.000001000.00000 183 D99 -0.02230 -0.01565 0.000001000.00000 184 D100 0.02263 -0.01415 0.000001000.00000 185 D101 -0.03380 0.01020 0.000001000.00000 186 D102 -0.02521 -0.00100 0.000001000.00000 187 D103 0.08465 -0.04945 0.000001000.00000 188 D104 0.05462 -0.01194 0.000001000.00000 189 D105 0.07124 -0.02883 0.000001000.00000 RFO step: Lambda0=7.738777584D-05 Lambda=-9.27010439D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03151203 RMS(Int)= 0.00062755 Iteration 2 RMS(Cart)= 0.00069535 RMS(Int)= 0.00023437 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00023437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63653 0.00268 0.00000 0.00667 0.00662 2.64315 R2 2.77960 0.00126 0.00000 0.01239 0.01225 2.79184 R3 4.44630 -0.00161 0.00000 -0.06281 -0.06279 4.38351 R4 2.04110 0.00011 0.00000 -0.00042 -0.00042 2.04068 R5 2.82326 -0.00325 0.00000 -0.02397 -0.02399 2.79927 R6 4.18316 -0.00031 0.00000 0.10032 0.09988 4.28303 R7 2.03812 0.00139 0.00000 0.00396 0.00384 2.04196 R8 2.64287 -0.00097 0.00000 -0.00088 -0.00087 2.64201 R9 2.27094 -0.00138 0.00000 0.00084 0.00084 2.27178 R10 4.85226 0.00020 0.00000 -0.02905 -0.02893 4.82333 R11 2.65303 -0.00001 0.00000 -0.00361 -0.00379 2.64924 R12 2.27199 0.00009 0.00000 -0.00020 -0.00020 2.27179 R13 2.64867 0.00055 0.00000 0.00392 0.00437 2.65304 R14 2.63124 0.00248 0.00000 -0.00021 -0.00002 2.63122 R15 2.05534 0.00012 0.00000 0.00010 0.00010 2.05545 R16 2.62409 0.00193 0.00000 0.00331 0.00355 2.62764 R17 2.05504 0.00022 0.00000 0.00040 0.00040 2.05544 R18 2.86178 -0.00028 0.00000 -0.00137 -0.00135 2.86044 R19 2.05494 -0.00004 0.00000 0.00013 0.00013 2.05507 R20 2.87600 -0.00188 0.00000 -0.01351 -0.01374 2.86226 R21 4.71149 0.00028 0.00000 0.07092 0.07115 4.78264 R22 2.05477 -0.00008 0.00000 0.00021 0.00021 2.05498 R23 2.94963 -0.00141 0.00000 -0.00615 -0.00645 2.94318 R24 2.06215 0.00104 0.00000 0.00440 0.00466 2.06681 R25 2.07532 -0.00039 0.00000 -0.00070 -0.00070 2.07463 R26 2.06536 0.00017 0.00000 0.00098 0.00098 2.06634 R27 2.07383 0.00033 0.00000 0.00133 0.00133 2.07516 A1 1.88510 -0.00105 0.00000 -0.00989 -0.00961 1.87549 A2 1.82835 0.00016 0.00000 0.02381 0.02340 1.85175 A3 2.20927 0.00046 0.00000 -0.00027 -0.00049 2.20878 A4 1.72189 0.00049 0.00000 0.00491 0.00490 1.72678 A5 2.08053 0.00061 0.00000 0.00407 0.00401 2.08454 A6 1.60547 -0.00055 0.00000 -0.01434 -0.01401 1.59146 A7 1.86676 -0.00072 0.00000 0.00204 0.00177 1.86853 A8 1.90817 -0.00058 0.00000 -0.02750 -0.02756 1.88061 A9 2.18294 0.00076 0.00000 0.02128 0.02056 2.20350 A10 1.74861 0.00058 0.00000 -0.01024 -0.01045 1.73816 A11 2.06995 0.00002 0.00000 0.00632 0.00600 2.07594 A12 1.60279 -0.00005 0.00000 -0.01181 -0.01142 1.59136 A13 1.87622 0.00250 0.00000 0.01198 0.01205 1.88826 A14 2.28342 -0.00199 0.00000 -0.00976 -0.00997 2.27344 A15 1.61035 0.00008 0.00000 0.00570 0.00538 1.61572 A16 2.12339 -0.00051 0.00000 -0.00229 -0.00215 2.12124 A17 1.57978 -0.00016 0.00000 -0.05803 -0.05774 1.52204 A18 1.51373 -0.00026 0.00000 0.03765 0.03808 1.55181 A19 1.90775 -0.00120 0.00000 -0.00915 -0.00909 1.89867 A20 1.88161 0.00046 0.00000 0.00400 0.00381 1.88542 A21 2.28443 -0.00007 0.00000 -0.00532 -0.00523 2.27919 A22 2.11706 -0.00038 0.00000 0.00125 0.00133 2.11839 A23 2.06734 -0.00038 0.00000 0.00052 0.00028 2.06762 A24 2.08767 0.00017 0.00000 0.00045 0.00057 2.08824 A25 2.10026 0.00025 0.00000 -0.00098 -0.00086 2.09940 A26 2.07537 -0.00061 0.00000 -0.00447 -0.00465 2.07072 A27 2.08586 0.00049 0.00000 0.00267 0.00277 2.08863 A28 2.09464 0.00020 0.00000 0.00154 0.00162 2.09625 A29 1.63884 -0.00003 0.00000 0.00660 0.00650 1.64534 A30 1.69572 0.00012 0.00000 0.01966 0.01963 1.71535 A31 1.72232 -0.00007 0.00000 -0.00158 -0.00144 1.72088 A32 2.09567 0.00005 0.00000 -0.00409 -0.00440 2.09127 A33 2.09010 -0.00016 0.00000 -0.00202 -0.00191 2.08819 A34 2.03017 0.00010 0.00000 -0.00346 -0.00359 2.02658 A35 1.68869 -0.00020 0.00000 -0.02443 -0.02439 1.66430 A36 1.75754 0.00026 0.00000 -0.01399 -0.01397 1.74357 A37 1.70247 0.00021 0.00000 0.01130 0.01145 1.71392 A38 2.05581 0.00014 0.00000 0.01997 0.01951 2.07532 A39 1.55362 -0.00028 0.00000 -0.03221 -0.03201 1.52161 A40 2.08602 0.00012 0.00000 0.00149 0.00166 2.08768 A41 2.19052 0.00053 0.00000 -0.01754 -0.01766 2.17285 A42 2.03372 -0.00038 0.00000 -0.00823 -0.00832 2.02541 A43 1.40021 0.00004 0.00000 0.02356 0.02364 1.42385 A44 1.96772 0.00061 0.00000 0.00279 0.00211 1.96983 A45 1.93603 -0.00046 0.00000 -0.00086 -0.00087 1.93516 A46 1.84722 -0.00002 0.00000 0.00647 0.00668 1.85390 A47 1.95478 -0.00012 0.00000 -0.00439 -0.00400 1.95079 A48 1.90171 -0.00016 0.00000 0.00277 0.00294 1.90465 A49 1.84889 0.00013 0.00000 -0.00664 -0.00674 1.84214 A50 1.96462 0.00038 0.00000 0.00514 0.00447 1.96910 A51 1.92948 0.00016 0.00000 0.00339 0.00359 1.93307 A52 1.86562 0.00004 0.00000 -0.00499 -0.00476 1.86086 A53 1.95427 -0.00034 0.00000 -0.00370 -0.00357 1.95070 A54 1.90697 -0.00030 0.00000 -0.00136 -0.00110 1.90587 A55 1.83606 0.00004 0.00000 0.00105 0.00095 1.83701 A56 1.09169 -0.00025 0.00000 0.01792 0.01752 1.10921 A57 1.79485 -0.00048 0.00000 0.03530 0.03496 1.82981 D1 0.00064 0.00000 0.00000 0.00114 0.00108 0.00172 D2 -1.87792 -0.00008 0.00000 0.02378 0.02380 -1.85412 D3 2.54263 0.00003 0.00000 0.05052 0.05105 2.59369 D4 1.82339 0.00023 0.00000 0.01268 0.01242 1.83581 D5 -0.05517 0.00015 0.00000 0.03532 0.03514 -0.02003 D6 -1.91780 0.00027 0.00000 0.06206 0.06239 -1.85541 D7 -2.64648 -0.00015 0.00000 0.01330 0.01302 -2.63346 D8 1.75814 -0.00023 0.00000 0.03594 0.03575 1.79389 D9 -0.10449 -0.00012 0.00000 0.06268 0.06300 -0.04149 D10 0.06764 0.00004 0.00000 0.00394 0.00408 0.07172 D11 -3.08880 -0.00009 0.00000 -0.00180 -0.00193 -3.09074 D12 -1.82933 -0.00005 0.00000 -0.02117 -0.02059 -1.84992 D13 1.29741 -0.00018 0.00000 -0.02691 -0.02660 1.27081 D14 2.75744 0.00018 0.00000 -0.00821 -0.00797 2.74947 D15 -0.39900 0.00005 0.00000 -0.01395 -0.01398 -0.41299 D16 1.05457 0.00069 0.00000 -0.02134 -0.02181 1.03276 D17 -1.05697 0.00063 0.00000 -0.02145 -0.02185 -1.07882 D18 -3.11845 0.00051 0.00000 -0.02224 -0.02259 -3.14104 D19 2.99737 -0.00022 0.00000 -0.02388 -0.02398 2.97340 D20 0.88584 -0.00028 0.00000 -0.02399 -0.02402 0.86182 D21 -1.17564 -0.00040 0.00000 -0.02478 -0.02476 -1.20040 D22 -1.19240 0.00035 0.00000 -0.02190 -0.02202 -1.21442 D23 2.97925 0.00029 0.00000 -0.02202 -0.02207 2.95718 D24 0.91777 0.00017 0.00000 -0.02281 -0.02281 0.89497 D25 -0.06886 -0.00011 0.00000 -0.00596 -0.00602 -0.07487 D26 3.09209 0.00020 0.00000 -0.00205 -0.00195 3.09014 D27 -1.66156 -0.00008 0.00000 0.05259 0.05248 -1.60908 D28 1.92045 -0.00075 0.00000 -0.03969 -0.03984 1.88062 D29 -1.20179 -0.00044 0.00000 -0.03578 -0.03577 -1.23755 D30 -2.65653 -0.00046 0.00000 -0.05775 -0.05771 -2.71424 D31 0.50442 -0.00015 0.00000 -0.05384 -0.05364 0.45078 D32 2.03396 -0.00043 0.00000 0.00080 0.00079 2.03474 D33 -0.96049 -0.00066 0.00000 -0.03804 -0.03776 -0.99825 D34 1.13410 -0.00051 0.00000 -0.02758 -0.02728 1.10682 D35 -3.07369 -0.00078 0.00000 -0.03652 -0.03635 -3.11003 D36 -2.91793 0.00007 0.00000 -0.02641 -0.02633 -2.94426 D37 -0.82334 0.00022 0.00000 -0.01595 -0.01585 -0.83919 D38 1.25206 -0.00005 0.00000 -0.02490 -0.02492 1.22714 D39 1.27967 -0.00002 0.00000 -0.02883 -0.02866 1.25101 D40 -2.90893 0.00013 0.00000 -0.01837 -0.01818 -2.92710 D41 -0.83352 -0.00015 0.00000 -0.02731 -0.02724 -0.86077 D42 2.01211 -0.00050 0.00000 -0.03663 -0.03718 1.97493 D43 -1.79160 -0.00064 0.00000 0.01748 0.01763 -1.77397 D44 0.11263 0.00012 0.00000 0.00824 0.00838 0.12102 D45 -3.04616 -0.00018 0.00000 0.00465 0.00462 -3.04155 D46 1.72774 0.00021 0.00000 -0.00384 -0.00462 1.72312 D47 0.17919 0.00085 0.00000 -0.04414 -0.04449 0.13470 D48 -1.69766 -0.00164 0.00000 -0.05369 -0.05432 -1.75197 D49 2.46171 -0.00114 0.00000 -0.05404 -0.05367 2.40804 D50 -0.11272 0.00001 0.00000 -0.00698 -0.00708 -0.11981 D51 3.04201 0.00013 0.00000 -0.00183 -0.00167 3.04035 D52 -0.00890 0.00021 0.00000 0.00571 0.00569 -0.00321 D53 -2.90161 -0.00016 0.00000 0.00665 0.00661 -2.89501 D54 2.88201 0.00046 0.00000 0.00553 0.00552 2.88753 D55 -0.01071 0.00008 0.00000 0.00647 0.00644 -0.00427 D56 1.19544 0.00032 0.00000 -0.00362 -0.00384 1.19160 D57 -0.65265 0.00010 0.00000 0.02141 0.02177 -0.63088 D58 1.62254 0.00060 0.00000 -0.01309 -0.01318 1.60936 D59 2.98703 0.00047 0.00000 -0.00478 -0.00477 2.98226 D60 -1.69360 0.00009 0.00000 -0.00365 -0.00389 -1.69749 D61 2.74150 -0.00013 0.00000 0.02138 0.02172 2.76322 D62 -1.26650 0.00037 0.00000 -0.01312 -0.01323 -1.27973 D63 0.09799 0.00024 0.00000 -0.00482 -0.00482 0.09317 D64 -1.15022 -0.00067 0.00000 -0.02335 -0.02329 -1.17351 D65 0.60541 -0.00054 0.00000 0.00288 0.00274 0.60816 D66 -2.93589 -0.00054 0.00000 -0.02507 -0.02513 -2.96102 D67 1.74122 -0.00025 0.00000 -0.02413 -0.02406 1.71716 D68 -2.78633 -0.00012 0.00000 0.00210 0.00198 -2.78435 D69 -0.04445 -0.00012 0.00000 -0.02585 -0.02590 -0.07035 D70 1.22755 -0.00002 0.00000 -0.02888 -0.02913 1.19842 D71 -0.97243 0.00001 0.00000 -0.03058 -0.03067 -1.00310 D72 -2.96180 -0.00014 0.00000 -0.03078 -0.03097 -2.99277 D73 -0.49575 -0.00007 0.00000 -0.04765 -0.04765 -0.54340 D74 -2.69573 -0.00003 0.00000 -0.04935 -0.04919 -2.74492 D75 1.59809 -0.00019 0.00000 -0.04956 -0.04949 1.54860 D76 3.03232 -0.00001 0.00000 -0.02095 -0.02111 3.01121 D77 0.83234 0.00003 0.00000 -0.02265 -0.02265 0.80969 D78 -1.15703 -0.00013 0.00000 -0.02285 -0.02295 -1.17998 D79 -1.11462 0.00005 0.00000 -0.03278 -0.03241 -1.14703 D80 1.09366 -0.00001 0.00000 -0.03715 -0.03681 1.05685 D81 3.09128 -0.00008 0.00000 -0.04183 -0.04150 3.04978 D82 0.69328 0.00001 0.00000 -0.06329 -0.06342 0.62986 D83 2.90155 -0.00005 0.00000 -0.06767 -0.06781 2.83374 D84 -1.38401 -0.00013 0.00000 -0.07234 -0.07251 -1.45652 D85 -1.23739 -0.00014 0.00000 -0.02010 -0.02010 -1.25749 D86 0.97088 -0.00020 0.00000 -0.02447 -0.02450 0.94639 D87 2.96851 -0.00028 0.00000 -0.02915 -0.02919 2.93932 D88 -2.93153 -0.00021 0.00000 -0.03542 -0.03532 -2.96685 D89 -0.72325 -0.00027 0.00000 -0.03980 -0.03972 -0.76297 D90 1.27437 -0.00035 0.00000 -0.04447 -0.04441 1.22996 D91 -1.88380 0.00007 0.00000 -0.01604 -0.01619 -1.90000 D92 0.28204 0.00025 0.00000 -0.02532 -0.02480 0.25724 D93 2.30150 -0.00011 0.00000 -0.02147 -0.02132 2.28017 D94 -0.12864 0.00001 0.00000 0.07283 0.07283 -0.05581 D95 2.05790 0.00025 0.00000 0.07848 0.07833 2.13623 D96 -2.19840 -0.00008 0.00000 0.07676 0.07672 -2.12168 D97 -2.32686 0.00024 0.00000 0.07531 0.07555 -2.25130 D98 -0.14031 0.00049 0.00000 0.08096 0.08105 -0.05926 D99 1.88657 0.00015 0.00000 0.07924 0.07944 1.96601 D100 1.91667 0.00025 0.00000 0.08432 0.08435 2.00102 D101 -2.17998 0.00050 0.00000 0.08998 0.08985 -2.09013 D102 -0.15309 0.00016 0.00000 0.08825 0.08824 -0.06485 D103 -0.82118 -0.00042 0.00000 0.02217 0.02243 -0.79875 D104 1.39423 -0.00007 0.00000 0.02177 0.02143 1.41566 D105 -2.81776 -0.00025 0.00000 0.01862 0.01869 -2.79906 Item Value Threshold Converged? Maximum Force 0.003249 0.000015 NO RMS Force 0.000640 0.000010 NO Maximum Displacement 0.120874 0.000060 NO RMS Displacement 0.031550 0.000040 NO Predicted change in Energy=-5.084798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631878 0.789154 0.187750 2 6 0 -1.625412 -0.110357 0.587900 3 6 0 -0.938402 -1.334790 1.060193 4 8 0 0.433373 -1.177822 0.840544 5 6 0 0.673775 0.132859 0.405001 6 8 0 -1.387690 -2.343180 1.536132 7 8 0 1.792111 0.544835 0.247416 8 6 0 -2.987514 0.314835 -1.784623 9 6 0 -1.982458 1.191933 -2.222310 10 6 0 -0.656166 0.784238 -2.131770 11 6 0 -2.611140 -0.927951 -1.282080 12 6 0 -1.431350 -1.643534 -1.906723 13 6 0 -0.299202 -0.670397 -2.350490 14 1 0 -0.694010 1.867051 0.208430 15 1 0 -2.586765 0.145566 1.009697 16 1 0 -3.353789 -1.560771 -0.801920 17 1 0 -3.995598 0.689716 -1.622421 18 1 0 -2.220713 2.238307 -2.399530 19 1 0 0.140742 1.503843 -2.304253 20 1 0 0.653770 -0.911787 -1.871708 21 1 0 -0.120409 -0.791458 -3.427182 22 1 0 -1.055406 -2.427683 -1.243416 23 1 0 -1.822244 -2.166903 -2.789078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398696 0.000000 3 C 2.316517 1.481310 0.000000 4 O 2.330214 2.332790 1.398089 0.000000 5 C 1.477380 2.319239 2.276485 1.401918 0.000000 6 O 3.492979 2.437448 1.202176 2.271161 3.414654 7 O 2.437002 3.496380 3.413107 2.272777 1.202178 8 C 3.108738 2.768569 3.874674 4.563112 4.269965 9 C 2.791897 3.117808 4.271909 4.564325 3.883295 10 C 2.319653 3.022639 3.841688 3.724437 2.937388 11 C 3.004385 2.266483 2.906856 3.719816 3.842164 12 C 3.308164 2.934525 3.023394 3.352843 3.595997 13 C 2.946799 3.272097 3.533094 3.313132 3.030616 14 H 1.079884 2.218479 3.322199 3.307841 2.217408 15 H 2.216165 1.080559 2.216101 3.301697 3.316164 16 H 3.729664 2.650017 3.058207 4.145713 4.532804 17 H 3.821155 3.338176 4.543291 5.400897 5.120896 18 H 3.364292 3.846472 5.136246 5.404831 4.547128 19 H 2.705144 3.753597 4.532316 4.143273 3.082820 20 H 2.964365 3.447700 3.363033 2.734166 2.505012 21 H 3.978400 4.341638 4.593567 4.320815 4.021283 22 H 3.546217 3.008093 2.552395 2.849826 3.501959 23 H 4.360820 3.958801 4.036146 4.386371 4.660596 6 7 8 9 10 6 O 0.000000 7 O 4.484702 0.000000 8 C 4.544435 5.198740 0.000000 9 C 5.193906 4.556935 1.403926 0.000000 10 C 4.875384 3.422266 2.403337 1.390490 0.000000 11 C 3.382605 4.888463 1.392380 2.402745 2.734133 12 C 3.513496 4.451963 2.504349 2.905717 2.558444 13 C 4.369078 3.549576 2.918545 2.513574 1.513679 14 H 4.468783 2.816128 3.412007 2.832734 2.578847 15 H 2.812254 4.462628 2.827981 3.450499 3.742182 16 H 3.153442 5.658177 2.148897 3.387541 3.813756 17 H 5.096675 6.083984 1.087695 2.159820 3.379375 18 H 6.096998 5.096757 2.160056 1.087691 2.152631 19 H 5.646614 3.187120 3.386700 2.147552 1.087495 20 H 4.222537 2.812161 3.843323 3.390908 2.158719 21 H 5.352413 4.352709 3.484562 2.975362 2.109015 22 H 2.800614 4.377990 3.398138 3.862548 3.356337 23 H 4.350557 5.444022 2.919898 3.410084 3.240528 11 12 13 14 15 11 C 0.000000 12 C 1.514643 0.000000 13 C 2.559862 1.557462 0.000000 14 H 3.702572 4.164343 3.625270 0.000000 15 H 2.530864 3.611284 4.146034 2.681055 0.000000 16 H 1.087447 2.218831 3.538551 4.454794 2.604202 17 H 2.156247 3.478542 4.005414 3.954569 3.034626 18 H 3.380284 3.991823 3.486427 3.044685 4.017012 19 H 3.811996 3.540549 2.218785 2.672509 4.501830 20 H 3.317764 2.210069 1.093461 3.723630 4.463357 21 H 3.289960 2.180917 1.098129 4.540304 5.162056 22 H 2.161249 1.093708 2.210319 4.547878 3.747424 23 H 2.104378 1.097845 2.179804 5.150801 4.512505 16 17 18 19 20 16 H 0.000000 17 H 2.479885 0.000000 18 H 4.274250 2.480373 0.000000 19 H 4.884732 4.270481 2.474870 0.000000 20 H 4.198352 4.923777 4.297016 2.507103 0.000000 21 H 4.235397 4.524171 3.827117 2.568575 1.741646 22 H 2.495800 4.301923 4.946312 4.244177 2.369382 23 H 2.581051 3.774232 4.440316 4.190793 2.923615 21 22 23 21 H 0.000000 22 H 2.884490 0.000000 23 H 2.279313 1.745026 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427234 -0.705417 -1.114426 2 6 0 0.402507 0.693060 -1.114745 3 6 0 1.469790 1.146765 -0.193149 4 8 0 2.036911 0.018553 0.406989 5 6 0 1.503286 -1.129473 -0.195219 6 8 0 1.840738 2.257363 0.079241 7 8 0 1.911282 -2.226784 0.078059 8 6 0 -2.337750 0.660048 -0.721204 9 6 0 -2.330301 -0.743235 -0.679382 10 6 0 -1.404213 -1.380786 0.138758 11 6 0 -1.418483 1.352253 0.062711 12 6 0 -1.059203 0.802285 1.427481 13 6 0 -1.008449 -0.754040 1.458525 14 1 0 0.137979 -1.353970 -1.927973 15 1 0 0.123386 1.326997 -1.944096 16 1 0 -1.304903 2.426263 -0.064342 17 1 0 -2.876785 1.171805 -1.515324 18 1 0 -2.866819 -1.307373 -1.438966 19 1 0 -1.267477 -2.456750 0.059708 20 1 0 -0.031524 -1.121462 1.784524 21 1 0 -1.720914 -1.123696 2.207949 22 1 0 -0.129083 1.245892 1.793934 23 1 0 -1.841818 1.150475 2.114169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961919 0.8573469 0.6605488 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1335103091 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.011695 0.000683 0.008299 Ang= -1.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679249318 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000480492 -0.000606199 0.000060518 2 6 0.000661498 0.000687528 0.000247236 3 6 -0.000090535 -0.000621939 0.000016410 4 8 -0.000057588 0.000210247 -0.000122396 5 6 -0.000047292 0.000094834 0.000062972 6 8 -0.000084837 -0.000014168 0.000181404 7 8 -0.000008395 0.000046481 -0.000042301 8 6 0.000362817 -0.000024586 0.000065864 9 6 -0.000100490 -0.000191683 0.000158007 10 6 0.000199032 0.000198515 0.000273533 11 6 -0.000569179 0.000234596 -0.000214819 12 6 -0.000080227 -0.000315868 -0.000095078 13 6 0.000165505 0.000025121 -0.000247812 14 1 -0.000037903 0.000095339 -0.000223424 15 1 0.000087513 0.000060510 -0.000252246 16 1 -0.000046592 0.000038826 0.000012421 17 1 -0.000002806 -0.000033496 0.000006968 18 1 0.000003536 -0.000012750 0.000028109 19 1 0.000001361 0.000012883 0.000104355 20 1 0.000068750 -0.000031191 -0.000179883 21 1 -0.000113172 0.000107585 0.000026224 22 1 0.000145911 0.000275251 0.000060593 23 1 0.000023586 -0.000235835 0.000073347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687528 RMS 0.000223950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520007 RMS 0.000088296 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 21 22 23 24 25 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02157 0.00088 0.00195 0.00444 0.00878 Eigenvalues --- 0.00967 0.01160 0.01266 0.01305 0.01534 Eigenvalues --- 0.01815 0.01905 0.02151 0.02202 0.02479 Eigenvalues --- 0.02947 0.03257 0.03359 0.03810 0.03968 Eigenvalues --- 0.04350 0.04656 0.04684 0.04922 0.05074 Eigenvalues --- 0.05615 0.06286 0.07435 0.08231 0.08669 Eigenvalues --- 0.09406 0.09871 0.10728 0.11088 0.11290 Eigenvalues --- 0.12709 0.13534 0.15769 0.16810 0.18606 Eigenvalues --- 0.19322 0.21638 0.22796 0.23503 0.25898 Eigenvalues --- 0.26995 0.30000 0.30324 0.31223 0.32408 Eigenvalues --- 0.33148 0.33237 0.33755 0.34434 0.35059 Eigenvalues --- 0.35293 0.35779 0.36168 0.36508 0.37932 Eigenvalues --- 0.41704 0.92663 0.937611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D3 1 0.54393 0.42683 0.20979 -0.17630 0.14509 D8 D14 D15 D68 D61 1 -0.14291 0.14287 0.14117 -0.13253 0.13137 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06856 -0.07498 0.00008 -0.02157 2 R2 0.01453 -0.00368 0.00038 0.00088 3 R3 -0.29095 0.54393 -0.00023 0.00195 4 R4 0.00585 -0.00754 0.00005 0.00444 5 R5 0.00668 0.02615 0.00005 0.00878 6 R6 -0.27539 0.42683 -0.00003 0.00967 7 R7 0.01110 -0.00817 0.00004 0.01160 8 R8 0.00251 -0.01145 -0.00001 0.01266 9 R9 -0.00122 0.00023 0.00001 0.01305 10 R10 0.24322 0.01627 -0.00004 0.01534 11 R11 0.00089 0.00300 -0.00002 0.01815 12 R12 -0.00122 0.00115 -0.00007 0.01905 13 R13 -0.05199 0.10815 -0.00001 0.02151 14 R14 0.06188 -0.08291 -0.00008 0.02202 15 R15 -0.00049 0.00037 0.00006 0.02479 16 R16 0.05831 -0.09031 0.00006 0.02947 17 R17 -0.00049 -0.00098 -0.00012 0.03257 18 R18 0.04830 -0.01415 -0.00001 0.03359 19 R19 0.00217 0.00129 0.00009 0.03810 20 R20 0.02295 -0.02501 -0.00005 0.03968 21 R21 0.03454 0.20979 0.00007 0.04350 22 R22 0.00218 0.00127 -0.00018 0.04656 23 R23 0.00212 0.01319 0.00000 0.04684 24 R24 0.00570 -0.00393 0.00002 0.04922 25 R25 -0.00139 0.00040 0.00003 0.05074 26 R26 0.00067 0.00197 0.00012 0.05615 27 R27 -0.00268 0.00222 -0.00002 0.06286 28 A1 -0.00878 0.01077 0.00024 0.07435 29 A2 0.01751 -0.03417 -0.00005 0.08231 30 A3 -0.05972 0.04058 -0.00010 0.08669 31 A4 0.01782 -0.00973 -0.00011 0.09406 32 A5 -0.01910 0.03209 0.00002 0.09871 33 A6 0.12905 -0.11146 0.00003 0.10728 34 A7 -0.01167 0.00426 -0.00004 0.11088 35 A8 -0.01249 0.00998 -0.00012 0.11290 36 A9 -0.05755 0.01726 -0.00008 0.12709 37 A10 0.01613 -0.03485 -0.00003 0.13534 38 A11 -0.02192 0.04795 -0.00001 0.15769 39 A12 0.15240 -0.09438 0.00019 0.16810 40 A13 0.00793 -0.00071 0.00042 0.18606 41 A14 -0.00569 0.00206 0.00048 0.19322 42 A15 -0.02179 0.01804 0.00016 0.21638 43 A16 -0.00224 -0.00156 0.00041 0.22796 44 A17 0.00079 0.01710 -0.00018 0.23503 45 A18 0.01882 -0.03783 0.00011 0.25898 46 A19 0.01135 -0.01387 -0.00013 0.26995 47 A20 0.00291 0.00475 0.00000 0.30000 48 A21 -0.00319 -0.00254 -0.00010 0.30324 49 A22 0.00027 -0.00224 0.00018 0.31223 50 A23 -0.01422 0.02646 -0.00002 0.32408 51 A24 0.02663 -0.02333 -0.00003 0.33148 52 A25 0.00637 -0.00303 0.00009 0.33237 53 A26 -0.02095 0.00855 0.00001 0.33755 54 A27 0.01694 -0.01668 0.00009 0.34434 55 A28 0.00742 0.00680 0.00007 0.35059 56 A29 0.04684 -0.03030 0.00005 0.35293 57 A30 0.09489 -0.08183 0.00011 0.35779 58 A31 0.03296 -0.01882 0.00006 0.36168 59 A32 -0.04765 0.03207 0.00020 0.36508 60 A33 -0.01213 0.01564 -0.00006 0.37932 61 A34 -0.01273 0.00664 -0.00046 0.41704 62 A35 0.01857 -0.03097 0.00011 0.92663 63 A36 0.11012 -0.06662 0.00010 0.93761 64 A37 0.03069 -0.04633 0.000001000.00000 65 A38 -0.03983 0.03008 0.000001000.00000 66 A39 0.00868 -0.03076 0.000001000.00000 67 A40 -0.01722 -0.00356 0.000001000.00000 68 A41 0.11105 -0.08562 0.000001000.00000 69 A42 -0.01548 0.03880 0.000001000.00000 70 A43 0.03531 -0.02846 0.000001000.00000 71 A44 -0.01355 0.02120 0.000001000.00000 72 A45 -0.00145 0.01436 0.000001000.00000 73 A46 0.01119 -0.02030 0.000001000.00000 74 A47 -0.01303 -0.00322 0.000001000.00000 75 A48 0.02020 -0.00937 0.000001000.00000 76 A49 -0.00045 -0.00608 0.000001000.00000 77 A50 -0.02670 0.02003 0.000001000.00000 78 A51 -0.02328 0.00711 0.000001000.00000 79 A52 0.04910 -0.01561 0.000001000.00000 80 A53 -0.00702 -0.00203 0.000001000.00000 81 A54 0.00693 -0.00831 0.000001000.00000 82 A55 0.00694 -0.00400 0.000001000.00000 83 A56 -0.15008 0.11606 0.000001000.00000 84 A57 -0.07952 0.06806 0.000001000.00000 85 D1 -0.00279 0.00200 0.000001000.00000 86 D2 -0.01089 0.03539 0.000001000.00000 87 D3 -0.17534 0.14509 0.000001000.00000 88 D4 0.02079 -0.01852 0.000001000.00000 89 D5 0.01270 0.01487 0.000001000.00000 90 D6 -0.15175 0.12457 0.000001000.00000 91 D7 0.17892 -0.17630 0.000001000.00000 92 D8 0.17082 -0.14291 0.000001000.00000 93 D9 0.00637 -0.03322 0.000001000.00000 94 D10 -0.00562 -0.02393 0.000001000.00000 95 D11 -0.00624 -0.02563 0.000001000.00000 96 D12 -0.02914 0.01395 0.000001000.00000 97 D13 -0.02976 0.01225 0.000001000.00000 98 D14 -0.18626 0.14287 0.000001000.00000 99 D15 -0.18688 0.14117 0.000001000.00000 100 D16 -0.01128 -0.01056 0.000001000.00000 101 D17 0.01097 -0.02266 0.000001000.00000 102 D18 -0.00755 -0.00453 0.000001000.00000 103 D19 -0.00922 -0.01214 0.000001000.00000 104 D20 0.01303 -0.02424 0.000001000.00000 105 D21 -0.00550 -0.00611 0.000001000.00000 106 D22 -0.00165 -0.00215 0.000001000.00000 107 D23 0.02060 -0.01425 0.000001000.00000 108 D24 0.00208 0.00388 0.000001000.00000 109 D25 0.01024 0.02037 0.000001000.00000 110 D26 0.01038 0.03070 0.000001000.00000 111 D27 0.01628 -0.00351 0.000001000.00000 112 D28 -0.00051 0.01864 0.000001000.00000 113 D29 -0.00037 0.02896 0.000001000.00000 114 D30 0.18144 -0.10029 0.000001000.00000 115 D31 0.18159 -0.08997 0.000001000.00000 116 D32 0.18749 -0.12418 0.000001000.00000 117 D33 -0.02141 -0.00465 0.000001000.00000 118 D34 -0.03455 0.00441 0.000001000.00000 119 D35 -0.01386 0.01505 0.000001000.00000 120 D36 -0.01142 0.00193 0.000001000.00000 121 D37 -0.02456 0.01099 0.000001000.00000 122 D38 -0.00387 0.02163 0.000001000.00000 123 D39 -0.02237 -0.02342 0.000001000.00000 124 D40 -0.03551 -0.01436 0.000001000.00000 125 D41 -0.01482 -0.00372 0.000001000.00000 126 D42 0.08750 -0.05748 0.000001000.00000 127 D43 -0.10230 0.08732 0.000001000.00000 128 D44 -0.01238 -0.03764 0.000001000.00000 129 D45 -0.01258 -0.04683 0.000001000.00000 130 D46 -0.03539 -0.01302 0.000001000.00000 131 D47 -0.01506 -0.02399 0.000001000.00000 132 D48 -0.02383 -0.02315 0.000001000.00000 133 D49 -0.02024 -0.02331 0.000001000.00000 134 D50 0.01107 0.03824 0.000001000.00000 135 D51 0.01168 0.03977 0.000001000.00000 136 D52 -0.06347 -0.00167 0.000001000.00000 137 D53 -0.07961 0.00319 0.000001000.00000 138 D54 0.02016 -0.00162 0.000001000.00000 139 D55 0.00402 0.00324 0.000001000.00000 140 D56 0.02841 0.03949 0.000001000.00000 141 D57 -0.10161 0.12846 0.000001000.00000 142 D58 0.02275 0.01633 0.000001000.00000 143 D59 0.07173 -0.03429 0.000001000.00000 144 D60 -0.05874 0.04240 0.000001000.00000 145 D61 -0.18877 0.13137 0.000001000.00000 146 D62 -0.06441 0.01925 0.000001000.00000 147 D63 -0.01543 -0.03137 0.000001000.00000 148 D64 0.06376 -0.01662 0.000001000.00000 149 D65 0.19347 -0.12420 0.000001000.00000 150 D66 -0.00035 0.02036 0.000001000.00000 151 D67 0.08135 -0.02495 0.000001000.00000 152 D68 0.21106 -0.13253 0.000001000.00000 153 D69 0.01723 0.01203 0.000001000.00000 154 D70 -0.04518 0.03390 0.000001000.00000 155 D71 0.00350 0.01539 0.000001000.00000 156 D72 -0.02004 0.02514 0.000001000.00000 157 D73 -0.14621 0.11136 0.000001000.00000 158 D74 -0.09753 0.09285 0.000001000.00000 159 D75 -0.12107 0.10260 0.000001000.00000 160 D76 0.04047 -0.03013 0.000001000.00000 161 D77 0.08914 -0.04864 0.000001000.00000 162 D78 0.06561 -0.03889 0.000001000.00000 163 D79 0.05428 -0.05760 0.000001000.00000 164 D80 0.02508 -0.03380 0.000001000.00000 165 D81 0.02998 -0.04507 0.000001000.00000 166 D82 0.13062 -0.12531 0.000001000.00000 167 D83 0.10141 -0.10151 0.000001000.00000 168 D84 0.10632 -0.11278 0.000001000.00000 169 D85 0.06444 -0.03867 0.000001000.00000 170 D86 0.03524 -0.01488 0.000001000.00000 171 D87 0.04015 -0.02614 0.000001000.00000 172 D88 -0.03684 0.02061 0.000001000.00000 173 D89 -0.06604 0.04441 0.000001000.00000 174 D90 -0.06113 0.03314 0.000001000.00000 175 D91 -0.02803 -0.00977 0.000001000.00000 176 D92 -0.02787 -0.02976 0.000001000.00000 177 D93 -0.00360 -0.01641 0.000001000.00000 178 D94 -0.00933 0.00430 0.000001000.00000 179 D95 -0.06740 0.02808 0.000001000.00000 180 D96 -0.05874 0.01689 0.000001000.00000 181 D97 0.01394 -0.02930 0.000001000.00000 182 D98 -0.04413 -0.00552 0.000001000.00000 183 D99 -0.03547 -0.01671 0.000001000.00000 184 D100 0.00963 -0.01418 0.000001000.00000 185 D101 -0.04844 0.00961 0.000001000.00000 186 D102 -0.03978 -0.00158 0.000001000.00000 187 D103 0.08091 -0.04213 0.000001000.00000 188 D104 0.05167 -0.00522 0.000001000.00000 189 D105 0.06872 -0.02188 0.000001000.00000 RFO step: Lambda0=2.891990388D-07 Lambda=-1.73368505D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02596116 RMS(Int)= 0.00050163 Iteration 2 RMS(Cart)= 0.00055354 RMS(Int)= 0.00017758 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00017758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64315 -0.00052 0.00000 -0.00518 -0.00514 2.63801 R2 2.79184 -0.00016 0.00000 0.00294 0.00285 2.79469 R3 4.38351 -0.00020 0.00000 -0.06928 -0.06941 4.31410 R4 2.04068 0.00009 0.00000 0.00091 0.00091 2.04159 R5 2.79927 0.00029 0.00000 -0.00113 -0.00112 2.79815 R6 4.28303 0.00009 0.00000 0.04946 0.04931 4.33234 R7 2.04196 -0.00011 0.00000 -0.00214 -0.00210 2.03986 R8 2.64201 0.00002 0.00000 0.00526 0.00521 2.64721 R9 2.27178 0.00012 0.00000 -0.00028 -0.00028 2.27150 R10 4.82333 0.00010 0.00000 -0.05663 -0.05650 4.76683 R11 2.64924 -0.00001 0.00000 -0.00321 -0.00342 2.64582 R12 2.27179 0.00001 0.00000 -0.00007 -0.00007 2.27172 R13 2.65304 -0.00021 0.00000 -0.00343 -0.00324 2.64980 R14 2.63122 -0.00030 0.00000 -0.00252 -0.00241 2.62881 R15 2.05545 -0.00001 0.00000 0.00008 0.00008 2.05552 R16 2.62764 -0.00006 0.00000 0.00315 0.00322 2.63087 R17 2.05544 -0.00002 0.00000 0.00001 0.00001 2.05545 R18 2.86044 0.00008 0.00000 0.00277 0.00278 2.86322 R19 2.05507 -0.00001 0.00000 -0.00021 -0.00021 2.05486 R20 2.86226 0.00024 0.00000 0.00275 0.00260 2.86486 R21 4.78264 -0.00002 0.00000 0.03942 0.03951 4.82215 R22 2.05498 0.00001 0.00000 -0.00001 -0.00001 2.05496 R23 2.94318 0.00030 0.00000 0.00546 0.00538 2.94856 R24 2.06681 -0.00005 0.00000 -0.00147 -0.00124 2.06557 R25 2.07463 0.00004 0.00000 0.00026 0.00026 2.07488 R26 2.06634 -0.00001 0.00000 0.00016 0.00016 2.06651 R27 2.07516 -0.00006 0.00000 -0.00095 -0.00095 2.07421 A1 1.87549 0.00007 0.00000 -0.00267 -0.00264 1.87285 A2 1.85175 0.00013 0.00000 0.01939 0.01913 1.87088 A3 2.20878 -0.00004 0.00000 -0.00360 -0.00372 2.20506 A4 1.72678 -0.00007 0.00000 0.00949 0.00938 1.73616 A5 2.08454 -0.00002 0.00000 -0.00414 -0.00426 2.08028 A6 1.59146 -0.00010 0.00000 -0.00704 -0.00680 1.58466 A7 1.86853 0.00013 0.00000 0.00604 0.00598 1.87451 A8 1.88061 -0.00001 0.00000 -0.01526 -0.01534 1.86527 A9 2.20350 -0.00009 0.00000 -0.00110 -0.00143 2.20207 A10 1.73816 -0.00005 0.00000 -0.00561 -0.00571 1.73245 A11 2.07594 0.00000 0.00000 0.00795 0.00807 2.08402 A12 1.59136 -0.00003 0.00000 -0.00238 -0.00229 1.58907 A13 1.88826 -0.00025 0.00000 -0.00577 -0.00580 1.88246 A14 2.27344 0.00008 0.00000 0.00500 0.00495 2.27839 A15 1.61572 -0.00001 0.00000 -0.00243 -0.00304 1.61269 A16 2.12124 0.00017 0.00000 0.00087 0.00094 2.12219 A17 1.52204 -0.00003 0.00000 -0.04106 -0.04093 1.48110 A18 1.55181 0.00009 0.00000 0.03913 0.03927 1.59108 A19 1.89867 0.00004 0.00000 0.00176 0.00184 1.90051 A20 1.88542 0.00000 0.00000 -0.00001 -0.00004 1.88537 A21 2.27919 -0.00007 0.00000 -0.00268 -0.00266 2.27653 A22 2.11839 0.00007 0.00000 0.00268 0.00269 2.12108 A23 2.06762 0.00007 0.00000 0.00366 0.00355 2.07117 A24 2.08824 -0.00001 0.00000 -0.00043 -0.00036 2.08788 A25 2.09940 -0.00007 0.00000 -0.00343 -0.00337 2.09603 A26 2.07072 0.00009 0.00000 -0.00042 -0.00057 2.07015 A27 2.08863 -0.00006 0.00000 -0.00108 -0.00099 2.08764 A28 2.09625 -0.00004 0.00000 0.00116 0.00122 2.09747 A29 1.64534 -0.00013 0.00000 0.01057 0.01073 1.65607 A30 1.71535 0.00010 0.00000 0.02002 0.01993 1.73528 A31 1.72088 0.00001 0.00000 -0.00618 -0.00616 1.71472 A32 2.09127 -0.00002 0.00000 -0.01211 -0.01248 2.07880 A33 2.08819 0.00002 0.00000 0.00065 0.00065 2.08885 A34 2.02658 0.00001 0.00000 0.00122 0.00126 2.02785 A35 1.66430 -0.00008 0.00000 -0.01175 -0.01169 1.65261 A36 1.74357 -0.00001 0.00000 -0.01577 -0.01593 1.72764 A37 1.71392 0.00002 0.00000 0.00240 0.00254 1.71646 A38 2.07532 0.00002 0.00000 0.00761 0.00729 2.08261 A39 1.52161 -0.00008 0.00000 -0.02032 -0.02016 1.50145 A40 2.08768 -0.00001 0.00000 0.00095 0.00096 2.08864 A41 2.17285 -0.00003 0.00000 -0.01710 -0.01744 2.15541 A42 2.02541 0.00002 0.00000 0.00294 0.00291 2.02832 A43 1.42385 0.00003 0.00000 0.01354 0.01366 1.43751 A44 1.96983 -0.00007 0.00000 0.00009 -0.00052 1.96930 A45 1.93516 0.00002 0.00000 -0.00069 -0.00092 1.93424 A46 1.85390 0.00002 0.00000 0.00482 0.00510 1.85901 A47 1.95079 -0.00001 0.00000 -0.00381 -0.00320 1.94759 A48 1.90465 0.00006 0.00000 0.00225 0.00233 1.90698 A49 1.84214 -0.00001 0.00000 -0.00227 -0.00240 1.83974 A50 1.96910 -0.00009 0.00000 0.00073 -0.00006 1.96904 A51 1.93307 -0.00001 0.00000 0.00018 0.00039 1.93347 A52 1.86086 0.00003 0.00000 -0.00359 -0.00330 1.85756 A53 1.95070 0.00004 0.00000 -0.00226 -0.00198 1.94872 A54 1.90587 0.00006 0.00000 0.00089 0.00108 1.90695 A55 1.83701 -0.00003 0.00000 0.00424 0.00412 1.84113 A56 1.10921 0.00005 0.00000 0.00674 0.00662 1.11583 A57 1.82981 0.00006 0.00000 0.03888 0.03871 1.86852 D1 0.00172 -0.00005 0.00000 -0.00179 -0.00183 -0.00011 D2 -1.85412 -0.00005 0.00000 0.00830 0.00845 -1.84567 D3 2.59369 0.00004 0.00000 0.02501 0.02513 2.61881 D4 1.83581 -0.00005 0.00000 0.01560 0.01544 1.85125 D5 -0.02003 -0.00005 0.00000 0.02569 0.02572 0.00570 D6 -1.85541 0.00004 0.00000 0.04240 0.04240 -1.81301 D7 -2.63346 -0.00009 0.00000 0.02067 0.02052 -2.61294 D8 1.79389 -0.00009 0.00000 0.03076 0.03080 1.82469 D9 -0.04149 0.00000 0.00000 0.04747 0.04747 0.00598 D10 0.07172 0.00006 0.00000 0.00447 0.00452 0.07624 D11 -3.09074 0.00002 0.00000 0.00361 0.00352 -3.08722 D12 -1.84992 -0.00008 0.00000 -0.01955 -0.01924 -1.86916 D13 1.27081 -0.00012 0.00000 -0.02041 -0.02024 1.25057 D14 2.74947 0.00009 0.00000 -0.01595 -0.01580 2.73367 D15 -0.41299 0.00005 0.00000 -0.01681 -0.01680 -0.42979 D16 1.03276 -0.00005 0.00000 -0.02393 -0.02405 1.00870 D17 -1.07882 -0.00003 0.00000 -0.01728 -0.01738 -1.09620 D18 -3.14104 -0.00006 0.00000 -0.02202 -0.02214 3.12001 D19 2.97340 0.00003 0.00000 -0.01786 -0.01774 2.95565 D20 0.86182 0.00006 0.00000 -0.01121 -0.01107 0.85075 D21 -1.20040 0.00003 0.00000 -0.01595 -0.01583 -1.21623 D22 -1.21442 -0.00001 0.00000 -0.02235 -0.02236 -1.23679 D23 2.95718 0.00002 0.00000 -0.01570 -0.01569 2.94150 D24 0.89497 -0.00001 0.00000 -0.02044 -0.02045 0.87452 D25 -0.07487 0.00004 0.00000 -0.00111 -0.00107 -0.07595 D26 3.09014 -0.00004 0.00000 -0.00644 -0.00633 3.08382 D27 -1.60908 0.00008 0.00000 0.04311 0.04311 -1.56597 D28 1.88062 0.00005 0.00000 -0.01814 -0.01826 1.86236 D29 -1.23755 -0.00002 0.00000 -0.02347 -0.02351 -1.26107 D30 -2.71424 -0.00001 0.00000 -0.02228 -0.02239 -2.73663 D31 0.45078 -0.00009 0.00000 -0.02761 -0.02764 0.42313 D32 2.03474 0.00003 0.00000 0.02194 0.02179 2.05653 D33 -0.99825 0.00007 0.00000 -0.02066 -0.02047 -1.01872 D34 1.10682 0.00007 0.00000 -0.01915 -0.01900 1.08782 D35 -3.11003 0.00009 0.00000 -0.01947 -0.01935 -3.12938 D36 -2.94426 -0.00005 0.00000 -0.02027 -0.02008 -2.96434 D37 -0.83919 -0.00005 0.00000 -0.01876 -0.01861 -0.85780 D38 1.22714 -0.00003 0.00000 -0.01908 -0.01895 1.20819 D39 1.25101 -0.00004 0.00000 -0.02722 -0.02719 1.22383 D40 -2.92710 -0.00004 0.00000 -0.02571 -0.02571 -2.95282 D41 -0.86077 -0.00002 0.00000 -0.02603 -0.02606 -0.88683 D42 1.97493 -0.00006 0.00000 -0.02190 -0.02195 1.95298 D43 -1.77397 0.00007 0.00000 0.00674 0.00683 -1.76714 D44 0.12102 -0.00001 0.00000 0.00395 0.00395 0.12497 D45 -3.04155 0.00005 0.00000 0.00879 0.00871 -3.03283 D46 1.72312 -0.00002 0.00000 -0.01182 -0.01215 1.71097 D47 0.13470 -0.00013 0.00000 -0.04862 -0.04893 0.08578 D48 -1.75197 0.00012 0.00000 -0.04164 -0.04234 -1.79431 D49 2.40804 -0.00005 0.00000 -0.04196 -0.04182 2.36622 D50 -0.11981 -0.00004 0.00000 -0.00541 -0.00545 -0.12525 D51 3.04035 -0.00001 0.00000 -0.00457 -0.00448 3.03586 D52 -0.00321 0.00002 0.00000 0.00539 0.00534 0.00213 D53 -2.89501 0.00005 0.00000 0.00675 0.00667 -2.88833 D54 2.88753 -0.00004 0.00000 0.00404 0.00406 2.89159 D55 -0.00427 -0.00001 0.00000 0.00539 0.00539 0.00112 D56 1.19160 -0.00007 0.00000 -0.01354 -0.01359 1.17801 D57 -0.63088 -0.00002 0.00000 0.01003 0.01029 -0.62058 D58 1.60936 -0.00009 0.00000 -0.02120 -0.02125 1.58811 D59 2.98226 -0.00010 0.00000 -0.01761 -0.01745 2.96481 D60 -1.69749 -0.00002 0.00000 -0.01263 -0.01276 -1.71024 D61 2.76322 0.00004 0.00000 0.01094 0.01113 2.77435 D62 -1.27973 -0.00004 0.00000 -0.02029 -0.02041 -1.30014 D63 0.09317 -0.00005 0.00000 -0.01670 -0.01661 0.07656 D64 -1.17351 0.00000 0.00000 -0.00913 -0.00904 -1.18255 D65 0.60816 0.00005 0.00000 0.01824 0.01801 0.62617 D66 -2.96102 0.00007 0.00000 -0.00838 -0.00842 -2.96944 D67 1.71716 -0.00003 0.00000 -0.01082 -0.01070 1.70646 D68 -2.78435 0.00001 0.00000 0.01655 0.01634 -2.76801 D69 -0.07035 0.00003 0.00000 -0.01007 -0.01009 -0.08043 D70 1.19842 -0.00013 0.00000 -0.03722 -0.03731 1.16111 D71 -1.00310 -0.00010 0.00000 -0.03492 -0.03494 -1.03804 D72 -2.99277 -0.00008 0.00000 -0.03805 -0.03818 -3.03095 D73 -0.54340 -0.00003 0.00000 -0.05884 -0.05869 -0.60209 D74 -2.74492 -0.00001 0.00000 -0.05654 -0.05632 -2.80124 D75 1.54860 0.00001 0.00000 -0.05967 -0.05957 1.48903 D76 3.01121 -0.00006 0.00000 -0.03314 -0.03317 2.97804 D77 0.80969 -0.00004 0.00000 -0.03085 -0.03080 0.77889 D78 -1.17998 -0.00001 0.00000 -0.03397 -0.03404 -1.21403 D79 -1.14703 0.00001 0.00000 -0.03193 -0.03177 -1.17880 D80 1.05685 -0.00004 0.00000 -0.03750 -0.03719 1.01966 D81 3.04978 -0.00003 0.00000 -0.03787 -0.03766 3.01212 D82 0.62986 -0.00008 0.00000 -0.05302 -0.05307 0.57679 D83 2.83374 -0.00013 0.00000 -0.05860 -0.05849 2.77525 D84 -1.45652 -0.00012 0.00000 -0.05896 -0.05897 -1.51548 D85 -1.25749 0.00004 0.00000 -0.01651 -0.01663 -1.27412 D86 0.94639 -0.00001 0.00000 -0.02208 -0.02204 0.92434 D87 2.93932 0.00000 0.00000 -0.02245 -0.02252 2.91680 D88 -2.96685 -0.00001 0.00000 -0.02694 -0.02683 -2.99368 D89 -0.76297 -0.00006 0.00000 -0.03251 -0.03225 -0.79522 D90 1.22996 -0.00005 0.00000 -0.03288 -0.03273 1.19724 D91 -1.90000 0.00000 0.00000 -0.02024 -0.02037 -1.92036 D92 0.25724 -0.00005 0.00000 -0.03342 -0.03310 0.22414 D93 2.28017 -0.00001 0.00000 -0.02333 -0.02328 2.25689 D94 -0.05581 0.00011 0.00000 0.07241 0.07239 0.01658 D95 2.13623 0.00005 0.00000 0.07143 0.07128 2.20751 D96 -2.12168 0.00008 0.00000 0.07586 0.07584 -2.04584 D97 -2.25130 0.00014 0.00000 0.07635 0.07661 -2.17469 D98 -0.05926 0.00009 0.00000 0.07536 0.07551 0.01624 D99 1.96601 0.00012 0.00000 0.07979 0.08006 2.04607 D100 2.00102 0.00012 0.00000 0.07997 0.07999 2.08100 D101 -2.09013 0.00007 0.00000 0.07898 0.07888 -2.01125 D102 -0.06485 0.00010 0.00000 0.08341 0.08343 0.01858 D103 -0.79875 0.00010 0.00000 0.02874 0.02916 -0.76959 D104 1.41566 0.00001 0.00000 0.02536 0.02527 1.44094 D105 -2.79906 0.00007 0.00000 0.02465 0.02492 -2.77414 Item Value Threshold Converged? Maximum Force 0.000520 0.000015 NO RMS Force 0.000088 0.000010 NO Maximum Displacement 0.124128 0.000060 NO RMS Displacement 0.025912 0.000040 NO Predicted change in Energy=-9.848255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625670 0.778790 0.173452 2 6 0 -1.626466 -0.099247 0.593223 3 6 0 -0.960912 -1.328833 1.080741 4 8 0 0.413808 -1.194569 0.847314 5 6 0 0.672063 0.105193 0.395405 6 8 0 -1.420959 -2.320889 1.579794 7 8 0 1.794725 0.500981 0.227693 8 6 0 -2.987035 0.306405 -1.793543 9 6 0 -1.984951 1.195492 -2.207737 10 6 0 -0.655449 0.794335 -2.109224 11 6 0 -2.611926 -0.938530 -1.298965 12 6 0 -1.411444 -1.644455 -1.897987 13 6 0 -0.301636 -0.655333 -2.371834 14 1 0 -0.669893 1.858007 0.196359 15 1 0 -2.589080 0.177518 0.995692 16 1 0 -3.354138 -1.574079 -0.821762 17 1 0 -4.000035 0.671652 -1.639938 18 1 0 -2.229408 2.242757 -2.370712 19 1 0 0.139023 1.519021 -2.270635 20 1 0 0.671098 -0.902107 -1.937394 21 1 0 -0.170659 -0.751201 -3.457390 22 1 0 -1.015126 -2.392091 -1.206078 23 1 0 -1.782306 -2.213113 -2.760918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395977 0.000000 3 C 2.318974 1.480716 0.000000 4 O 2.329968 2.329595 1.400846 0.000000 5 C 1.478887 2.316067 2.278755 1.400107 0.000000 6 O 3.495468 2.439518 1.202028 2.274092 3.416049 7 O 2.436890 3.492626 3.416057 2.272829 1.202142 8 C 3.109384 2.777113 3.878233 4.559910 4.268605 9 C 2.773328 3.106483 4.270242 4.560677 3.876187 10 C 2.282923 3.007422 3.844091 3.720238 2.917255 11 C 3.010385 2.292576 2.922531 3.718486 3.839901 12 C 3.283355 2.939393 3.029095 3.327254 3.558359 13 C 2.939419 3.294840 3.578900 3.341489 3.030528 14 H 1.080365 2.214357 3.320056 3.303993 2.216489 15 H 2.211920 1.079447 2.219743 3.304841 3.316720 16 H 3.737778 2.676222 3.067116 4.138509 4.528990 17 H 3.832258 3.348899 4.543161 5.399186 5.127573 18 H 3.344838 3.825367 5.126194 5.399767 4.543030 19 H 2.665756 3.733287 4.533415 4.142546 3.064443 20 H 2.993775 3.511041 3.457555 2.811820 2.540985 21 H 3.966223 4.353377 4.642499 4.366767 4.035793 22 H 3.479838 2.977979 2.522499 2.773505 3.412885 23 H 4.347392 3.967742 4.026783 4.345076 4.621780 6 7 8 9 10 6 O 0.000000 7 O 4.486842 0.000000 8 C 4.553534 5.195045 0.000000 9 C 5.198886 4.549684 1.402214 0.000000 10 C 4.888710 3.398616 2.402921 1.392196 0.000000 11 C 3.408310 4.880723 1.391107 2.402710 2.736265 12 C 3.542967 4.404649 2.509831 2.913788 2.562002 13 C 4.431966 3.534025 2.910452 2.507196 1.515152 14 H 4.465553 2.813689 3.425833 2.819216 2.539158 15 H 2.819170 4.462309 2.820427 3.415142 3.709434 16 H 3.172125 5.649604 2.148335 3.386167 3.814430 17 H 5.096431 6.090683 1.087736 2.158094 3.379577 18 H 6.089905 5.096973 2.157912 1.087696 2.154913 19 H 5.657230 3.165343 3.386783 2.149394 1.087386 20 H 4.331311 2.814035 3.855273 3.395232 2.160363 21 H 5.422213 4.360107 3.437862 2.939882 2.107429 22 H 2.816178 4.280284 3.393438 3.848978 3.331419 23 H 4.357059 5.393816 2.955530 3.459142 3.277081 11 12 13 14 15 11 C 0.000000 12 C 1.516019 0.000000 13 C 2.562945 1.560311 0.000000 14 H 3.718616 4.147701 3.612216 0.000000 15 H 2.551771 3.616599 4.155270 2.673248 0.000000 16 H 1.087440 2.221997 3.544656 4.474479 2.637526 17 H 2.153090 3.483066 3.996839 3.983625 3.030100 18 H 3.378690 4.000369 3.480694 3.028196 3.965760 19 H 3.814632 3.542654 2.220864 2.618266 4.462182 20 H 3.344722 2.211248 1.093547 3.737564 4.516341 21 H 3.263997 2.183848 1.097624 4.517420 5.151817 22 H 2.161305 1.093053 2.210064 4.488803 3.732026 23 H 2.109534 1.097980 2.184136 5.153345 4.525275 16 17 18 19 20 16 H 0.000000 17 H 2.475864 0.000000 18 H 4.269954 2.477403 0.000000 19 H 4.885558 4.271723 2.478563 0.000000 20 H 4.230686 4.938085 4.300100 2.501202 0.000000 21 H 4.214049 4.471216 3.792506 2.580349 1.744051 22 H 2.507553 4.299354 4.930788 4.214515 2.366057 23 H 2.576693 3.807465 4.495213 4.226193 2.901055 21 22 23 21 H 0.000000 22 H 2.911022 0.000000 23 H 2.284659 1.743022 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409157 -0.696878 -1.111117 2 6 0 0.416713 0.699078 -1.110293 3 6 0 1.493012 1.135548 -0.191819 4 8 0 2.034844 -0.007954 0.409170 5 6 0 1.480006 -1.143169 -0.193939 6 8 0 1.892646 2.237104 0.076023 7 8 0 1.865575 -2.249656 0.074698 8 6 0 -2.329329 0.716263 -0.696398 9 6 0 -2.334663 -0.685895 -0.707780 10 6 0 -1.415192 -1.362552 0.089037 11 6 0 -1.404313 1.373624 0.108212 12 6 0 -1.027594 0.774026 1.448689 13 6 0 -1.046623 -0.786150 1.440925 14 1 0 0.119795 -1.335046 -1.933432 15 1 0 0.128963 1.338186 -1.931235 16 1 0 -1.271717 2.448325 0.008412 17 1 0 -2.864842 1.262318 -1.469844 18 1 0 -2.873446 -1.214982 -1.490636 19 1 0 -1.292671 -2.437080 -0.024040 20 1 0 -0.099803 -1.203006 1.795339 21 1 0 -1.806745 -1.142486 2.148045 22 1 0 -0.065288 1.162797 1.791603 23 1 0 -1.765814 1.141664 2.173556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1955793 0.8575488 0.6603515 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1283695321 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.007777 0.000219 0.008159 Ang= -1.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679287652 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001023708 0.001441785 -0.000757140 2 6 -0.001133759 -0.001622469 0.000476142 3 6 0.000007517 0.001501593 -0.000148470 4 8 0.000169077 -0.000580999 0.000281561 5 6 0.000177248 -0.000341955 -0.000133467 6 8 0.000200602 0.000089229 -0.000326727 7 8 -0.000004042 -0.000113853 0.000049068 8 6 -0.000875376 -0.000113723 0.000108777 9 6 0.000790511 0.000566597 -0.000343446 10 6 -0.000575563 -0.000428410 -0.000007907 11 6 0.001213952 -0.000393581 -0.000043410 12 6 -0.000056825 0.000801206 -0.000075660 13 6 -0.000499608 -0.000085283 0.000652861 14 1 0.000011871 -0.000171557 0.000230859 15 1 -0.000481071 -0.000205336 0.000324080 16 1 0.000055316 -0.000112914 -0.000131229 17 1 -0.000006455 0.000051382 -0.000023894 18 1 0.000007667 0.000040034 0.000011284 19 1 0.000005540 -0.000022401 -0.000150311 20 1 -0.000036487 -0.000109232 0.000049154 21 1 -0.000039229 -0.000083269 -0.000139467 22 1 -0.000005537 -0.000271876 0.000126591 23 1 0.000050945 0.000165032 -0.000029250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622469 RMS 0.000495261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317053 RMS 0.000198034 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 21 22 23 24 25 27 28 29 30 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02160 0.00119 0.00172 0.00446 0.00886 Eigenvalues --- 0.00947 0.01160 0.01270 0.01306 0.01533 Eigenvalues --- 0.01808 0.01936 0.02130 0.02215 0.02472 Eigenvalues --- 0.02944 0.03271 0.03362 0.03817 0.03963 Eigenvalues --- 0.04341 0.04667 0.04679 0.04923 0.05074 Eigenvalues --- 0.05620 0.06295 0.07387 0.08235 0.08652 Eigenvalues --- 0.09404 0.09873 0.10707 0.11090 0.11286 Eigenvalues --- 0.12694 0.13525 0.15780 0.16815 0.18675 Eigenvalues --- 0.19404 0.21701 0.22840 0.23510 0.25897 Eigenvalues --- 0.27030 0.30029 0.30326 0.31289 0.32420 Eigenvalues --- 0.33151 0.33250 0.33759 0.34433 0.35059 Eigenvalues --- 0.35293 0.35781 0.36175 0.36502 0.37955 Eigenvalues --- 0.41730 0.92664 0.937631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.55228 0.42043 0.21173 -0.17678 -0.14422 D14 D15 D3 D68 D61 1 0.14332 0.14169 0.14043 -0.13311 0.13159 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06892 -0.07503 -0.00017 -0.02160 2 R2 0.01415 -0.00434 -0.00009 0.00119 3 R3 -0.27822 0.55228 -0.00001 0.00172 4 R4 0.00565 -0.00769 0.00005 0.00446 5 R5 0.00758 0.02553 -0.00010 0.00886 6 R6 -0.27781 0.42043 -0.00005 0.00947 7 R7 0.01166 -0.00801 0.00001 0.01160 8 R8 0.00155 -0.01164 0.00006 0.01270 9 R9 -0.00116 0.00023 0.00001 0.01306 10 R10 0.25333 0.02162 0.00007 0.01533 11 R11 0.00132 0.00347 0.00006 0.01808 12 R12 -0.00119 0.00118 0.00022 0.01936 13 R13 -0.05148 0.10822 0.00003 0.02130 14 R14 0.06168 -0.08195 0.00017 0.02215 15 R15 -0.00050 0.00036 -0.00007 0.02472 16 R16 0.05739 -0.09080 -0.00009 0.02944 17 R17 -0.00049 -0.00097 0.00028 0.03271 18 R18 0.04806 -0.01390 0.00011 0.03362 19 R19 0.00217 0.00128 -0.00025 0.03817 20 R20 0.02178 -0.02437 0.00007 0.03963 21 R21 0.03238 0.21173 -0.00003 0.04341 22 R22 0.00216 0.00130 -0.00009 0.04667 23 R23 0.00149 0.01254 0.00041 0.04679 24 R24 0.00484 -0.00281 -0.00004 0.04923 25 R25 -0.00140 0.00042 -0.00005 0.05074 26 R26 0.00063 0.00193 -0.00030 0.05620 27 R27 -0.00254 0.00235 0.00021 0.06295 28 A1 -0.00913 0.01211 -0.00015 0.07387 29 A2 0.01447 -0.03564 0.00001 0.08235 30 A3 -0.06076 0.04257 -0.00011 0.08652 31 A4 0.01586 -0.01044 0.00023 0.09404 32 A5 -0.01983 0.03391 0.00006 0.09873 33 A6 0.13085 -0.11228 0.00005 0.10707 34 A7 -0.01179 0.00299 0.00014 0.11090 35 A8 -0.01061 0.01084 0.00038 0.11286 36 A9 -0.05426 0.01489 -0.00005 0.12694 37 A10 0.01548 -0.03404 -0.00008 0.13525 38 A11 -0.02168 0.04531 0.00007 0.15780 39 A12 0.15226 -0.09044 -0.00045 0.16815 40 A13 0.00808 0.00037 -0.00092 0.18675 41 A14 -0.00572 0.00133 -0.00134 0.19404 42 A15 -0.01870 0.01603 -0.00034 0.21701 43 A16 -0.00237 -0.00187 -0.00097 0.22840 44 A17 0.00461 0.01781 0.00054 0.23510 45 A18 0.01285 -0.03727 -0.00021 0.25897 46 A19 0.01119 -0.01411 0.00052 0.27030 47 A20 0.00353 0.00411 -0.00005 0.30029 48 A21 -0.00308 -0.00182 0.00013 0.30326 49 A22 -0.00046 -0.00231 -0.00069 0.31289 50 A23 -0.01498 0.02702 0.00011 0.32420 51 A24 0.02661 -0.02351 0.00006 0.33151 52 A25 0.00716 -0.00354 -0.00024 0.33250 53 A26 -0.02116 0.00864 0.00007 0.33759 54 A27 0.01713 -0.01656 -0.00012 0.34433 55 A28 0.00716 0.00687 -0.00010 0.35059 56 A29 0.04593 -0.03225 -0.00005 0.35293 57 A30 0.09273 -0.08435 -0.00007 0.35781 58 A31 0.03331 -0.01791 -0.00013 0.36175 59 A32 -0.04800 0.03506 -0.00030 0.36502 60 A33 -0.01340 0.01660 -0.00021 0.37955 61 A34 -0.01435 0.00762 0.00105 0.41730 62 A35 0.01943 -0.02957 -0.00027 0.92664 63 A36 0.11249 -0.06524 -0.00027 0.93763 64 A37 0.02911 -0.04543 0.000001000.00000 65 A38 -0.03835 0.02735 0.000001000.00000 66 A39 0.01123 -0.02906 0.000001000.00000 67 A40 -0.01601 -0.00500 0.000001000.00000 68 A41 0.11325 -0.08460 0.000001000.00000 69 A42 -0.01474 0.03761 0.000001000.00000 70 A43 0.03228 -0.02807 0.000001000.00000 71 A44 -0.01272 0.02072 0.000001000.00000 72 A45 -0.00241 0.01653 0.000001000.00000 73 A46 0.01034 -0.02106 0.000001000.00000 74 A47 -0.01234 -0.00389 0.000001000.00000 75 A48 0.01950 -0.00935 0.000001000.00000 76 A49 0.00032 -0.00629 0.000001000.00000 77 A50 -0.02748 0.02096 0.000001000.00000 78 A51 -0.02339 0.00648 0.000001000.00000 79 A52 0.05018 -0.01539 0.000001000.00000 80 A53 -0.00657 -0.00216 0.000001000.00000 81 A54 0.00694 -0.00872 0.000001000.00000 82 A55 0.00621 -0.00396 0.000001000.00000 83 A56 -0.15049 0.11200 0.000001000.00000 84 A57 -0.08692 0.06600 0.000001000.00000 85 D1 -0.00232 0.00354 0.000001000.00000 86 D2 -0.01058 0.03611 0.000001000.00000 87 D3 -0.17802 0.14043 0.000001000.00000 88 D4 0.01775 -0.01795 0.000001000.00000 89 D5 0.00949 0.01461 0.000001000.00000 90 D6 -0.15795 0.11894 0.000001000.00000 91 D7 0.17454 -0.17678 0.000001000.00000 92 D8 0.16628 -0.14422 0.000001000.00000 93 D9 -0.00116 -0.03989 0.000001000.00000 94 D10 -0.00635 -0.02551 0.000001000.00000 95 D11 -0.00663 -0.02714 0.000001000.00000 96 D12 -0.02571 0.01387 0.000001000.00000 97 D13 -0.02600 0.01223 0.000001000.00000 98 D14 -0.18323 0.14332 0.000001000.00000 99 D15 -0.18351 0.14169 0.000001000.00000 100 D16 -0.00692 -0.01195 0.000001000.00000 101 D17 0.01316 -0.02365 0.000001000.00000 102 D18 -0.00435 -0.00535 0.000001000.00000 103 D19 -0.00618 -0.01367 0.000001000.00000 104 D20 0.01390 -0.02537 0.000001000.00000 105 D21 -0.00361 -0.00706 0.000001000.00000 106 D22 0.00156 -0.00273 0.000001000.00000 107 D23 0.02164 -0.01443 0.000001000.00000 108 D24 0.00413 0.00388 0.000001000.00000 109 D25 0.01010 0.01921 0.000001000.00000 110 D26 0.01078 0.03062 0.000001000.00000 111 D27 0.01110 -0.00464 0.000001000.00000 112 D28 0.00124 0.01833 0.000001000.00000 113 D29 0.00192 0.02974 0.000001000.00000 114 D30 0.18355 -0.09713 0.000001000.00000 115 D31 0.18423 -0.08571 0.000001000.00000 116 D32 0.18456 -0.12097 0.000001000.00000 117 D33 -0.01803 -0.00602 0.000001000.00000 118 D34 -0.03172 0.00292 0.000001000.00000 119 D35 -0.01120 0.01395 0.000001000.00000 120 D36 -0.00815 0.00082 0.000001000.00000 121 D37 -0.02184 0.00976 0.000001000.00000 122 D38 -0.00132 0.02079 0.000001000.00000 123 D39 -0.01811 -0.02346 0.000001000.00000 124 D40 -0.03180 -0.01452 0.000001000.00000 125 D41 -0.01128 -0.00349 0.000001000.00000 126 D42 0.09052 -0.05340 0.000001000.00000 127 D43 -0.10309 0.08571 0.000001000.00000 128 D44 -0.01269 -0.03753 0.000001000.00000 129 D45 -0.01335 -0.04767 0.000001000.00000 130 D46 -0.03161 -0.01495 0.000001000.00000 131 D47 -0.00898 -0.02597 0.000001000.00000 132 D48 -0.01868 -0.02531 0.000001000.00000 133 D49 -0.01495 -0.02634 0.000001000.00000 134 D50 0.01165 0.03932 0.000001000.00000 135 D51 0.01195 0.04078 0.000001000.00000 136 D52 -0.06597 0.00028 0.000001000.00000 137 D53 -0.08077 0.00385 0.000001000.00000 138 D54 0.01772 -0.00030 0.000001000.00000 139 D55 0.00292 0.00327 0.000001000.00000 140 D56 0.03153 0.04020 0.000001000.00000 141 D57 -0.10309 0.12808 0.000001000.00000 142 D58 0.02670 0.01731 0.000001000.00000 143 D59 0.07391 -0.03176 0.000001000.00000 144 D60 -0.05542 0.04372 0.000001000.00000 145 D61 -0.19004 0.13159 0.000001000.00000 146 D62 -0.06025 0.02083 0.000001000.00000 147 D63 -0.01304 -0.02824 0.000001000.00000 148 D64 0.06557 -0.01638 0.000001000.00000 149 D65 0.19026 -0.12606 0.000001000.00000 150 D66 0.00177 0.02048 0.000001000.00000 151 D67 0.08190 -0.02343 0.000001000.00000 152 D68 0.20659 -0.13311 0.000001000.00000 153 D69 0.01810 0.01342 0.000001000.00000 154 D70 -0.04055 0.03602 0.000001000.00000 155 D71 0.00811 0.01749 0.000001000.00000 156 D72 -0.01517 0.02740 0.000001000.00000 157 D73 -0.13692 0.11484 0.000001000.00000 158 D74 -0.08826 0.09631 0.000001000.00000 159 D75 -0.11154 0.10622 0.000001000.00000 160 D76 0.04450 -0.02867 0.000001000.00000 161 D77 0.09317 -0.04720 0.000001000.00000 162 D78 0.06988 -0.03729 0.000001000.00000 163 D79 0.05737 -0.05605 0.000001000.00000 164 D80 0.02912 -0.03201 0.000001000.00000 165 D81 0.03399 -0.04282 0.000001000.00000 166 D82 0.13766 -0.12281 0.000001000.00000 167 D83 0.10941 -0.09877 0.000001000.00000 168 D84 0.11428 -0.10958 0.000001000.00000 169 D85 0.06648 -0.03902 0.000001000.00000 170 D86 0.03823 -0.01498 0.000001000.00000 171 D87 0.04310 -0.02579 0.000001000.00000 172 D88 -0.03343 0.02115 0.000001000.00000 173 D89 -0.06167 0.04519 0.000001000.00000 174 D90 -0.05681 0.03438 0.000001000.00000 175 D91 -0.02448 -0.01109 0.000001000.00000 176 D92 -0.02492 -0.02773 0.000001000.00000 177 D93 -0.00073 -0.01621 0.000001000.00000 178 D94 -0.01966 0.00060 0.000001000.00000 179 D95 -0.07796 0.02410 0.000001000.00000 180 D96 -0.06992 0.01261 0.000001000.00000 181 D97 0.00347 -0.03475 0.000001000.00000 182 D98 -0.05483 -0.01125 0.000001000.00000 183 D99 -0.04680 -0.02274 0.000001000.00000 184 D100 -0.00167 -0.01906 0.000001000.00000 185 D101 -0.05996 0.00444 0.000001000.00000 186 D102 -0.05193 -0.00705 0.000001000.00000 187 D103 0.07614 -0.03937 0.000001000.00000 188 D104 0.04796 -0.00214 0.000001000.00000 189 D105 0.06500 -0.01917 0.000001000.00000 RFO step: Lambda0=1.293275430D-06 Lambda=-5.42565910D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00600540 RMS(Int)= 0.00002803 Iteration 2 RMS(Cart)= 0.00003012 RMS(Int)= 0.00001162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 0.00132 0.00000 0.00466 0.00467 2.64268 R2 2.79469 0.00047 0.00000 0.00210 0.00209 2.79678 R3 4.31410 -0.00005 0.00000 0.00581 0.00581 4.31991 R4 2.04159 -0.00017 0.00000 -0.00055 -0.00055 2.04105 R5 2.79815 -0.00080 0.00000 -0.00411 -0.00410 2.79405 R6 4.33234 -0.00011 0.00000 0.00274 0.00272 4.33506 R7 2.03986 0.00033 0.00000 0.00149 0.00151 2.04137 R8 2.64721 -0.00003 0.00000 -0.00058 -0.00058 2.64664 R9 2.27150 -0.00029 0.00000 0.00025 0.00025 2.27176 R10 4.76683 -0.00009 0.00000 0.01226 0.01227 4.77910 R11 2.64582 0.00002 0.00000 -0.00078 -0.00080 2.64502 R12 2.27172 -0.00005 0.00000 -0.00001 -0.00001 2.27171 R13 2.64980 0.00072 0.00000 0.00319 0.00320 2.65300 R14 2.62881 0.00049 0.00000 0.00033 0.00033 2.62914 R15 2.05552 0.00002 0.00000 -0.00009 -0.00009 2.05543 R16 2.63087 -0.00021 0.00000 -0.00202 -0.00202 2.62885 R17 2.05545 0.00003 0.00000 0.00000 0.00000 2.05545 R18 2.86322 -0.00021 0.00000 -0.00126 -0.00126 2.86196 R19 2.05486 0.00001 0.00000 0.00018 0.00018 2.05504 R20 2.86486 -0.00061 0.00000 -0.00363 -0.00365 2.86122 R21 4.82215 0.00011 0.00000 -0.00112 -0.00111 4.82104 R22 2.05496 -0.00003 0.00000 0.00006 0.00006 2.05502 R23 2.94856 -0.00078 0.00000 -0.00479 -0.00479 2.94377 R24 2.06557 0.00020 0.00000 0.00109 0.00110 2.06667 R25 2.07488 -0.00008 0.00000 -0.00010 -0.00010 2.07479 R26 2.06651 0.00001 0.00000 -0.00001 -0.00001 2.06649 R27 2.07421 0.00014 0.00000 0.00068 0.00068 2.07489 A1 1.87285 -0.00025 0.00000 -0.00096 -0.00097 1.87189 A2 1.87088 -0.00018 0.00000 -0.00212 -0.00214 1.86874 A3 2.20506 0.00013 0.00000 0.00048 0.00048 2.20555 A4 1.73616 0.00018 0.00000 -0.00366 -0.00366 1.73250 A5 2.08028 0.00010 0.00000 0.00112 0.00112 2.08140 A6 1.58466 0.00007 0.00000 0.00404 0.00405 1.58871 A7 1.87451 -0.00028 0.00000 -0.00178 -0.00178 1.87273 A8 1.86527 -0.00013 0.00000 -0.00071 -0.00071 1.86457 A9 2.20207 0.00027 0.00000 0.00567 0.00567 2.20773 A10 1.73245 0.00013 0.00000 0.00060 0.00058 1.73303 A11 2.08402 0.00000 0.00000 -0.00264 -0.00263 2.08139 A12 1.58907 0.00004 0.00000 -0.00232 -0.00231 1.58675 A13 1.88246 0.00062 0.00000 0.00398 0.00397 1.88643 A14 2.27839 -0.00020 0.00000 -0.00130 -0.00131 2.27708 A15 1.61269 0.00003 0.00000 0.00290 0.00285 1.61554 A16 2.12219 -0.00043 0.00000 -0.00274 -0.00273 2.11946 A17 1.48110 -0.00002 0.00000 0.01025 0.01025 1.49135 A18 1.59108 -0.00013 0.00000 -0.01386 -0.01385 1.57723 A19 1.90051 -0.00012 0.00000 -0.00140 -0.00140 1.89911 A20 1.88537 0.00003 0.00000 0.00073 0.00073 1.88610 A21 2.27653 0.00011 0.00000 -0.00036 -0.00036 2.27617 A22 2.12108 -0.00014 0.00000 -0.00037 -0.00037 2.12071 A23 2.07117 -0.00022 0.00000 -0.00207 -0.00207 2.06909 A24 2.08788 0.00009 0.00000 0.00058 0.00058 2.08846 A25 2.09603 0.00015 0.00000 0.00169 0.00170 2.09773 A26 2.07015 -0.00016 0.00000 -0.00097 -0.00098 2.06917 A27 2.08764 0.00012 0.00000 0.00062 0.00063 2.08827 A28 2.09747 0.00006 0.00000 0.00026 0.00027 2.09774 A29 1.65607 0.00020 0.00000 -0.00138 -0.00138 1.65470 A30 1.73528 -0.00010 0.00000 -0.00204 -0.00205 1.73323 A31 1.71472 -0.00006 0.00000 0.00117 0.00117 1.71590 A32 2.07880 0.00004 0.00000 0.00350 0.00349 2.08229 A33 2.08885 -0.00007 0.00000 -0.00077 -0.00077 2.08808 A34 2.02785 0.00001 0.00000 -0.00172 -0.00171 2.02614 A35 1.65261 0.00008 0.00000 0.00045 0.00045 1.65306 A36 1.72764 0.00006 0.00000 0.00214 0.00212 1.72976 A37 1.71646 -0.00002 0.00000 0.00062 0.00063 1.71710 A38 2.08261 -0.00002 0.00000 0.00124 0.00124 2.08385 A39 1.50145 0.00007 0.00000 0.00371 0.00372 1.50517 A40 2.08864 0.00002 0.00000 -0.00049 -0.00049 2.08815 A41 2.15541 0.00011 0.00000 0.00160 0.00155 2.15697 A42 2.02832 -0.00005 0.00000 -0.00210 -0.00210 2.02621 A43 1.43751 -0.00007 0.00000 -0.00265 -0.00264 1.43488 A44 1.96930 0.00018 0.00000 0.00002 0.00000 1.96931 A45 1.93424 -0.00007 0.00000 -0.00024 -0.00027 1.93397 A46 1.85901 -0.00004 0.00000 -0.00086 -0.00085 1.85816 A47 1.94759 -0.00001 0.00000 0.00145 0.00149 1.94908 A48 1.90698 -0.00011 0.00000 -0.00048 -0.00049 1.90650 A49 1.83974 0.00004 0.00000 -0.00002 -0.00002 1.83972 A50 1.96904 0.00022 0.00000 0.00087 0.00083 1.96987 A51 1.93347 0.00004 0.00000 0.00109 0.00110 1.93456 A52 1.85756 -0.00007 0.00000 -0.00051 -0.00049 1.85707 A53 1.94872 -0.00012 0.00000 0.00051 0.00053 1.94925 A54 1.90695 -0.00015 0.00000 -0.00086 -0.00086 1.90608 A55 1.84113 0.00006 0.00000 -0.00135 -0.00136 1.83977 A56 1.11583 -0.00010 0.00000 0.00185 0.00184 1.11767 A57 1.86852 -0.00012 0.00000 -0.00784 -0.00787 1.86066 D1 -0.00011 0.00007 0.00000 -0.00157 -0.00158 -0.00169 D2 -1.84567 0.00009 0.00000 -0.00124 -0.00122 -1.84689 D3 2.61881 0.00001 0.00000 -0.00038 -0.00036 2.61845 D4 1.85125 0.00010 0.00000 -0.00696 -0.00697 1.84428 D5 0.00570 0.00011 0.00000 -0.00662 -0.00662 -0.00092 D6 -1.81301 0.00004 0.00000 -0.00576 -0.00576 -1.81876 D7 -2.61294 0.00010 0.00000 -0.00308 -0.00309 -2.61603 D8 1.82469 0.00012 0.00000 -0.00274 -0.00273 1.82195 D9 0.00598 0.00004 0.00000 -0.00188 -0.00187 0.00411 D10 0.07624 -0.00010 0.00000 -0.00101 -0.00101 0.07523 D11 -3.08722 -0.00005 0.00000 -0.00106 -0.00106 -3.08828 D12 -1.86916 0.00011 0.00000 0.00305 0.00307 -1.86609 D13 1.25057 0.00016 0.00000 0.00301 0.00302 1.25359 D14 2.73367 -0.00010 0.00000 0.00020 0.00021 2.73388 D15 -0.42979 -0.00005 0.00000 0.00015 0.00016 -0.42963 D16 1.00870 0.00019 0.00000 0.00825 0.00825 1.01695 D17 -1.09620 0.00012 0.00000 0.00537 0.00538 -1.09082 D18 3.12001 0.00015 0.00000 0.00737 0.00737 3.12738 D19 2.95565 -0.00007 0.00000 0.00510 0.00511 2.96076 D20 0.85075 -0.00013 0.00000 0.00222 0.00224 0.85299 D21 -1.21623 -0.00010 0.00000 0.00422 0.00423 -1.21199 D22 -1.23679 0.00007 0.00000 0.00664 0.00665 -1.23014 D23 2.94150 0.00000 0.00000 0.00377 0.00377 2.94527 D24 0.87452 0.00003 0.00000 0.00577 0.00577 0.88029 D25 -0.07595 -0.00004 0.00000 0.00357 0.00358 -0.07237 D26 3.08382 0.00013 0.00000 0.00773 0.00774 3.09155 D27 -1.56597 -0.00004 0.00000 -0.00819 -0.00819 -1.57416 D28 1.86236 -0.00021 0.00000 0.00251 0.00251 1.86487 D29 -1.26107 -0.00004 0.00000 0.00668 0.00667 -1.25439 D30 -2.73663 -0.00009 0.00000 -0.00046 -0.00045 -2.73708 D31 0.42313 0.00008 0.00000 0.00371 0.00371 0.42684 D32 2.05653 -0.00009 0.00000 -0.01222 -0.01222 2.04431 D33 -1.01872 -0.00020 0.00000 0.00370 0.00371 -1.01502 D34 1.08782 -0.00019 0.00000 0.00549 0.00549 1.09331 D35 -3.12938 -0.00024 0.00000 0.00399 0.00400 -3.12538 D36 -2.96434 0.00008 0.00000 0.00561 0.00562 -2.95872 D37 -0.85780 0.00009 0.00000 0.00739 0.00741 -0.85039 D38 1.20819 0.00005 0.00000 0.00590 0.00591 1.21410 D39 1.22383 0.00007 0.00000 0.00870 0.00870 1.23253 D40 -2.95282 0.00008 0.00000 0.01048 0.01048 -2.94233 D41 -0.88683 0.00003 0.00000 0.00899 0.00899 -0.87784 D42 1.95298 -0.00006 0.00000 -0.00097 -0.00098 1.95200 D43 -1.76714 -0.00017 0.00000 0.00100 0.00100 -1.76614 D44 0.12497 -0.00001 0.00000 -0.00420 -0.00421 0.12076 D45 -3.03283 -0.00015 0.00000 -0.00790 -0.00791 -3.04074 D46 1.71097 -0.00003 0.00000 0.00180 0.00180 1.71276 D47 0.08578 0.00024 0.00000 0.01526 0.01525 0.10103 D48 -1.79431 -0.00037 0.00000 0.01135 0.01129 -1.78302 D49 2.36622 0.00004 0.00000 0.01313 0.01315 2.37936 D50 -0.12525 0.00010 0.00000 0.00350 0.00349 -0.12176 D51 3.03586 0.00005 0.00000 0.00354 0.00354 3.03940 D52 0.00213 0.00000 0.00000 -0.00251 -0.00252 -0.00039 D53 -2.88833 -0.00011 0.00000 -0.00219 -0.00219 -2.89053 D54 2.89159 0.00013 0.00000 -0.00137 -0.00137 2.89021 D55 0.00112 0.00002 0.00000 -0.00105 -0.00105 0.00007 D56 1.17801 0.00016 0.00000 0.00338 0.00338 1.18138 D57 -0.62058 0.00005 0.00000 0.00036 0.00037 -0.62022 D58 1.58811 0.00023 0.00000 0.00507 0.00506 1.59316 D59 2.96481 0.00019 0.00000 0.00428 0.00428 2.96909 D60 -1.71024 0.00004 0.00000 0.00240 0.00239 -1.70785 D61 2.77435 -0.00007 0.00000 -0.00062 -0.00061 2.77374 D62 -1.30014 0.00011 0.00000 0.00409 0.00408 -1.29606 D63 0.07656 0.00007 0.00000 0.00330 0.00330 0.07986 D64 -1.18255 -0.00016 0.00000 -0.00156 -0.00155 -1.18409 D65 0.62617 -0.00014 0.00000 -0.00398 -0.00398 0.62219 D66 -2.96944 -0.00020 0.00000 -0.00194 -0.00193 -2.97137 D67 1.70646 -0.00004 0.00000 -0.00183 -0.00182 1.70464 D68 -2.76801 -0.00002 0.00000 -0.00425 -0.00426 -2.77227 D69 -0.08043 -0.00008 0.00000 -0.00221 -0.00221 -0.08264 D70 1.16111 0.00018 0.00000 0.00935 0.00936 1.17047 D71 -1.03804 0.00014 0.00000 0.00713 0.00713 -1.03091 D72 -3.03095 0.00008 0.00000 0.00846 0.00846 -3.02249 D73 -0.60209 -0.00001 0.00000 0.01123 0.01125 -0.59084 D74 -2.80124 -0.00005 0.00000 0.00901 0.00902 -2.79222 D75 1.48903 -0.00011 0.00000 0.01034 0.01035 1.49938 D76 2.97804 0.00006 0.00000 0.00908 0.00909 2.98713 D77 0.77889 0.00002 0.00000 0.00686 0.00686 0.78575 D78 -1.21403 -0.00003 0.00000 0.00819 0.00819 -1.20584 D79 -1.17880 -0.00006 0.00000 0.00638 0.00638 -1.17241 D80 1.01966 0.00001 0.00000 0.00815 0.00816 1.02783 D81 3.01212 0.00000 0.00000 0.00753 0.00753 3.01965 D82 0.57679 0.00006 0.00000 0.00852 0.00852 0.58531 D83 2.77525 0.00012 0.00000 0.01029 0.01030 2.78555 D84 -1.51548 0.00012 0.00000 0.00967 0.00967 -1.50581 D85 -1.27412 -0.00012 0.00000 0.00094 0.00094 -1.27318 D86 0.92434 -0.00005 0.00000 0.00271 0.00271 0.92706 D87 2.91680 -0.00006 0.00000 0.00209 0.00209 2.91888 D88 -2.99368 -0.00005 0.00000 0.00510 0.00510 -2.98858 D89 -0.79522 0.00001 0.00000 0.00686 0.00688 -0.78834 D90 1.19724 0.00001 0.00000 0.00624 0.00625 1.20349 D91 -1.92036 0.00003 0.00000 0.00782 0.00782 -1.91255 D92 0.22414 0.00011 0.00000 0.01267 0.01268 0.23682 D93 2.25689 0.00001 0.00000 0.00863 0.00864 2.26553 D94 0.01658 -0.00008 0.00000 -0.01307 -0.01308 0.00350 D95 2.20751 0.00005 0.00000 -0.01051 -0.01052 2.19699 D96 -2.04584 -0.00004 0.00000 -0.01240 -0.01241 -2.05825 D97 -2.17469 -0.00012 0.00000 -0.01394 -0.01391 -2.18860 D98 0.01624 0.00002 0.00000 -0.01137 -0.01136 0.00489 D99 2.04607 -0.00007 0.00000 -0.01326 -0.01324 2.03283 D100 2.08100 -0.00010 0.00000 -0.01446 -0.01446 2.06655 D101 -2.01125 0.00004 0.00000 -0.01190 -0.01190 -2.02315 D102 0.01858 -0.00005 0.00000 -0.01379 -0.01378 0.00480 D103 -0.76959 -0.00015 0.00000 -0.01084 -0.01081 -0.78040 D104 1.44094 0.00002 0.00000 -0.00988 -0.00987 1.43107 D105 -2.77414 -0.00010 0.00000 -0.00970 -0.00968 -2.78381 Item Value Threshold Converged? Maximum Force 0.001317 0.000015 NO RMS Force 0.000198 0.000010 NO Maximum Displacement 0.029167 0.000060 NO RMS Displacement 0.006012 0.000040 NO Predicted change in Energy=-2.665334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627279 0.783301 0.175308 2 6 0 -1.626396 -0.100410 0.595395 3 6 0 -0.954883 -1.326638 1.076577 4 8 0 0.419658 -1.188529 0.846195 5 6 0 0.673261 0.112011 0.395199 6 8 0 -1.411174 -2.324659 1.567439 7 8 0 1.794631 0.510909 0.226248 8 6 0 -2.987992 0.308435 -1.792409 9 6 0 -1.982994 1.195675 -2.209223 10 6 0 -0.655745 0.790830 -2.110498 11 6 0 -2.612650 -0.937182 -1.299237 12 6 0 -1.416236 -1.644542 -1.899823 13 6 0 -0.302320 -0.659747 -2.364621 14 1 0 -0.675113 1.862061 0.198809 15 1 0 -2.591459 0.166666 1.000676 16 1 0 -3.355341 -1.573394 -0.823589 17 1 0 -3.999928 0.675855 -1.637332 18 1 0 -2.224506 2.243401 -2.373632 19 1 0 0.140453 1.512996 -2.275289 20 1 0 0.666447 -0.907481 -1.921959 21 1 0 -0.161627 -0.759200 -3.449002 22 1 0 -1.026121 -2.400159 -1.212153 23 1 0 -1.789064 -2.204494 -2.767522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398446 0.000000 3 C 2.317639 1.478547 0.000000 4 O 2.331154 2.330931 1.400540 0.000000 5 C 1.479994 2.318107 2.277024 1.399685 0.000000 6 O 3.494557 2.436899 1.202162 2.272208 3.414143 7 O 2.437711 3.494768 3.414595 2.272218 1.202137 8 C 3.109723 2.778976 3.877896 4.562369 4.269541 9 C 2.773807 3.110125 4.267969 4.559906 3.874665 10 C 2.285996 3.009705 3.838046 3.717040 2.916430 11 C 3.012648 2.294018 2.923074 3.723029 3.843063 12 C 3.289839 2.941874 3.028674 3.334526 3.566314 13 C 2.939256 3.290551 3.565449 3.333197 3.027205 14 H 1.080076 2.216644 3.319118 3.305107 2.217961 15 H 2.217989 1.080245 2.216777 3.305638 3.320841 16 H 3.740873 2.678143 3.071436 4.145711 4.533836 17 H 3.830402 3.349823 4.543961 5.401535 5.127162 18 H 3.343669 3.829661 5.124555 5.397873 4.539416 19 H 2.669699 3.737065 4.527503 4.137615 3.062376 20 H 2.988477 3.499365 3.434475 2.793308 2.531527 21 H 3.966330 4.351632 4.629483 4.355564 4.029135 22 H 3.495503 2.986035 2.528993 2.791974 3.432561 23 H 4.351656 3.970244 4.030333 4.355408 4.629475 6 7 8 9 10 6 O 0.000000 7 O 4.485133 0.000000 8 C 4.550618 5.195137 0.000000 9 C 5.194507 4.546523 1.403905 0.000000 10 C 4.878951 3.397510 2.402761 1.391128 0.000000 11 C 3.403890 4.883462 1.391281 2.402836 2.733798 12 C 3.533340 4.413140 2.509198 2.912692 2.560033 13 C 4.411642 3.532738 2.911638 2.508267 1.514484 14 H 4.465821 2.815315 3.424633 2.820149 2.545743 15 H 2.814426 4.467216 2.824652 3.425280 3.716984 16 H 3.171940 5.654086 2.148217 3.386895 3.812284 17 H 5.096596 6.089093 1.087686 2.159930 3.379448 18 H 6.087752 5.090615 2.159820 1.087699 2.154116 19 H 5.648159 3.161988 3.386932 2.148041 1.087479 20 H 4.301256 2.810591 3.853590 3.394896 2.160555 21 H 5.401547 4.352882 3.445648 2.945499 2.106737 22 H 2.807151 4.301157 3.394424 3.852243 3.335658 23 H 4.353059 5.401753 2.950099 3.451152 3.269259 11 12 13 14 15 11 C 0.000000 12 C 1.514090 0.000000 13 C 2.559227 1.557777 0.000000 14 H 3.719403 4.153285 3.615198 0.000000 15 H 2.551182 3.615870 4.153112 2.681368 0.000000 16 H 1.087472 2.218889 3.539840 4.475630 2.634249 17 H 2.154237 3.482615 3.998136 3.979057 3.033504 18 H 3.379510 3.999237 3.481831 3.027126 3.979125 19 H 3.812562 3.540381 2.219198 2.628336 4.473018 20 H 3.337835 2.209370 1.093540 3.737352 4.506610 21 H 3.265071 2.181245 1.097984 4.521195 5.153731 22 H 2.159851 1.093635 2.209322 4.503392 3.733026 23 H 2.107186 1.097929 2.181509 5.155276 4.523886 16 17 18 19 20 16 H 0.000000 17 H 2.477254 0.000000 18 H 4.271925 2.480214 0.000000 19 H 4.884036 4.272066 2.477134 0.000000 20 H 4.221923 4.935891 4.299962 2.502043 0.000000 21 H 4.213730 4.480412 3.798356 2.575215 1.743432 22 H 2.501957 4.299554 4.934350 4.219471 2.365735 23 H 2.574954 3.802849 4.486483 4.217233 2.902887 21 22 23 21 H 0.000000 22 H 2.905786 0.000000 23 H 2.280754 1.743427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413089 -0.699147 -1.112659 2 6 0 0.414118 0.699298 -1.114431 3 6 0 1.485385 1.139340 -0.195272 4 8 0 2.036289 0.001179 0.406895 5 6 0 1.486589 -1.137683 -0.193057 6 8 0 1.875067 2.243521 0.076988 7 8 0 1.877040 -2.241611 0.079016 8 6 0 -2.334017 0.698990 -0.701569 9 6 0 -2.330093 -0.704910 -0.701658 10 6 0 -1.405990 -1.367338 0.099877 11 6 0 -1.413802 1.366449 0.100531 12 6 0 -1.035710 0.779680 1.444115 13 6 0 -1.033937 -0.778096 1.444508 14 1 0 0.126147 -1.340435 -1.933011 15 1 0 0.125171 1.340933 -1.934030 16 1 0 -1.289641 2.441759 -0.003809 17 1 0 -2.872248 1.235780 -1.479532 18 1 0 -2.865323 -1.244424 -1.479823 19 1 0 -1.277503 -2.442262 -0.003272 20 1 0 -0.079735 -1.180965 1.795256 21 1 0 -1.784116 -1.140051 2.159903 22 1 0 -0.080580 1.184764 1.790048 23 1 0 -1.783127 1.140701 2.162780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958860 0.8580098 0.6608983 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2466526189 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002009 -0.000142 -0.002786 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679308613 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195615 -0.000330949 0.000191059 2 6 0.000136233 0.000354202 -0.000272409 3 6 0.000158020 -0.000342005 0.000070558 4 8 -0.000045009 0.000049312 -0.000054860 5 6 -0.000090369 0.000119937 0.000030799 6 8 -0.000076869 -0.000011365 0.000069625 7 8 0.000024741 0.000029355 -0.000012439 8 6 0.000327164 0.000192321 -0.000142632 9 6 -0.000642923 -0.000147549 0.000033691 10 6 0.000341094 0.000034462 0.000035651 11 6 -0.000270958 -0.000006817 0.000093519 12 6 0.000039969 -0.000176497 0.000113923 13 6 0.000196648 0.000042948 -0.000230714 14 1 0.000039639 0.000025305 0.000080315 15 1 0.000154292 0.000083171 -0.000028615 16 1 -0.000015766 0.000022173 0.000018429 17 1 0.000006919 0.000000545 0.000003342 18 1 -0.000005571 -0.000002076 -0.000004730 19 1 -0.000006981 0.000000766 -0.000008394 20 1 -0.000012891 0.000039103 0.000033102 21 1 0.000022143 0.000003823 0.000027694 22 1 -0.000065845 0.000018522 -0.000037894 23 1 -0.000018066 0.000001314 -0.000009018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642923 RMS 0.000151616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355117 RMS 0.000060672 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 18 19 21 22 23 24 25 27 28 29 30 31 32 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02165 -0.00150 0.00240 0.00481 0.00899 Eigenvalues --- 0.00948 0.01163 0.01274 0.01306 0.01533 Eigenvalues --- 0.01803 0.01958 0.02128 0.02214 0.02454 Eigenvalues --- 0.02936 0.03284 0.03369 0.03842 0.03953 Eigenvalues --- 0.04294 0.04664 0.04717 0.04921 0.05067 Eigenvalues --- 0.05626 0.06271 0.07137 0.08225 0.08543 Eigenvalues --- 0.09410 0.09867 0.10715 0.11099 0.11299 Eigenvalues --- 0.12637 0.13515 0.15777 0.16830 0.18732 Eigenvalues --- 0.19513 0.21693 0.22868 0.23534 0.25890 Eigenvalues --- 0.27059 0.30029 0.30326 0.31349 0.32432 Eigenvalues --- 0.33151 0.33258 0.33769 0.34426 0.35058 Eigenvalues --- 0.35293 0.35783 0.36174 0.36501 0.37981 Eigenvalues --- 0.41744 0.92665 0.937651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D14 1 0.55671 0.41834 0.21199 -0.17683 0.14413 D8 D15 D3 D68 D61 1 -0.14412 0.14252 0.13850 -0.13346 0.13165 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06829 -0.07609 0.00000 -0.02165 2 R2 0.01382 -0.00510 0.00003 -0.00150 3 R3 -0.27899 0.55671 0.00005 0.00240 4 R4 0.00572 -0.00761 0.00003 0.00481 5 R5 0.00786 0.02694 0.00003 0.00899 6 R6 -0.27783 0.41834 0.00003 0.00948 7 R7 0.01129 -0.00809 0.00001 0.01163 8 R8 0.00167 -0.01195 -0.00002 0.01274 9 R9 -0.00119 0.00021 -0.00001 0.01306 10 R10 0.25157 0.01394 -0.00001 0.01533 11 R11 0.00137 0.00430 -0.00001 0.01803 12 R12 -0.00118 0.00121 -0.00005 0.01958 13 R13 -0.05195 0.10687 0.00000 0.02128 14 R14 0.06164 -0.08180 -0.00003 0.02214 15 R15 -0.00049 0.00040 0.00002 0.02454 16 R16 0.05760 -0.08965 -0.00002 0.02936 17 R17 -0.00049 -0.00097 -0.00004 0.03284 18 R18 0.04835 -0.01393 -0.00005 0.03369 19 R19 0.00215 0.00124 0.00008 0.03842 20 R20 0.02231 -0.02340 0.00001 0.03953 21 R21 0.03282 0.21199 -0.00004 0.04294 22 R22 0.00215 0.00129 0.00001 0.04664 23 R23 0.00215 0.01333 -0.00010 0.04717 24 R24 0.00499 -0.00317 -0.00001 0.04921 25 R25 -0.00139 0.00045 0.00001 0.05067 26 R26 0.00063 0.00188 0.00006 0.05626 27 R27 -0.00263 0.00224 -0.00009 0.06271 28 A1 -0.00891 0.01243 -0.00009 0.07137 29 A2 0.01494 -0.03696 0.00001 0.08225 30 A3 -0.06088 0.04282 0.00009 0.08543 31 A4 0.01626 -0.01162 -0.00005 0.09410 32 A5 -0.01986 0.03340 -0.00005 0.09867 33 A6 0.13025 -0.11054 -0.00011 0.10715 34 A7 -0.01162 0.00321 -0.00009 0.11099 35 A8 -0.01068 0.01272 -0.00009 0.11299 36 A9 -0.05506 0.01358 0.00005 0.12637 37 A10 0.01562 -0.03494 0.00005 0.13515 38 A11 -0.02074 0.04475 0.00003 0.15777 39 A12 0.15233 -0.08906 0.00009 0.16830 40 A13 0.00762 -0.00038 0.00024 0.18732 41 A14 -0.00561 0.00095 0.00034 0.19513 42 A15 -0.01950 0.01752 0.00002 0.21693 43 A16 -0.00202 -0.00076 0.00016 0.22868 44 A17 0.00325 0.01811 0.00017 0.23534 45 A18 0.01487 -0.03791 0.00005 0.25890 46 A19 0.01133 -0.01405 -0.00025 0.27059 47 A20 0.00332 0.00398 0.00006 0.30029 48 A21 -0.00297 -0.00152 0.00004 0.30326 49 A22 -0.00035 -0.00249 0.00033 0.31349 50 A23 -0.01449 0.02728 -0.00014 0.32432 51 A24 0.02644 -0.02362 -0.00002 0.33151 52 A25 0.00677 -0.00379 0.00013 0.33258 53 A26 -0.02086 0.00863 -0.00005 0.33769 54 A27 0.01696 -0.01639 0.00001 0.34426 55 A28 0.00707 0.00665 0.00000 0.35058 56 A29 0.04587 -0.03210 -0.00003 0.35293 57 A30 0.09288 -0.08483 -0.00013 0.35783 58 A31 0.03324 -0.01771 0.00004 0.36174 59 A32 -0.04814 0.03470 -0.00005 0.36501 60 A33 -0.01321 0.01661 0.00026 0.37981 61 A34 -0.01403 0.00772 -0.00020 0.41744 62 A35 0.01924 -0.02854 0.00004 0.92665 63 A36 0.11218 -0.06593 0.00008 0.93765 64 A37 0.02924 -0.04567 0.000001000.00000 65 A38 -0.03880 0.02712 0.000001000.00000 66 A39 0.01042 -0.02754 0.000001000.00000 67 A40 -0.01612 -0.00476 0.000001000.00000 68 A41 0.11325 -0.08542 0.000001000.00000 69 A42 -0.01456 0.03800 0.000001000.00000 70 A43 0.03283 -0.02853 0.000001000.00000 71 A44 -0.01293 0.02085 0.000001000.00000 72 A45 -0.00231 0.01649 0.000001000.00000 73 A46 0.01058 -0.02112 0.000001000.00000 74 A47 -0.01233 -0.00419 0.000001000.00000 75 A48 0.01960 -0.00940 0.000001000.00000 76 A49 0.00012 -0.00598 0.000001000.00000 77 A50 -0.02730 0.02050 0.000001000.00000 78 A51 -0.02355 0.00633 0.000001000.00000 79 A52 0.05013 -0.01512 0.000001000.00000 80 A53 -0.00667 -0.00221 0.000001000.00000 81 A54 0.00700 -0.00861 0.000001000.00000 82 A55 0.00641 -0.00367 0.000001000.00000 83 A56 -0.15060 0.11080 0.000001000.00000 84 A57 -0.08532 0.06668 0.000001000.00000 85 D1 -0.00211 0.00388 0.000001000.00000 86 D2 -0.01060 0.03660 0.000001000.00000 87 D3 -0.17833 0.13850 0.000001000.00000 88 D4 0.01865 -0.01924 0.000001000.00000 89 D5 0.01016 0.01347 0.000001000.00000 90 D6 -0.15757 0.11537 0.000001000.00000 91 D7 0.17504 -0.17683 0.000001000.00000 92 D8 0.16656 -0.14412 0.000001000.00000 93 D9 -0.00117 -0.04221 0.000001000.00000 94 D10 -0.00614 -0.02535 0.000001000.00000 95 D11 -0.00638 -0.02695 0.000001000.00000 96 D12 -0.02621 0.01579 0.000001000.00000 97 D13 -0.02645 0.01419 0.000001000.00000 98 D14 -0.18336 0.14413 0.000001000.00000 99 D15 -0.18360 0.14252 0.000001000.00000 100 D16 -0.00806 -0.01119 0.000001000.00000 101 D17 0.01242 -0.02269 0.000001000.00000 102 D18 -0.00534 -0.00449 0.000001000.00000 103 D19 -0.00693 -0.01317 0.000001000.00000 104 D20 0.01355 -0.02467 0.000001000.00000 105 D21 -0.00421 -0.00647 0.000001000.00000 106 D22 0.00052 -0.00238 0.000001000.00000 107 D23 0.02100 -0.01388 0.000001000.00000 108 D24 0.00324 0.00432 0.000001000.00000 109 D25 0.00957 0.01851 0.000001000.00000 110 D26 0.00989 0.02864 0.000001000.00000 111 D27 0.01231 -0.00622 0.000001000.00000 112 D28 0.00072 0.01944 0.000001000.00000 113 D29 0.00104 0.02957 0.000001000.00000 114 D30 0.18309 -0.09480 0.000001000.00000 115 D31 0.18341 -0.08467 0.000001000.00000 116 D32 0.18583 -0.11953 0.000001000.00000 117 D33 -0.01846 -0.00401 0.000001000.00000 118 D34 -0.03243 0.00459 0.000001000.00000 119 D35 -0.01154 0.01561 0.000001000.00000 120 D36 -0.00878 0.00235 0.000001000.00000 121 D37 -0.02274 0.01095 0.000001000.00000 122 D38 -0.00186 0.02197 0.000001000.00000 123 D39 -0.01954 -0.02172 0.000001000.00000 124 D40 -0.03350 -0.01312 0.000001000.00000 125 D41 -0.01262 -0.00210 0.000001000.00000 126 D42 0.09141 -0.05097 0.000001000.00000 127 D43 -0.10284 0.08575 0.000001000.00000 128 D44 -0.01209 -0.03669 0.000001000.00000 129 D45 -0.01245 -0.04569 0.000001000.00000 130 D46 -0.03216 -0.01231 0.000001000.00000 131 D47 -0.01116 -0.02519 0.000001000.00000 132 D48 -0.02022 -0.02399 0.000001000.00000 133 D49 -0.01673 -0.02587 0.000001000.00000 134 D50 0.01109 0.03860 0.000001000.00000 135 D51 0.01136 0.04003 0.000001000.00000 136 D52 -0.06552 0.00052 0.000001000.00000 137 D53 -0.08043 0.00437 0.000001000.00000 138 D54 0.01803 -0.00052 0.000001000.00000 139 D55 0.00312 0.00333 0.000001000.00000 140 D56 0.03115 0.03951 0.000001000.00000 141 D57 -0.10298 0.12771 0.000001000.00000 142 D58 0.02622 0.01665 0.000001000.00000 143 D59 0.07352 -0.03205 0.000001000.00000 144 D60 -0.05574 0.04346 0.000001000.00000 145 D61 -0.18987 0.13165 0.000001000.00000 146 D62 -0.06067 0.02059 0.000001000.00000 147 D63 -0.01337 -0.02811 0.000001000.00000 148 D64 0.06562 -0.01561 0.000001000.00000 149 D65 0.19085 -0.12618 0.000001000.00000 150 D66 0.00196 0.02089 0.000001000.00000 151 D67 0.08205 -0.02289 0.000001000.00000 152 D68 0.20728 -0.13346 0.000001000.00000 153 D69 0.01839 0.01361 0.000001000.00000 154 D70 -0.04173 0.03578 0.000001000.00000 155 D71 0.00730 0.01770 0.000001000.00000 156 D72 -0.01616 0.02719 0.000001000.00000 157 D73 -0.13861 0.11526 0.000001000.00000 158 D74 -0.08958 0.09718 0.000001000.00000 159 D75 -0.11304 0.10667 0.000001000.00000 160 D76 0.04315 -0.02866 0.000001000.00000 161 D77 0.09217 -0.04675 0.000001000.00000 162 D78 0.06871 -0.03725 0.000001000.00000 163 D79 0.05665 -0.05653 0.000001000.00000 164 D80 0.02832 -0.03278 0.000001000.00000 165 D81 0.03312 -0.04326 0.000001000.00000 166 D82 0.13660 -0.12267 0.000001000.00000 167 D83 0.10826 -0.09891 0.000001000.00000 168 D84 0.11307 -0.10940 0.000001000.00000 169 D85 0.06620 -0.03952 0.000001000.00000 170 D86 0.03786 -0.01577 0.000001000.00000 171 D87 0.04267 -0.02625 0.000001000.00000 172 D88 -0.03392 0.02099 0.000001000.00000 173 D89 -0.06226 0.04474 0.000001000.00000 174 D90 -0.05745 0.03425 0.000001000.00000 175 D91 -0.02571 -0.00978 0.000001000.00000 176 D92 -0.02623 -0.02682 0.000001000.00000 177 D93 -0.00201 -0.01486 0.000001000.00000 178 D94 -0.01792 0.00024 0.000001000.00000 179 D95 -0.07656 0.02321 0.000001000.00000 180 D96 -0.06831 0.01214 0.000001000.00000 181 D97 0.00529 -0.03500 0.000001000.00000 182 D98 -0.05335 -0.01204 0.000001000.00000 183 D99 -0.04510 -0.02310 0.000001000.00000 184 D100 0.00030 -0.01946 0.000001000.00000 185 D101 -0.05834 0.00351 0.000001000.00000 186 D102 -0.05008 -0.00756 0.000001000.00000 187 D103 0.07794 -0.03982 0.000001000.00000 188 D104 0.04953 -0.00261 0.000001000.00000 189 D105 0.06658 -0.01970 0.000001000.00000 RFO step: Lambda0=8.137050062D-10 Lambda=-1.50465940D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07234905 RMS(Int)= 0.00303892 Iteration 2 RMS(Cart)= 0.00351375 RMS(Int)= 0.00124805 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00124804 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64268 -0.00032 0.00000 -0.01217 -0.01327 2.62941 R2 2.79678 -0.00012 0.00000 -0.00319 -0.00361 2.79317 R3 4.31991 0.00012 0.00000 -0.06487 -0.06455 4.25536 R4 2.04105 0.00003 0.00000 0.00172 0.00172 2.04277 R5 2.79405 0.00024 0.00000 0.01075 0.01045 2.80449 R6 4.33506 0.00003 0.00000 0.07335 0.07066 4.40573 R7 2.04137 -0.00008 0.00000 -0.00530 -0.00352 2.03784 R8 2.64664 -0.00001 0.00000 0.00238 0.00251 2.64914 R9 2.27176 0.00007 0.00000 0.00036 0.00036 2.27211 R10 4.77910 -0.00002 0.00000 0.08146 0.08294 4.86204 R11 2.64502 0.00006 0.00000 -0.00022 -0.00059 2.64444 R12 2.27171 0.00003 0.00000 -0.00013 -0.00013 2.27158 R13 2.65300 -0.00036 0.00000 -0.01385 -0.01334 2.63966 R14 2.62914 0.00001 0.00000 -0.00283 -0.00268 2.62646 R15 2.05543 -0.00001 0.00000 0.00060 0.00060 2.05603 R16 2.62885 0.00035 0.00000 0.01666 0.01702 2.64587 R17 2.05545 0.00000 0.00000 -0.00016 -0.00016 2.05529 R18 2.86196 0.00006 0.00000 0.00613 0.00717 2.86913 R19 2.05504 0.00000 0.00000 -0.00029 -0.00029 2.05475 R20 2.86122 0.00014 0.00000 0.00466 0.00335 2.86457 R21 4.82104 -0.00001 0.00000 -0.02000 -0.02036 4.80067 R22 2.05502 0.00001 0.00000 -0.00044 -0.00044 2.05458 R23 2.94377 0.00022 0.00000 0.01437 0.01507 2.95884 R24 2.06667 -0.00005 0.00000 -0.00227 -0.00080 2.06587 R25 2.07479 0.00001 0.00000 0.00136 0.00136 2.07615 R26 2.06649 -0.00001 0.00000 -0.00065 -0.00065 2.06584 R27 2.07489 -0.00003 0.00000 -0.00214 -0.00214 2.07275 A1 1.87189 0.00007 0.00000 0.00355 0.00404 1.87593 A2 1.86874 0.00001 0.00000 0.00110 -0.00258 1.86616 A3 2.20555 -0.00005 0.00000 -0.00419 -0.00425 2.20130 A4 1.73250 -0.00003 0.00000 -0.02657 -0.02642 1.70608 A5 2.08140 -0.00003 0.00000 -0.00444 -0.00448 2.07692 A6 1.58871 0.00003 0.00000 0.02978 0.03227 1.62098 A7 1.87273 0.00005 0.00000 0.00147 0.00101 1.87373 A8 1.86457 0.00006 0.00000 0.00378 0.00178 1.86635 A9 2.20773 -0.00007 0.00000 -0.00070 -0.00070 2.20703 A10 1.73303 -0.00002 0.00000 0.03872 0.03773 1.77076 A11 2.08139 0.00001 0.00000 0.00499 0.00610 2.08748 A12 1.58675 0.00000 0.00000 -0.04584 -0.04474 1.54201 A13 1.88643 -0.00012 0.00000 -0.00504 -0.00555 1.88089 A14 2.27708 0.00000 0.00000 0.00124 0.00030 2.27738 A15 1.61554 -0.00002 0.00000 -0.00704 -0.01105 1.60449 A16 2.11946 0.00012 0.00000 0.00399 0.00539 2.12485 A17 1.49135 0.00002 0.00000 0.14054 0.14098 1.63233 A18 1.57723 0.00003 0.00000 -0.09837 -0.09587 1.48136 A19 1.89911 -0.00001 0.00000 0.00118 0.00154 1.90065 A20 1.88610 0.00001 0.00000 -0.00129 -0.00223 1.88387 A21 2.27617 -0.00003 0.00000 -0.00144 -0.00098 2.27519 A22 2.12071 0.00002 0.00000 0.00261 0.00302 2.12373 A23 2.06909 0.00010 0.00000 0.01001 0.00941 2.07850 A24 2.08846 -0.00006 0.00000 -0.00441 -0.00435 2.08411 A25 2.09773 -0.00005 0.00000 -0.00349 -0.00311 2.09462 A26 2.06917 -0.00001 0.00000 -0.00206 -0.00260 2.06657 A27 2.08827 -0.00001 0.00000 0.00174 0.00184 2.09011 A28 2.09774 0.00001 0.00000 -0.00344 -0.00333 2.09441 A29 1.65470 -0.00001 0.00000 0.00125 0.00186 1.65656 A30 1.73323 0.00000 0.00000 0.01793 0.01534 1.74857 A31 1.71590 0.00003 0.00000 -0.00868 -0.00755 1.70835 A32 2.08229 -0.00001 0.00000 -0.00242 -0.00218 2.08011 A33 2.08808 0.00003 0.00000 0.00053 0.00035 2.08843 A34 2.02614 -0.00002 0.00000 -0.00266 -0.00240 2.02373 A35 1.65306 0.00002 0.00000 0.00698 0.00699 1.66005 A36 1.72976 -0.00003 0.00000 -0.02354 -0.02520 1.70456 A37 1.71710 0.00001 0.00000 0.00956 0.01004 1.72714 A38 2.08385 0.00000 0.00000 -0.00769 -0.00676 2.07709 A39 1.50517 0.00001 0.00000 0.04360 0.04443 1.54960 A40 2.08815 -0.00001 0.00000 0.00065 0.00065 2.08879 A41 2.15697 -0.00005 0.00000 -0.03066 -0.03409 2.12287 A42 2.02621 0.00001 0.00000 0.00985 0.00938 2.03559 A43 1.43488 0.00002 0.00000 -0.02099 -0.01952 1.41535 A44 1.96931 -0.00003 0.00000 -0.00492 -0.00567 1.96364 A45 1.93397 0.00002 0.00000 -0.00367 -0.00608 1.92788 A46 1.85816 0.00000 0.00000 0.00009 0.00086 1.85902 A47 1.94908 0.00002 0.00000 0.01064 0.01248 1.96156 A48 1.90650 0.00002 0.00000 -0.00409 -0.00406 1.90243 A49 1.83972 -0.00002 0.00000 0.00183 0.00241 1.84213 A50 1.96987 -0.00007 0.00000 0.00221 0.00122 1.97109 A51 1.93456 -0.00001 0.00000 -0.00086 -0.00125 1.93331 A52 1.85707 0.00002 0.00000 0.00098 0.00202 1.85909 A53 1.94925 0.00003 0.00000 -0.00195 -0.00151 1.94773 A54 1.90608 0.00003 0.00000 0.00052 0.00069 1.90678 A55 1.83977 -0.00001 0.00000 -0.00095 -0.00112 1.83866 A56 1.11767 0.00002 0.00000 0.04477 0.04370 1.16137 A57 1.86066 0.00004 0.00000 -0.03195 -0.03740 1.82325 D1 -0.00169 0.00000 0.00000 -0.04260 -0.04334 -0.04503 D2 -1.84689 -0.00002 0.00000 -0.08817 -0.08698 -1.93387 D3 2.61845 -0.00002 0.00000 -0.02957 -0.02856 2.58989 D4 1.84428 0.00000 0.00000 -0.07055 -0.07241 1.77188 D5 -0.00092 -0.00002 0.00000 -0.11612 -0.11604 -0.11696 D6 -1.81876 -0.00002 0.00000 -0.05752 -0.05763 -1.87639 D7 -2.61603 0.00003 0.00000 -0.03179 -0.03340 -2.64943 D8 1.82195 0.00001 0.00000 -0.07737 -0.07704 1.74491 D9 0.00411 0.00001 0.00000 -0.01876 -0.01862 -0.01451 D10 0.07523 0.00002 0.00000 0.03593 0.03657 0.11180 D11 -3.08828 0.00001 0.00000 0.02924 0.02816 -3.06012 D12 -1.86609 -0.00001 0.00000 0.04421 0.04859 -1.81750 D13 1.25359 -0.00001 0.00000 0.03753 0.04018 1.29377 D14 2.73388 -0.00002 0.00000 0.02589 0.02729 2.76117 D15 -0.42963 -0.00002 0.00000 0.01920 0.01888 -0.41075 D16 1.01695 -0.00007 0.00000 0.09922 0.09933 1.11628 D17 -1.09082 -0.00006 0.00000 0.09791 0.09803 -0.99280 D18 3.12738 -0.00004 0.00000 0.09843 0.09870 -3.05711 D19 2.96076 -0.00001 0.00000 0.09294 0.09279 3.05355 D20 0.85299 0.00001 0.00000 0.09163 0.09149 0.94448 D21 -1.21199 0.00002 0.00000 0.09215 0.09216 -1.11983 D22 -1.23014 -0.00004 0.00000 0.09129 0.09111 -1.13903 D23 2.94527 -0.00002 0.00000 0.08998 0.08981 3.03509 D24 0.88029 -0.00001 0.00000 0.09050 0.09048 0.97077 D25 -0.07237 -0.00002 0.00000 0.03552 0.03601 -0.03636 D26 3.09155 -0.00005 0.00000 0.02553 0.02705 3.11860 D27 -1.57416 -0.00003 0.00000 -0.10996 -0.10847 -1.68264 D28 1.86487 0.00005 0.00000 0.05542 0.05366 1.91853 D29 -1.25439 0.00002 0.00000 0.04543 0.04469 -1.20970 D30 -2.73708 0.00003 0.00000 0.02551 0.02469 -2.71239 D31 0.42684 0.00000 0.00000 0.01553 0.01573 0.44257 D32 2.04431 0.00002 0.00000 -0.11996 -0.11979 1.92452 D33 -1.01502 0.00005 0.00000 0.11230 0.11214 -0.90287 D34 1.09331 0.00005 0.00000 0.10151 0.10204 1.19535 D35 -3.12538 0.00006 0.00000 0.10833 0.10795 -3.01744 D36 -2.95872 -0.00001 0.00000 0.09454 0.09537 -2.86335 D37 -0.85039 -0.00001 0.00000 0.08375 0.08527 -0.76513 D38 1.21410 0.00000 0.00000 0.09057 0.09117 1.30527 D39 1.23253 -0.00002 0.00000 0.09417 0.09473 1.32726 D40 -2.94233 -0.00002 0.00000 0.08338 0.08463 -2.85770 D41 -0.87784 -0.00001 0.00000 0.09020 0.09053 -0.78730 D42 1.95200 0.00005 0.00000 -0.03220 -0.03322 1.91878 D43 -1.76614 0.00003 0.00000 -0.01897 -0.01848 -1.78462 D44 0.12076 0.00002 0.00000 -0.01295 -0.01301 0.10775 D45 -3.04074 0.00005 0.00000 -0.00407 -0.00506 -3.04580 D46 1.71276 0.00001 0.00000 0.02566 0.02100 1.73376 D47 0.10103 -0.00003 0.00000 0.16550 0.16338 0.26441 D48 -1.78302 0.00009 0.00000 0.16708 0.16357 -1.61945 D49 2.37936 -0.00003 0.00000 0.16008 0.16236 2.54172 D50 -0.12176 -0.00003 0.00000 -0.01366 -0.01380 -0.13556 D51 3.03940 -0.00003 0.00000 -0.00763 -0.00622 3.03319 D52 -0.00039 -0.00001 0.00000 -0.03600 -0.03650 -0.03689 D53 -2.89053 0.00003 0.00000 -0.01890 -0.01864 -2.90916 D54 2.89021 -0.00004 0.00000 -0.02720 -0.02816 2.86205 D55 0.00007 0.00000 0.00000 -0.01010 -0.01031 -0.01023 D56 1.18138 -0.00005 0.00000 -0.02117 -0.02217 1.15921 D57 -0.62022 -0.00002 0.00000 0.00381 0.00448 -0.61573 D58 1.59316 -0.00007 0.00000 -0.00696 -0.00943 1.58374 D59 2.96909 -0.00003 0.00000 -0.00567 -0.00604 2.96305 D60 -1.70785 -0.00002 0.00000 -0.02990 -0.03038 -1.73823 D61 2.77374 0.00001 0.00000 -0.00491 -0.00373 2.77001 D62 -1.29606 -0.00004 0.00000 -0.01569 -0.01764 -1.31371 D63 0.07986 0.00000 0.00000 -0.01439 -0.01425 0.06561 D64 -1.18409 0.00007 0.00000 -0.00765 -0.00551 -1.18961 D65 0.62219 0.00006 0.00000 0.01350 0.01303 0.63522 D66 -2.97137 0.00004 0.00000 0.00163 0.00213 -2.96924 D67 1.70464 0.00003 0.00000 -0.02408 -0.02265 1.68199 D68 -2.77227 0.00001 0.00000 -0.00293 -0.00411 -2.77637 D69 -0.08264 0.00000 0.00000 -0.01479 -0.01501 -0.09765 D70 1.17047 -0.00003 0.00000 0.05334 0.05289 1.22336 D71 -1.03091 -0.00001 0.00000 0.05491 0.05496 -0.97594 D72 -3.02249 -0.00001 0.00000 0.05591 0.05578 -2.96670 D73 -0.59084 -0.00001 0.00000 0.04172 0.04204 -0.54881 D74 -2.79222 0.00001 0.00000 0.04328 0.04411 -2.74812 D75 1.49938 0.00001 0.00000 0.04428 0.04493 1.54431 D76 2.98713 0.00000 0.00000 0.05236 0.05185 3.03897 D77 0.78575 0.00002 0.00000 0.05393 0.05392 0.83966 D78 -1.20584 0.00002 0.00000 0.05493 0.05474 -1.15110 D79 -1.17241 0.00000 0.00000 0.05510 0.05509 -1.11733 D80 1.02783 0.00001 0.00000 0.06254 0.06248 1.09031 D81 3.01965 0.00000 0.00000 0.06293 0.06279 3.08245 D82 0.58531 0.00000 0.00000 0.04704 0.04657 0.63188 D83 2.78555 0.00001 0.00000 0.05448 0.05397 2.83952 D84 -1.50581 0.00000 0.00000 0.05488 0.05428 -1.45153 D85 -1.27318 0.00002 0.00000 0.01518 0.01581 -1.25737 D86 0.92706 0.00003 0.00000 0.02262 0.02321 0.95027 D87 2.91888 0.00001 0.00000 0.02301 0.02352 2.94240 D88 -2.98858 0.00001 0.00000 0.05409 0.05475 -2.93382 D89 -0.78834 0.00002 0.00000 0.06154 0.06215 -0.72618 D90 1.20349 0.00000 0.00000 0.06193 0.06246 1.26595 D91 -1.91255 -0.00002 0.00000 0.08346 0.08353 -1.82902 D92 0.23682 -0.00003 0.00000 0.09565 0.09528 0.33210 D93 2.26553 -0.00001 0.00000 0.08812 0.08890 2.35443 D94 0.00350 0.00002 0.00000 -0.06488 -0.06469 -0.06118 D95 2.19699 -0.00002 0.00000 -0.06585 -0.06662 2.13037 D96 -2.05825 0.00001 0.00000 -0.06783 -0.06844 -2.12669 D97 -2.18860 0.00001 0.00000 -0.06460 -0.06201 -2.25061 D98 0.00489 -0.00003 0.00000 -0.06557 -0.06394 -0.05905 D99 2.03283 -0.00001 0.00000 -0.06755 -0.06576 1.96707 D100 2.06655 0.00001 0.00000 -0.07055 -0.06978 1.99677 D101 -2.02315 -0.00003 0.00000 -0.07152 -0.07171 -2.09486 D102 0.00480 0.00000 0.00000 -0.07350 -0.07353 -0.06874 D103 -0.78040 0.00000 0.00000 -0.13042 -0.12930 -0.90971 D104 1.43107 -0.00002 0.00000 -0.13160 -0.13198 1.29909 D105 -2.78381 0.00000 0.00000 -0.12977 -0.12871 -2.91252 Item Value Threshold Converged? Maximum Force 0.000355 0.000015 NO RMS Force 0.000061 0.000010 NO Maximum Displacement 0.363545 0.000060 NO RMS Displacement 0.072566 0.000040 NO Predicted change in Energy=-4.441071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656311 0.801902 0.177085 2 6 0 -1.594462 -0.136913 0.594891 3 6 0 -0.849168 -1.344447 1.029492 4 8 0 0.515119 -1.106402 0.812040 5 6 0 0.684007 0.221060 0.402685 6 8 0 -1.245452 -2.385708 1.481577 7 8 0 1.775658 0.703288 0.258724 8 6 0 -2.987355 0.341125 -1.808481 9 6 0 -1.956201 1.190345 -2.216801 10 6 0 -0.634788 0.750052 -2.074053 11 6 0 -2.669981 -0.920551 -1.319435 12 6 0 -1.495477 -1.667578 -1.919716 13 6 0 -0.313766 -0.715692 -2.305792 14 1 0 -0.773472 1.876145 0.205461 15 1 0 -2.564728 0.070928 1.017135 16 1 0 -3.440553 -1.523806 -0.845738 17 1 0 -3.986614 0.745929 -1.662312 18 1 0 -2.162405 2.243461 -2.393791 19 1 0 0.184607 1.447267 -2.231414 20 1 0 0.611488 -0.995354 -1.795135 21 1 0 -0.098348 -0.822341 -3.375983 22 1 0 -1.178532 -2.477198 -1.257014 23 1 0 -1.869644 -2.159807 -2.827869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391425 0.000000 3 C 2.317456 1.484075 0.000000 4 O 2.327453 2.331821 1.401866 0.000000 5 C 1.478082 2.314413 2.279106 1.399375 0.000000 6 O 3.494230 2.442355 1.202351 2.276953 3.417903 7 O 2.435337 3.489507 3.417165 2.273785 1.202070 8 C 3.096539 2.818665 3.932822 4.607579 4.287490 9 C 2.751598 3.130189 4.264869 4.533910 3.843425 10 C 2.251838 2.971691 3.750317 3.619149 2.855395 11 C 3.043236 2.331411 3.002084 3.837003 3.939316 12 C 3.346506 2.945502 3.036438 3.438008 3.702789 13 C 2.930035 3.223217 3.436002 3.249705 3.034617 14 H 1.080986 2.208639 3.325202 3.305146 2.214147 15 H 2.209539 1.078381 2.224092 3.303578 3.309739 16 H 3.769228 2.721569 3.203738 4.309268 4.649205 17 H 3.804922 3.405403 4.632391 5.460691 5.133653 18 H 3.309957 3.862767 5.129965 5.354257 4.473527 19 H 2.631445 3.696311 4.415412 3.986612 2.948128 20 H 2.954166 3.363831 3.199047 2.611318 2.513033 21 H 3.946363 4.298373 4.499393 4.242237 3.997386 22 H 3.616884 3.013218 2.572881 3.004750 3.674813 23 H 4.390175 3.985362 4.072520 4.477242 4.756693 6 7 8 9 10 6 O 0.000000 7 O 4.490476 0.000000 8 C 4.614577 5.204882 0.000000 9 C 5.193392 4.504689 1.396846 0.000000 10 C 4.780001 3.354741 2.402566 1.400132 0.000000 11 C 3.467224 4.989104 1.389862 2.402213 2.739047 12 C 3.485257 4.589873 2.504588 2.910026 2.570903 13 C 4.242777 3.599436 2.917578 2.517636 1.518277 14 H 4.473771 2.806509 3.363559 2.781461 2.546273 15 H 2.826881 4.451295 2.869796 3.475880 3.706930 16 H 3.313267 5.778291 2.147144 3.383744 3.814643 17 H 5.215856 6.074206 1.088003 2.151172 3.377024 18 H 6.106430 4.991625 2.154533 1.087612 2.160120 19 H 5.524768 3.047251 3.385818 2.156219 1.087326 20 H 4.014742 2.908439 3.839013 3.398251 2.162739 21 H 5.230283 4.364693 3.486699 2.974260 2.110736 22 H 2.740936 4.597847 3.393950 3.869991 3.373182 23 H 4.360272 5.568895 2.922856 3.406525 3.249674 11 12 13 14 15 11 C 0.000000 12 C 1.515865 0.000000 13 C 2.562541 1.565753 0.000000 14 H 3.707232 4.194716 3.638041 0.000000 15 H 2.540408 3.576422 4.089920 2.669499 0.000000 16 H 1.087237 2.226526 3.544235 4.447247 2.603947 17 H 2.151335 3.478080 4.005024 3.884617 3.107543 18 H 3.379770 3.995719 3.490244 2.969877 4.064011 19 H 3.819285 3.552759 2.220878 2.653340 4.472832 20 H 3.316613 2.215108 1.093195 3.763776 4.374262 21 H 3.294287 2.187946 1.096854 4.534794 5.116683 22 H 2.156726 1.093212 2.225008 4.610261 3.685952 23 H 2.109897 1.098650 2.186044 5.166390 4.499264 16 17 18 19 20 16 H 0.000000 17 H 2.473190 0.000000 18 H 4.268774 2.470911 0.000000 19 H 4.887653 4.267884 2.483698 0.000000 20 H 4.195193 4.918562 4.306135 2.517730 0.000000 21 H 4.250238 4.529321 3.824157 2.557581 1.741517 22 H 2.488944 4.293965 4.954280 4.267204 2.385290 23 H 2.607891 3.779337 4.434287 4.193648 2.928908 21 22 23 21 H 0.000000 22 H 2.897478 0.000000 23 H 2.286205 1.745267 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450283 -0.729345 -1.076512 2 6 0 0.380078 0.658954 -1.137820 3 6 0 1.413873 1.195577 -0.218156 4 8 0 2.040602 0.106369 0.403186 5 6 0 1.564933 -1.078020 -0.170584 6 8 0 1.724228 2.330237 0.030585 7 8 0 2.030390 -2.149002 0.114580 8 6 0 -2.404483 0.429266 -0.765890 9 6 0 -2.251680 -0.949877 -0.605282 10 6 0 -1.240137 -1.413445 0.244573 11 6 0 -1.581890 1.288507 -0.047030 12 6 0 -1.164698 0.902497 1.358243 13 6 0 -0.922944 -0.637004 1.510152 14 1 0 0.182849 -1.416504 -1.866968 15 1 0 0.061978 1.247712 -1.983446 16 1 0 -1.574055 2.349675 -0.283560 17 1 0 -2.990425 0.808274 -1.600622 18 1 0 -2.726074 -1.630978 -1.308099 19 1 0 -0.995989 -2.472855 0.262509 20 1 0 0.092292 -0.852958 1.853277 21 1 0 -1.583626 -1.031416 2.291833 22 1 0 -0.301400 1.492955 1.676343 23 1 0 -1.987323 1.202599 2.021764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1980257 0.8548013 0.6579957 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7056471813 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.98D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998805 0.034722 -0.000423 -0.034398 Ang= 5.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678726995 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126937 0.004013860 -0.001748081 2 6 -0.002939799 -0.005534422 0.001982432 3 6 -0.002426400 0.003551275 -0.000609861 4 8 0.000571098 -0.000749247 0.000826993 5 6 0.001349358 -0.001259476 -0.000641592 6 8 0.001020045 0.000385495 -0.000365911 7 8 -0.000252124 -0.000434089 0.000340505 8 6 -0.004838557 -0.001980434 0.002043829 9 6 0.009006737 0.001037758 -0.000225728 10 6 -0.005011253 0.000426237 -0.001670822 11 6 0.003008087 -0.000513156 -0.000879381 12 6 -0.000079857 0.002319848 -0.001013251 13 6 -0.002005928 -0.000671152 0.002103827 14 1 0.000247539 -0.000369575 0.000081852 15 1 -0.000854056 -0.000077564 0.000740060 16 1 0.000162535 -0.000264430 -0.000144994 17 1 -0.000130374 -0.000103126 -0.000133576 18 1 0.000070322 0.000001680 -0.000172574 19 1 -0.000071183 0.000151450 -0.000197881 20 1 -0.000071859 -0.000294308 -0.000248007 21 1 -0.000384771 -0.000155852 -0.000371113 22 1 0.001392309 0.000445851 0.000092590 23 1 0.000111195 0.000073378 0.000210685 ------------------------------------------------------------------- Cartesian Forces: Max 0.009006737 RMS 0.001957946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005032715 RMS 0.000766432 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 26 27 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02087 -0.00030 0.00181 0.00384 0.00766 Eigenvalues --- 0.00903 0.01088 0.01268 0.01307 0.01525 Eigenvalues --- 0.01813 0.01979 0.02152 0.02254 0.02474 Eigenvalues --- 0.02947 0.03282 0.03367 0.03834 0.03933 Eigenvalues --- 0.04311 0.04669 0.04728 0.04902 0.05060 Eigenvalues --- 0.05626 0.06225 0.06882 0.08210 0.08491 Eigenvalues --- 0.09409 0.09881 0.10774 0.11117 0.11340 Eigenvalues --- 0.12606 0.13473 0.15779 0.16839 0.18763 Eigenvalues --- 0.19661 0.21691 0.22824 0.23606 0.25897 Eigenvalues --- 0.27142 0.30045 0.30327 0.31409 0.32436 Eigenvalues --- 0.33149 0.33268 0.33949 0.34425 0.35058 Eigenvalues --- 0.35296 0.35798 0.36163 0.36512 0.38057 Eigenvalues --- 0.41759 0.92668 0.937661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D14 1 0.55574 0.41370 0.22227 -0.18789 0.15689 D15 D8 D68 D3 D61 1 0.15624 -0.15545 -0.13528 0.13109 0.12959 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06856 -0.07694 0.00043 -0.02087 2 R2 0.01354 -0.00736 -0.00012 -0.00030 3 R3 -0.26360 0.55574 0.00116 0.00181 4 R4 0.00534 -0.00770 -0.00035 0.00384 5 R5 0.00580 0.02570 0.00034 0.00766 6 R6 -0.27571 0.41370 -0.00008 0.00903 7 R7 0.00998 -0.00663 0.00019 0.01088 8 R8 0.00071 -0.01311 -0.00003 0.01268 9 R9 -0.00117 0.00029 0.00001 0.01307 10 R10 0.24425 0.02039 -0.00019 0.01525 11 R11 -0.00010 0.00687 0.00030 0.01813 12 R12 -0.00110 0.00122 0.00012 0.01979 13 R13 -0.05074 0.10444 0.00047 0.02152 14 R14 0.06146 -0.08107 -0.00012 0.02254 15 R15 -0.00055 0.00048 -0.00031 0.02474 16 R16 0.05305 -0.08416 0.00000 0.02947 17 R17 -0.00046 -0.00085 0.00016 0.03282 18 R18 0.05085 -0.01958 0.00050 0.03367 19 R19 0.00213 0.00109 -0.00068 0.03834 20 R20 0.01929 -0.01928 -0.00047 0.03933 21 R21 0.04509 0.22227 -0.00020 0.04311 22 R22 0.00215 0.00131 -0.00054 0.04669 23 R23 0.00198 0.01437 0.00085 0.04728 24 R24 0.00672 -0.00508 0.00010 0.04902 25 R25 -0.00151 -0.00005 -0.00050 0.05060 26 R26 0.00068 0.00193 -0.00075 0.05626 27 R27 -0.00234 0.00215 0.00048 0.06225 28 A1 -0.00777 0.01084 0.00003 0.06882 29 A2 0.01555 -0.03802 0.00010 0.08210 30 A3 -0.06246 0.05072 -0.00032 0.08491 31 A4 0.01470 -0.01410 0.00031 0.09409 32 A5 -0.01923 0.03655 0.00044 0.09881 33 A6 0.12854 -0.12128 0.00115 0.10774 34 A7 -0.01397 0.00609 -0.00130 0.11117 35 A8 -0.01019 0.01511 0.00045 0.11340 36 A9 -0.05051 0.00616 -0.00032 0.12606 37 A10 0.01061 -0.03673 -0.00024 0.13473 38 A11 -0.02034 0.04219 -0.00086 0.15779 39 A12 0.15555 -0.08008 -0.00120 0.16839 40 A13 0.01007 -0.00232 -0.00267 0.18763 41 A14 -0.00571 -0.00081 -0.00435 0.19661 42 A15 -0.01678 0.02022 0.00018 0.21691 43 A16 -0.00438 0.00303 -0.00155 0.22824 44 A17 -0.01815 0.01829 -0.00226 0.23606 45 A18 0.02771 -0.03901 -0.00064 0.25897 46 A19 0.01009 -0.01409 0.00344 0.27142 47 A20 0.00335 0.00507 -0.00057 0.30045 48 A21 -0.00264 -0.00115 -0.00041 0.30327 49 A22 -0.00069 -0.00394 -0.00430 0.31409 50 A23 -0.01521 0.02423 0.00211 0.32436 51 A24 0.02630 -0.02258 0.00009 0.33149 52 A25 0.00668 -0.00301 -0.00205 0.33268 53 A26 -0.02164 0.01192 0.00052 0.33949 54 A27 0.01704 -0.01695 -0.00035 0.34425 55 A28 0.00784 0.00423 -0.00004 0.35058 56 A29 0.04445 -0.03460 0.00048 0.35296 57 A30 0.09280 -0.08275 0.00167 0.35798 58 A31 0.03220 -0.01900 -0.00057 0.36163 59 A32 -0.04818 0.03567 0.00087 0.36512 60 A33 -0.01307 0.01520 -0.00341 0.38057 61 A34 -0.01464 0.01024 0.00300 0.41759 62 A35 0.01837 -0.02922 -0.00052 0.92668 63 A36 0.11459 -0.06114 -0.00096 0.93766 64 A37 0.02757 -0.04410 0.000001000.00000 65 A38 -0.03757 0.02470 0.000001000.00000 66 A39 0.00339 -0.02747 0.000001000.00000 67 A40 -0.01669 -0.00125 0.000001000.00000 68 A41 0.11988 -0.08226 0.000001000.00000 69 A42 -0.01385 0.03361 0.000001000.00000 70 A43 0.03384 -0.02481 0.000001000.00000 71 A44 -0.01517 0.02406 0.000001000.00000 72 A45 -0.00286 0.01509 0.000001000.00000 73 A46 0.01209 -0.02088 0.000001000.00000 74 A47 -0.00904 -0.01021 0.000001000.00000 75 A48 0.01997 -0.00760 0.000001000.00000 76 A49 -0.00231 -0.00348 0.000001000.00000 77 A50 -0.02589 0.01691 0.000001000.00000 78 A51 -0.02466 0.00775 0.000001000.00000 79 A52 0.05047 -0.01372 0.000001000.00000 80 A53 -0.00635 -0.00208 0.000001000.00000 81 A54 0.00545 -0.00670 0.000001000.00000 82 A55 0.00680 -0.00461 0.000001000.00000 83 A56 -0.15554 0.10438 0.000001000.00000 84 A57 -0.07610 0.06438 0.000001000.00000 85 D1 0.00357 0.00776 0.000001000.00000 86 D2 0.00188 0.04020 0.000001000.00000 87 D3 -0.17280 0.13109 0.000001000.00000 88 D4 0.02322 -0.01902 0.000001000.00000 89 D5 0.02152 0.01342 0.000001000.00000 90 D6 -0.15315 0.10430 0.000001000.00000 91 D7 0.17641 -0.18789 0.000001000.00000 92 D8 0.17472 -0.15545 0.000001000.00000 93 D9 0.00004 -0.06457 0.000001000.00000 94 D10 -0.01013 -0.02825 0.000001000.00000 95 D11 -0.00945 -0.02890 0.000001000.00000 96 D12 -0.03058 0.01546 0.000001000.00000 97 D13 -0.02991 0.01481 0.000001000.00000 98 D14 -0.18447 0.15689 0.000001000.00000 99 D15 -0.18379 0.15624 0.000001000.00000 100 D16 -0.01967 -0.00684 0.000001000.00000 101 D17 -0.00054 -0.01765 0.000001000.00000 102 D18 -0.01773 -0.00208 0.000001000.00000 103 D19 -0.01840 -0.01047 0.000001000.00000 104 D20 0.00073 -0.02128 0.000001000.00000 105 D21 -0.01646 -0.00571 0.000001000.00000 106 D22 -0.01213 0.00233 0.000001000.00000 107 D23 0.00700 -0.00848 0.000001000.00000 108 D24 -0.01020 0.00709 0.000001000.00000 109 D25 0.00429 0.01523 0.000001000.00000 110 D26 0.00586 0.02360 0.000001000.00000 111 D27 0.02822 -0.01042 0.000001000.00000 112 D28 -0.00733 0.01861 0.000001000.00000 113 D29 -0.00576 0.02698 0.000001000.00000 114 D30 0.17688 -0.08665 0.000001000.00000 115 D31 0.17845 -0.07828 0.000001000.00000 116 D32 0.20082 -0.11230 0.000001000.00000 117 D33 -0.03320 0.00228 0.000001000.00000 118 D34 -0.04705 0.01042 0.000001000.00000 119 D35 -0.02587 0.01935 0.000001000.00000 120 D36 -0.01870 0.00553 0.000001000.00000 121 D37 -0.03255 0.01366 0.000001000.00000 122 D38 -0.01137 0.02260 0.000001000.00000 123 D39 -0.03255 -0.01720 0.000001000.00000 124 D40 -0.04639 -0.00907 0.000001000.00000 125 D41 -0.02521 -0.00013 0.000001000.00000 126 D42 0.09572 -0.04150 0.000001000.00000 127 D43 -0.09979 0.08448 0.000001000.00000 128 D44 -0.00965 -0.03511 0.000001000.00000 129 D45 -0.01108 -0.04263 0.000001000.00000 130 D46 -0.03241 -0.00807 0.000001000.00000 131 D47 -0.03468 -0.01533 0.000001000.00000 132 D48 -0.04251 -0.01555 0.000001000.00000 133 D49 -0.03982 -0.01669 0.000001000.00000 134 D50 0.01164 0.03989 0.000001000.00000 135 D51 0.01108 0.04043 0.000001000.00000 136 D52 -0.06363 0.00638 0.000001000.00000 137 D53 -0.07811 0.00894 0.000001000.00000 138 D54 0.01892 -0.00024 0.000001000.00000 139 D55 0.00444 0.00232 0.000001000.00000 140 D56 0.03541 0.03715 0.000001000.00000 141 D57 -0.10073 0.12018 0.000001000.00000 142 D58 0.03172 0.01204 0.000001000.00000 143 D59 0.07512 -0.03260 0.000001000.00000 144 D60 -0.05040 0.04656 0.000001000.00000 145 D61 -0.18654 0.12959 0.000001000.00000 146 D62 -0.05409 0.02145 0.000001000.00000 147 D63 -0.01069 -0.02320 0.000001000.00000 148 D64 0.06527 -0.02023 0.000001000.00000 149 D65 0.18912 -0.12936 0.000001000.00000 150 D66 0.00365 0.01959 0.000001000.00000 151 D67 0.08123 -0.02615 0.000001000.00000 152 D68 0.20508 -0.13528 0.000001000.00000 153 D69 0.01961 0.01367 0.000001000.00000 154 D70 -0.04694 0.03837 0.000001000.00000 155 D71 0.00134 0.02183 0.000001000.00000 156 D72 -0.02212 0.03096 0.000001000.00000 157 D73 -0.14150 0.11890 0.000001000.00000 158 D74 -0.09322 0.10237 0.000001000.00000 159 D75 -0.11669 0.11150 0.000001000.00000 160 D76 0.03644 -0.02564 0.000001000.00000 161 D77 0.08472 -0.04217 0.000001000.00000 162 D78 0.06126 -0.03305 0.000001000.00000 163 D79 0.04997 -0.04980 0.000001000.00000 164 D80 0.02401 -0.03289 0.000001000.00000 165 D81 0.02644 -0.04087 0.000001000.00000 166 D82 0.12988 -0.11401 0.000001000.00000 167 D83 0.10392 -0.09709 0.000001000.00000 168 D84 0.10635 -0.10507 0.000001000.00000 169 D85 0.06198 -0.03097 0.000001000.00000 170 D86 0.03602 -0.01405 0.000001000.00000 171 D87 0.03845 -0.02204 0.000001000.00000 172 D88 -0.04116 0.02567 0.000001000.00000 173 D89 -0.06712 0.04259 0.000001000.00000 174 D90 -0.06469 0.03460 0.000001000.00000 175 D91 -0.03712 -0.00408 0.000001000.00000 176 D92 -0.03469 -0.02536 0.000001000.00000 177 D93 -0.01552 -0.01101 0.000001000.00000 178 D94 -0.01023 -0.00654 0.000001000.00000 179 D95 -0.06888 0.01553 0.000001000.00000 180 D96 -0.06093 0.00457 0.000001000.00000 181 D97 0.01300 -0.03793 0.000001000.00000 182 D98 -0.04564 -0.01586 0.000001000.00000 183 D99 -0.03769 -0.02682 0.000001000.00000 184 D100 0.00854 -0.02278 0.000001000.00000 185 D101 -0.05010 -0.00071 0.000001000.00000 186 D102 -0.04215 -0.01167 0.000001000.00000 187 D103 0.09754 -0.04338 0.000001000.00000 188 D104 0.06819 -0.00739 0.000001000.00000 189 D105 0.08601 -0.02429 0.000001000.00000 RFO step: Lambda0=8.819654780D-06 Lambda=-1.03267998D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.02655347 RMS(Int)= 0.00096711 Iteration 2 RMS(Cart)= 0.00073624 RMS(Int)= 0.00061900 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00061900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62941 0.00415 0.00000 0.01715 0.01733 2.64674 R2 2.79317 0.00148 0.00000 -0.00736 -0.00726 2.78591 R3 4.25536 0.00010 0.00000 0.15952 0.15961 4.41496 R4 2.04277 -0.00039 0.00000 -0.00244 -0.00244 2.04033 R5 2.80449 -0.00263 0.00000 0.00458 0.00445 2.80895 R6 4.40573 -0.00047 0.00000 -0.17235 -0.17336 4.23237 R7 2.03784 0.00057 0.00000 0.00677 0.00723 2.04508 R8 2.64914 0.00017 0.00000 -0.00768 -0.00794 2.64120 R9 2.27211 -0.00081 0.00000 -0.00065 -0.00065 2.27147 R10 4.86204 0.00001 0.00000 0.03389 0.03448 4.89652 R11 2.64444 -0.00051 0.00000 0.00735 0.00713 2.65156 R12 2.27158 -0.00045 0.00000 -0.00007 -0.00007 2.27151 R13 2.63966 0.00487 0.00000 0.01863 0.01919 2.65885 R14 2.62646 0.00009 0.00000 0.00671 0.00690 2.63336 R15 2.05603 0.00006 0.00000 -0.00094 -0.00094 2.05509 R16 2.64587 -0.00503 0.00000 -0.02702 -0.02668 2.61918 R17 2.05529 0.00001 0.00000 0.00015 0.00015 2.05544 R18 2.86913 -0.00064 0.00000 -0.00928 -0.00972 2.85941 R19 2.05475 0.00007 0.00000 0.00040 0.00040 2.05515 R20 2.86457 -0.00143 0.00000 0.00051 0.00075 2.86532 R21 4.80067 0.00019 0.00000 -0.00401 -0.00413 4.79654 R22 2.05458 -0.00003 0.00000 0.00033 0.00033 2.05491 R23 2.95884 -0.00271 0.00000 -0.02275 -0.02314 2.93570 R24 2.06587 0.00019 0.00000 -0.00137 -0.00115 2.06472 R25 2.07615 -0.00025 0.00000 -0.00167 -0.00167 2.07447 R26 2.06584 -0.00010 0.00000 -0.00022 -0.00022 2.06562 R27 2.07275 0.00030 0.00000 0.00249 0.00249 2.07524 A1 1.87593 -0.00076 0.00000 0.00937 0.00902 1.88495 A2 1.86616 -0.00043 0.00000 -0.03565 -0.03594 1.83022 A3 2.20130 0.00056 0.00000 0.01273 0.01138 2.21268 A4 1.70608 0.00060 0.00000 -0.01526 -0.01491 1.69117 A5 2.07692 0.00019 0.00000 0.01345 0.01266 2.08958 A6 1.62098 -0.00008 0.00000 -0.01505 -0.01481 1.60616 A7 1.87373 -0.00064 0.00000 -0.01364 -0.01410 1.85964 A8 1.86635 -0.00046 0.00000 0.03078 0.03062 1.89697 A9 2.20703 0.00067 0.00000 -0.01806 -0.02353 2.18350 A10 1.77076 0.00033 0.00000 0.00387 0.00380 1.77456 A11 2.08748 -0.00005 0.00000 -0.03005 -0.03282 2.05466 A12 1.54201 0.00021 0.00000 0.07990 0.08146 1.62348 A13 1.88089 0.00139 0.00000 0.00799 0.00830 1.88918 A14 2.27738 0.00012 0.00000 -0.00431 -0.00462 2.27276 A15 1.60449 -0.00001 0.00000 -0.00192 -0.00242 1.60208 A16 2.12485 -0.00151 0.00000 -0.00378 -0.00380 2.12104 A17 1.63233 -0.00034 0.00000 -0.00658 -0.00620 1.62613 A18 1.48136 0.00012 0.00000 0.00010 0.00015 1.48150 A19 1.90065 0.00022 0.00000 0.00149 0.00114 1.90180 A20 1.88387 -0.00016 0.00000 -0.00313 -0.00310 1.88077 A21 2.27519 0.00051 0.00000 0.01022 0.01015 2.28535 A22 2.12373 -0.00034 0.00000 -0.00670 -0.00677 2.11696 A23 2.07850 -0.00142 0.00000 -0.01728 -0.01724 2.06126 A24 2.08411 0.00088 0.00000 0.00544 0.00545 2.08956 A25 2.09462 0.00061 0.00000 0.00937 0.00926 2.10388 A26 2.06657 0.00042 0.00000 0.00839 0.00854 2.07511 A27 2.09011 -0.00001 0.00000 -0.00300 -0.00318 2.08693 A28 2.09441 -0.00028 0.00000 -0.00031 -0.00044 2.09397 A29 1.65656 0.00027 0.00000 -0.03574 -0.03529 1.62127 A30 1.74857 -0.00018 0.00000 -0.02964 -0.02941 1.71916 A31 1.70835 -0.00011 0.00000 0.01935 0.01935 1.72769 A32 2.08011 0.00013 0.00000 0.01842 0.01706 2.09717 A33 2.08843 -0.00028 0.00000 0.00139 0.00144 2.08987 A34 2.02373 0.00015 0.00000 0.00108 0.00104 2.02477 A35 1.66005 0.00005 0.00000 0.02512 0.02529 1.68534 A36 1.70456 0.00025 0.00000 0.04505 0.04560 1.75016 A37 1.72714 -0.00021 0.00000 -0.01249 -0.01286 1.71428 A38 2.07709 -0.00024 0.00000 -0.01539 -0.01702 2.06007 A39 1.54960 0.00005 0.00000 0.02658 0.02714 1.57674 A40 2.08879 0.00010 0.00000 -0.00432 -0.00443 2.08436 A41 2.12287 0.00037 0.00000 0.04630 0.04535 2.16822 A42 2.03559 0.00010 0.00000 -0.00489 -0.00502 2.03057 A43 1.41535 -0.00029 0.00000 -0.01759 -0.01707 1.39829 A44 1.96364 0.00057 0.00000 0.00353 0.00343 1.96706 A45 1.92788 -0.00028 0.00000 0.00801 0.00865 1.93653 A46 1.85902 0.00001 0.00000 -0.00604 -0.00627 1.85276 A47 1.96156 -0.00019 0.00000 -0.01367 -0.01441 1.94715 A48 1.90243 -0.00035 0.00000 0.00275 0.00307 1.90551 A49 1.84213 0.00022 0.00000 0.00588 0.00608 1.84821 A50 1.97109 0.00083 0.00000 -0.00083 -0.00151 1.96958 A51 1.93331 0.00003 0.00000 0.00218 0.00236 1.93568 A52 1.85909 -0.00024 0.00000 0.00000 0.00026 1.85934 A53 1.94773 -0.00034 0.00000 0.00323 0.00335 1.95108 A54 1.90678 -0.00051 0.00000 -0.00057 -0.00028 1.90649 A55 1.83866 0.00018 0.00000 -0.00451 -0.00461 1.83405 A56 1.16137 -0.00032 0.00000 -0.08292 -0.08307 1.07830 A57 1.82325 -0.00012 0.00000 -0.03508 -0.03541 1.78784 D1 -0.04503 0.00011 0.00000 0.03797 0.03779 -0.00724 D2 -1.93387 0.00021 0.00000 0.02616 0.02655 -1.90732 D3 2.58989 0.00000 0.00000 -0.09629 -0.09552 2.49436 D4 1.77188 0.00031 0.00000 0.01026 0.01028 1.78216 D5 -0.11696 0.00041 0.00000 -0.00155 -0.00096 -0.11793 D6 -1.87639 0.00020 0.00000 -0.12400 -0.12303 -1.99942 D7 -2.64943 0.00013 0.00000 -0.03363 -0.03425 -2.68368 D8 1.74491 0.00023 0.00000 -0.04544 -0.04549 1.69942 D9 -0.01451 0.00003 0.00000 -0.16789 -0.16756 -0.18207 D10 0.11180 -0.00030 0.00000 -0.03270 -0.03269 0.07912 D11 -3.06012 -0.00005 0.00000 -0.01808 -0.01818 -3.07830 D12 -1.81750 0.00013 0.00000 0.00928 0.00958 -1.80792 D13 1.29377 0.00039 0.00000 0.02390 0.02408 1.31785 D14 2.76117 -0.00016 0.00000 0.03275 0.03300 2.79417 D15 -0.41075 0.00009 0.00000 0.04737 0.04751 -0.36324 D16 1.11628 0.00061 0.00000 0.00431 0.00417 1.12044 D17 -0.99280 0.00044 0.00000 0.00068 0.00006 -0.99274 D18 -3.05711 0.00036 0.00000 0.00168 0.00136 -3.05574 D19 3.05355 -0.00009 0.00000 -0.00072 -0.00031 3.05324 D20 0.94448 -0.00026 0.00000 -0.00436 -0.00442 0.94006 D21 -1.11983 -0.00034 0.00000 -0.00336 -0.00312 -1.12295 D22 -1.13903 0.00017 0.00000 0.00811 0.00814 -1.13089 D23 3.03509 0.00000 0.00000 0.00448 0.00403 3.03912 D24 0.97077 -0.00008 0.00000 0.00548 0.00534 0.97611 D25 -0.03636 0.00012 0.00000 -0.03139 -0.03114 -0.06750 D26 3.11860 0.00025 0.00000 -0.02297 -0.02262 3.09597 D27 -1.68264 0.00039 0.00000 -0.02430 -0.02428 -1.70692 D28 1.91853 -0.00047 0.00000 -0.00052 -0.00073 1.91780 D29 -1.20970 -0.00034 0.00000 0.00789 0.00779 -1.20191 D30 -2.71239 -0.00005 0.00000 0.08827 0.08796 -2.62443 D31 0.44257 0.00008 0.00000 0.09669 0.09647 0.53904 D32 1.92452 0.00023 0.00000 0.09535 0.09481 2.01933 D33 -0.90287 -0.00062 0.00000 -0.00505 -0.00579 -0.90866 D34 1.19535 -0.00081 0.00000 -0.00740 -0.00770 1.18765 D35 -3.01744 -0.00070 0.00000 -0.00408 -0.00453 -3.02197 D36 -2.86335 0.00011 0.00000 -0.00222 -0.00260 -2.86595 D37 -0.76513 -0.00009 0.00000 -0.00458 -0.00451 -0.76964 D38 1.30527 0.00003 0.00000 -0.00126 -0.00134 1.30393 D39 1.32726 0.00008 0.00000 0.01087 0.01099 1.33826 D40 -2.85770 -0.00011 0.00000 0.00851 0.00908 -2.84862 D41 -0.78730 0.00000 0.00000 0.01183 0.01226 -0.77505 D42 1.91878 -0.00026 0.00000 0.09662 0.09571 2.01449 D43 -1.78462 -0.00049 0.00000 -0.04759 -0.04571 -1.83033 D44 0.10775 -0.00021 0.00000 0.01080 0.01089 0.11864 D45 -3.04580 -0.00032 0.00000 0.00326 0.00325 -3.04255 D46 1.73376 -0.00022 0.00000 0.00727 0.00694 1.74070 D47 0.26441 0.00007 0.00000 -0.01577 -0.01522 0.24919 D48 -1.61945 -0.00131 0.00000 -0.02328 -0.02304 -1.64249 D49 2.54172 0.00019 0.00000 -0.01993 -0.01965 2.52208 D50 -0.13556 0.00035 0.00000 0.01301 0.01299 -0.12257 D51 3.03319 0.00010 0.00000 -0.00043 -0.00018 3.03301 D52 -0.03689 0.00012 0.00000 0.02838 0.02861 -0.00827 D53 -2.90916 -0.00040 0.00000 0.00755 0.00759 -2.90158 D54 2.86205 0.00051 0.00000 0.01830 0.01860 2.88064 D55 -0.01023 -0.00001 0.00000 -0.00253 -0.00243 -0.01266 D56 1.15921 0.00059 0.00000 0.02649 0.02701 1.18622 D57 -0.61573 0.00032 0.00000 -0.03738 -0.03674 -0.65247 D58 1.58374 0.00071 0.00000 0.03037 0.02969 1.61342 D59 2.96305 0.00039 0.00000 0.02610 0.02620 2.98925 D60 -1.73823 0.00016 0.00000 0.03722 0.03770 -1.70054 D61 2.77001 -0.00010 0.00000 -0.02665 -0.02606 2.74395 D62 -1.31371 0.00028 0.00000 0.04110 0.04037 -1.27334 D63 0.06561 -0.00003 0.00000 0.03683 0.03689 0.10249 D64 -1.18961 -0.00059 0.00000 0.01200 0.01205 -1.17755 D65 0.63522 -0.00061 0.00000 -0.03976 -0.04007 0.59515 D66 -2.96924 -0.00056 0.00000 0.01053 0.01029 -2.95895 D67 1.68199 -0.00002 0.00000 0.03246 0.03274 1.71473 D68 -2.77637 -0.00005 0.00000 -0.01930 -0.01938 -2.79576 D69 -0.09765 0.00000 0.00000 0.03099 0.03097 -0.06667 D70 1.22336 0.00031 0.00000 0.01083 0.01053 1.23390 D71 -0.97594 0.00009 0.00000 0.00542 0.00534 -0.97060 D72 -2.96670 0.00000 0.00000 0.00965 0.00947 -2.95724 D73 -0.54881 0.00006 0.00000 0.06563 0.06554 -0.48327 D74 -2.74812 -0.00016 0.00000 0.06022 0.06035 -2.68777 D75 1.54431 -0.00025 0.00000 0.06444 0.06447 1.60878 D76 3.03897 0.00013 0.00000 0.01729 0.01709 3.05606 D77 0.83966 -0.00009 0.00000 0.01188 0.01190 0.85156 D78 -1.15110 -0.00018 0.00000 0.01611 0.01602 -1.13507 D79 -1.11733 -0.00024 0.00000 0.01571 0.01596 -1.10137 D80 1.09031 -0.00027 0.00000 0.00662 0.00628 1.09659 D81 3.08245 -0.00014 0.00000 0.01420 0.01427 3.09672 D82 0.63188 -0.00009 0.00000 0.06789 0.06772 0.69960 D83 2.83952 -0.00013 0.00000 0.05879 0.05804 2.89756 D84 -1.45153 0.00000 0.00000 0.06637 0.06603 -1.38550 D85 -1.25737 -0.00025 0.00000 0.00667 0.00673 -1.25065 D86 0.95027 -0.00028 0.00000 -0.00243 -0.00295 0.94731 D87 2.94240 -0.00016 0.00000 0.00516 0.00504 2.94744 D88 -2.93382 -0.00016 0.00000 0.00656 0.00697 -2.92685 D89 -0.72618 -0.00019 0.00000 -0.00254 -0.00271 -0.72889 D90 1.26595 -0.00006 0.00000 0.00504 0.00528 1.27123 D91 -1.82902 0.00006 0.00000 -0.00042 -0.00047 -1.82949 D92 0.33210 -0.00007 0.00000 0.01780 0.01876 0.35086 D93 2.35443 -0.00007 0.00000 0.00709 0.00756 2.36200 D94 -0.06118 -0.00025 0.00000 -0.07801 -0.07778 -0.13896 D95 2.13037 0.00017 0.00000 -0.07313 -0.07310 2.05727 D96 -2.12669 -0.00012 0.00000 -0.07711 -0.07696 -2.20365 D97 -2.25061 -0.00018 0.00000 -0.08066 -0.08058 -2.33118 D98 -0.05905 0.00024 0.00000 -0.07579 -0.07590 -0.13495 D99 1.96707 -0.00005 0.00000 -0.07977 -0.07976 1.88731 D100 1.99677 -0.00012 0.00000 -0.08157 -0.08147 1.91530 D101 -2.09486 0.00030 0.00000 -0.07669 -0.07679 -2.17165 D102 -0.06874 0.00001 0.00000 -0.08067 -0.08066 -0.14939 D103 -0.90971 0.00017 0.00000 0.04413 0.04384 -0.86587 D104 1.29909 0.00056 0.00000 0.04462 0.04405 1.34313 D105 -2.91252 0.00017 0.00000 0.04419 0.04368 -2.86884 Item Value Threshold Converged? Maximum Force 0.005033 0.000015 NO RMS Force 0.000766 0.000010 NO Maximum Displacement 0.142196 0.000060 NO RMS Displacement 0.026657 0.000040 NO Predicted change in Energy=-5.630458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670526 0.807408 0.204374 2 6 0 -1.622738 -0.150726 0.574418 3 6 0 -0.865811 -1.351726 1.015023 4 8 0 0.495708 -1.109429 0.812492 5 6 0 0.667368 0.225839 0.416999 6 8 0 -1.259129 -2.398365 1.456237 7 8 0 1.763104 0.703476 0.290083 8 6 0 -2.981198 0.341646 -1.788550 9 6 0 -1.945953 1.184914 -2.232193 10 6 0 -0.635065 0.746357 -2.130858 11 6 0 -2.636086 -0.906687 -1.274307 12 6 0 -1.488397 -1.653279 -1.925810 13 6 0 -0.307892 -0.719916 -2.311328 14 1 0 -0.795579 1.879807 0.212635 15 1 0 -2.560675 0.063100 1.070131 16 1 0 -3.398460 -1.516542 -0.795426 17 1 0 -3.977527 0.748055 -1.630974 18 1 0 -2.154368 2.234847 -2.425272 19 1 0 0.181816 1.442442 -2.306661 20 1 0 0.608829 -0.983582 -1.777542 21 1 0 -0.069494 -0.858370 -3.374333 22 1 0 -1.155611 -2.483210 -1.297919 23 1 0 -1.898694 -2.110352 -2.835661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400594 0.000000 3 C 2.314552 1.486430 0.000000 4 O 2.324688 2.337436 1.397662 0.000000 5 C 1.474242 2.326191 2.279688 1.403147 0.000000 6 O 3.491504 2.441659 1.202008 2.270511 3.417287 7 O 2.437355 3.503489 3.414759 2.272845 1.202033 8 C 3.086727 2.769740 3.899025 4.578200 4.264961 9 C 2.775984 3.124975 4.259772 4.527232 3.842850 10 C 2.336298 3.016417 3.788372 3.658674 2.908409 11 C 2.998007 2.239673 2.927963 3.768815 3.880198 12 C 3.355828 2.920078 3.021101 3.425018 3.696913 13 C 2.965296 3.221852 3.431482 3.248960 3.047844 14 H 1.079697 2.222193 3.330399 3.311009 2.217563 15 H 2.208210 1.082209 2.208468 3.283699 3.297472 16 H 3.720480 2.625855 3.117564 4.232693 4.586591 17 H 3.782629 3.349118 4.592729 5.424998 5.103132 18 H 3.339821 3.869332 5.134152 5.356323 4.480715 19 H 2.726729 3.754360 4.465253 4.042238 3.022286 20 H 2.961821 3.347426 3.179388 2.595555 2.506419 21 H 3.992893 4.301855 4.488202 4.232255 4.011567 22 H 3.649706 3.027265 2.591127 3.011306 3.688243 23 H 4.389024 3.942706 4.058341 4.477056 4.756286 6 7 8 9 10 6 O 0.000000 7 O 4.485000 0.000000 8 C 4.582775 5.192305 0.000000 9 C 5.188076 4.511182 1.407001 0.000000 10 C 4.811028 3.407933 2.405266 1.386012 0.000000 11 C 3.402497 4.938908 1.393515 2.401795 2.733189 12 C 3.470729 4.586583 2.495400 2.891119 2.555088 13 C 4.232799 3.616961 2.923487 2.513541 1.513133 14 H 4.479306 2.817199 3.338804 2.789879 2.608147 15 H 2.811034 4.440002 2.902840 3.541425 3.797517 16 H 3.228674 5.722635 2.147851 3.387025 3.813194 17 H 5.178853 6.053701 1.087506 2.163239 3.379636 18 H 6.110173 5.006479 2.161775 1.087693 2.147222 19 H 5.566644 3.128837 3.388930 2.144591 1.087537 20 H 3.993520 2.907506 3.826832 3.381715 2.159814 21 H 5.207804 4.384715 3.526013 3.000099 2.107427 22 H 2.757406 4.603869 3.399014 3.866864 3.375627 23 H 4.348837 5.576439 2.877595 3.350401 3.202233 11 12 13 14 15 11 C 0.000000 12 C 1.516261 0.000000 13 C 2.555540 1.553507 0.000000 14 H 3.655545 4.187558 3.656062 0.000000 15 H 2.538220 3.615439 4.137923 2.674188 0.000000 16 H 1.087412 2.223692 3.533297 4.396176 2.584077 17 H 2.159825 3.471181 4.010492 3.847669 3.126116 18 H 3.380237 3.976242 3.486127 2.988464 4.135143 19 H 3.811133 3.538100 2.217122 2.737415 4.563613 20 H 3.284605 2.206544 1.093080 3.759277 4.387543 21 H 3.316600 2.177931 1.098172 4.570684 5.177677 22 H 2.162820 1.092602 2.203367 4.631124 3.750407 23 H 2.104848 1.097765 2.176899 5.141045 4.518553 16 17 18 19 20 16 H 0.000000 17 H 2.482309 0.000000 18 H 4.275170 2.483017 0.000000 19 H 4.884444 4.270698 2.469763 0.000000 20 H 4.160164 4.904560 4.291048 2.519505 0.000000 21 H 4.262155 4.570845 3.849078 2.548886 1.739408 22 H 2.493455 4.302930 4.952625 4.268139 2.364776 23 H 2.600860 3.734074 4.372018 4.150989 2.945657 21 22 23 21 H 0.000000 22 H 2.851534 0.000000 23 H 2.281139 1.748097 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456442 -0.724009 -1.100967 2 6 0 0.371171 0.673777 -1.125152 3 6 0 1.419774 1.177998 -0.200131 4 8 0 2.031612 0.078646 0.408588 5 6 0 1.548005 -1.098018 -0.183363 6 8 0 1.744255 2.304564 0.065173 7 8 0 2.008463 -2.172538 0.096402 8 6 0 -2.370415 0.474765 -0.785210 9 6 0 -2.267613 -0.916518 -0.602420 10 6 0 -1.308253 -1.408496 0.268565 11 6 0 -1.502823 1.296817 -0.068693 12 6 0 -1.156482 0.899994 1.353146 13 6 0 -0.940558 -0.630111 1.512948 14 1 0 0.160924 -1.403342 -1.886411 15 1 0 0.143601 1.268365 -2.000283 16 1 0 -1.463658 2.359432 -0.296245 17 1 0 -2.934297 0.867649 -1.628033 18 1 0 -2.763632 -1.587677 -1.299977 19 1 0 -1.099378 -2.475475 0.294325 20 1 0 0.077850 -0.864894 1.833177 21 1 0 -1.586758 -1.004516 2.318074 22 1 0 -0.297185 1.467152 1.718822 23 1 0 -2.007604 1.210738 1.972917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1968556 0.8580877 0.6612857 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3902335403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.88D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.002987 0.001944 0.007519 Ang= -0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678599791 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571380 -0.001247195 -0.002230457 2 6 0.001237356 0.001002745 0.002957087 3 6 0.000681474 0.000170925 -0.000658970 4 8 0.000110700 -0.000887329 0.000211758 5 6 -0.000937145 -0.000484468 0.000821545 6 8 -0.000295442 0.000308400 0.000216335 7 8 0.000192542 0.000260283 -0.000397341 8 6 0.002866469 0.002295788 -0.000299028 9 6 -0.006662487 0.000082355 -0.000158320 10 6 0.003193204 -0.000910705 0.000962603 11 6 -0.000204294 0.000134496 0.000838361 12 6 -0.000801244 -0.000568789 0.000377325 13 6 0.000952223 0.000888535 -0.000913574 14 1 0.000055182 0.000117725 0.000414550 15 1 -0.001160041 -0.000432082 -0.002827572 16 1 0.000109730 -0.000387721 -0.000366187 17 1 0.000054653 0.000079946 0.000020006 18 1 -0.000100523 0.000031870 -0.000085575 19 1 -0.000088123 0.000214307 0.000479049 20 1 0.000190295 0.000041699 -0.000123308 21 1 -0.000108089 -0.000024051 -0.000006624 22 1 0.000137730 -0.000208487 0.000586914 23 1 0.000004450 -0.000478248 0.000181424 ------------------------------------------------------------------- Cartesian Forces: Max 0.006662487 RMS 0.001248764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004112891 RMS 0.000462035 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02102 -0.00020 0.00219 0.00421 0.00889 Eigenvalues --- 0.00969 0.01079 0.01269 0.01306 0.01525 Eigenvalues --- 0.01820 0.01970 0.02149 0.02261 0.02476 Eigenvalues --- 0.02939 0.03283 0.03368 0.03842 0.03934 Eigenvalues --- 0.04285 0.04666 0.04745 0.04893 0.05061 Eigenvalues --- 0.05623 0.06204 0.06868 0.08208 0.08449 Eigenvalues --- 0.09418 0.09891 0.10799 0.11146 0.11348 Eigenvalues --- 0.12577 0.13497 0.15815 0.16871 0.18856 Eigenvalues --- 0.19730 0.21601 0.22821 0.23624 0.25917 Eigenvalues --- 0.27185 0.30012 0.30321 0.31417 0.32453 Eigenvalues --- 0.33144 0.33274 0.33632 0.34422 0.35059 Eigenvalues --- 0.35297 0.35824 0.36163 0.36497 0.38136 Eigenvalues --- 0.41790 0.92668 0.937671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D14 1 0.52928 0.43767 0.22227 -0.18364 0.15101 D8 D15 D3 D68 D61 1 -0.14976 0.14902 0.14535 -0.13337 0.13081 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06860 -0.07801 -0.00073 -0.02102 2 R2 0.01482 -0.00501 0.00096 -0.00020 3 R3 -0.29741 0.52928 -0.00006 0.00219 4 R4 0.00595 -0.00740 0.00041 0.00421 5 R5 0.00529 0.02463 -0.00077 0.00889 6 R6 -0.27128 0.43767 -0.00135 0.00969 7 R7 0.01134 -0.00912 0.00027 0.01079 8 R8 0.00264 -0.01204 -0.00008 0.01269 9 R9 -0.00120 0.00035 -0.00009 0.01306 10 R10 0.23136 0.01447 -0.00024 0.01525 11 R11 -0.00046 0.00541 -0.00031 0.01820 12 R12 -0.00121 0.00116 0.00042 0.01970 13 R13 -0.05351 0.10345 -0.00023 0.02149 14 R14 0.06215 -0.08173 -0.00042 0.02261 15 R15 -0.00045 0.00052 0.00026 0.02476 16 R16 0.05909 -0.08302 -0.00046 0.02939 17 R17 -0.00050 -0.00085 -0.00003 0.03283 18 R18 0.04959 -0.01758 -0.00024 0.03368 19 R19 0.00218 0.00108 0.00001 0.03842 20 R20 0.02235 -0.02170 0.00034 0.03934 21 R21 0.02956 0.22227 -0.00014 0.04285 22 R22 0.00221 0.00129 0.00003 0.04666 23 R23 0.00383 0.01649 -0.00047 0.04745 24 R24 0.00740 -0.00628 0.00010 0.04893 25 R25 -0.00138 0.00009 0.00083 0.05061 26 R26 0.00079 0.00190 0.00008 0.05623 27 R27 -0.00270 0.00185 0.00064 0.06204 28 A1 -0.00756 0.00692 -0.00069 0.06868 29 A2 0.02099 -0.03305 -0.00043 0.08208 30 A3 -0.05856 0.04279 -0.00044 0.08449 31 A4 0.02173 -0.01212 0.00020 0.09418 32 A5 -0.01642 0.03019 -0.00066 0.09891 33 A6 0.12669 -0.11687 -0.00062 0.10799 34 A7 -0.01365 0.01008 0.00062 0.11146 35 A8 -0.01352 0.01119 0.00021 0.11348 36 A9 -0.06018 0.01743 0.00011 0.12577 37 A10 0.01341 -0.03800 -0.00012 0.13497 38 A11 -0.02700 0.05318 0.00188 0.15815 39 A12 0.14964 -0.09403 0.00009 0.16871 40 A13 0.00999 -0.00437 0.00132 0.18856 41 A14 -0.00659 0.00156 0.00050 0.19730 42 A15 -0.02213 0.02216 -0.00109 0.21601 43 A16 -0.00341 0.00269 -0.00064 0.22821 44 A17 -0.01313 0.01575 0.00046 0.23624 45 A18 0.02964 -0.03750 0.00027 0.25917 46 A19 0.01047 -0.01396 -0.00152 0.27185 47 A20 0.00251 0.00659 -0.00015 0.30012 48 A21 -0.00356 -0.00298 0.00064 0.30321 49 A22 0.00103 -0.00363 0.00207 0.31417 50 A23 -0.01270 0.02524 -0.00168 0.32453 51 A24 0.02625 -0.02281 0.00003 0.33144 52 A25 0.00560 -0.00349 0.00139 0.33274 53 A26 -0.02201 0.01104 -0.00029 0.33632 54 A27 0.01756 -0.01665 0.00027 0.34422 55 A28 0.00793 0.00430 -0.00011 0.35059 56 A29 0.04968 -0.02902 -0.00049 0.35297 57 A30 0.09493 -0.07788 -0.00164 0.35824 58 A31 0.03179 -0.02146 0.00021 0.36163 59 A32 -0.04689 0.02988 -0.00146 0.36497 60 A33 -0.01120 0.01322 0.00264 0.38136 61 A34 -0.01261 0.00828 -0.00028 0.41790 62 A35 0.01716 -0.03307 -0.00031 0.92668 63 A36 0.10874 -0.06778 0.00012 0.93767 64 A37 0.03130 -0.04259 0.000001000.00000 65 A38 -0.04070 0.03083 0.000001000.00000 66 A39 0.00175 -0.03214 0.000001000.00000 67 A40 -0.01896 0.00156 0.000001000.00000 68 A41 0.11080 -0.08560 0.000001000.00000 69 A42 -0.01647 0.03706 0.000001000.00000 70 A43 0.04094 -0.02445 0.000001000.00000 71 A44 -0.01485 0.02353 0.000001000.00000 72 A45 -0.00158 0.01268 0.000001000.00000 73 A46 0.01204 -0.01947 0.000001000.00000 74 A47 -0.01116 -0.00732 0.000001000.00000 75 A48 0.02035 -0.00797 0.000001000.00000 76 A49 -0.00207 -0.00437 0.000001000.00000 77 A50 -0.02576 0.01771 0.000001000.00000 78 A51 -0.02354 0.00701 0.000001000.00000 79 A52 0.04851 -0.01378 0.000001000.00000 80 A53 -0.00715 -0.00244 0.000001000.00000 81 A54 0.00654 -0.00728 0.000001000.00000 82 A55 0.00749 -0.00379 0.000001000.00000 83 A56 -0.14564 0.11560 0.000001000.00000 84 A57 -0.07049 0.06914 0.000001000.00000 85 D1 -0.00186 0.00382 0.000001000.00000 86 D2 -0.00507 0.03770 0.000001000.00000 87 D3 -0.16118 0.14535 0.000001000.00000 88 D4 0.02780 -0.02015 0.000001000.00000 89 D5 0.02460 0.01373 0.000001000.00000 90 D6 -0.13152 0.12138 0.000001000.00000 91 D7 0.18699 -0.18364 0.000001000.00000 92 D8 0.18379 -0.14976 0.000001000.00000 93 D9 0.02767 -0.04211 0.000001000.00000 94 D10 -0.00642 -0.02543 0.000001000.00000 95 D11 -0.00804 -0.02742 0.000001000.00000 96 D12 -0.03555 0.01317 0.000001000.00000 97 D13 -0.03717 0.01118 0.000001000.00000 98 D14 -0.19305 0.15101 0.000001000.00000 99 D15 -0.19467 0.14902 0.000001000.00000 100 D16 -0.02419 -0.00599 0.000001000.00000 101 D17 -0.00059 -0.01897 0.000001000.00000 102 D18 -0.02017 -0.00193 0.000001000.00000 103 D19 -0.02022 -0.01024 0.000001000.00000 104 D20 0.00338 -0.02322 0.000001000.00000 105 D21 -0.01619 -0.00619 0.000001000.00000 106 D22 -0.01407 0.00023 0.000001000.00000 107 D23 0.00952 -0.01276 0.000001000.00000 108 D24 -0.01005 0.00428 0.000001000.00000 109 D25 0.00953 0.01903 0.000001000.00000 110 D26 0.00978 0.02575 0.000001000.00000 111 D27 0.03019 -0.00471 0.000001000.00000 112 D28 -0.00467 0.01916 0.000001000.00000 113 D29 -0.00442 0.02589 0.000001000.00000 114 D30 0.16976 -0.09640 0.000001000.00000 115 D31 0.17001 -0.08968 0.000001000.00000 116 D32 0.19042 -0.12014 0.000001000.00000 117 D33 -0.03610 0.00326 0.000001000.00000 118 D34 -0.04795 0.01016 0.000001000.00000 119 D35 -0.02750 0.01895 0.000001000.00000 120 D36 -0.02201 0.00506 0.000001000.00000 121 D37 -0.03386 0.01196 0.000001000.00000 122 D38 -0.01342 0.02075 0.000001000.00000 123 D39 -0.03618 -0.01838 0.000001000.00000 124 D40 -0.04802 -0.01147 0.000001000.00000 125 D41 -0.02758 -0.00269 0.000001000.00000 126 D42 0.07924 -0.05433 0.000001000.00000 127 D43 -0.09359 0.08568 0.000001000.00000 128 D44 -0.01226 -0.03753 0.000001000.00000 129 D45 -0.01256 -0.04356 0.000001000.00000 130 D46 -0.03927 -0.00922 0.000001000.00000 131 D47 -0.03158 -0.01897 0.000001000.00000 132 D48 -0.03940 -0.01692 0.000001000.00000 133 D49 -0.03722 -0.01811 0.000001000.00000 134 D50 0.01155 0.03882 0.000001000.00000 135 D51 0.01304 0.04059 0.000001000.00000 136 D52 -0.06230 0.00197 0.000001000.00000 137 D53 -0.07903 0.00721 0.000001000.00000 138 D54 0.02173 -0.00302 0.000001000.00000 139 D55 0.00500 0.00221 0.000001000.00000 140 D56 0.02807 0.03293 0.000001000.00000 141 D57 -0.09768 0.12291 0.000001000.00000 142 D58 0.02030 0.00999 0.000001000.00000 143 D59 0.07050 -0.03681 0.000001000.00000 144 D60 -0.05976 0.04082 0.000001000.00000 145 D61 -0.18550 0.13081 0.000001000.00000 146 D62 -0.06752 0.01789 0.000001000.00000 147 D63 -0.01732 -0.02891 0.000001000.00000 148 D64 0.06330 -0.02161 0.000001000.00000 149 D65 0.19626 -0.12507 0.000001000.00000 150 D66 -0.00135 0.01835 0.000001000.00000 151 D67 0.08148 -0.02991 0.000001000.00000 152 D68 0.21444 -0.13337 0.000001000.00000 153 D69 0.01683 0.01005 0.000001000.00000 154 D70 -0.04984 0.03625 0.000001000.00000 155 D71 -0.00117 0.02001 0.000001000.00000 156 D72 -0.02500 0.02858 0.000001000.00000 157 D73 -0.15524 0.11089 0.000001000.00000 158 D74 -0.10656 0.09465 0.000001000.00000 159 D75 -0.13039 0.10322 0.000001000.00000 160 D76 0.03458 -0.02828 0.000001000.00000 161 D77 0.08325 -0.04452 0.000001000.00000 162 D78 0.05942 -0.03595 0.000001000.00000 163 D79 0.04895 -0.05280 0.000001000.00000 164 D80 0.02128 -0.03422 0.000001000.00000 165 D81 0.02473 -0.04389 0.000001000.00000 166 D82 0.12055 -0.12200 0.000001000.00000 167 D83 0.09288 -0.10343 0.000001000.00000 168 D84 0.09633 -0.11310 0.000001000.00000 169 D85 0.06284 -0.03142 0.000001000.00000 170 D86 0.03517 -0.01285 0.000001000.00000 171 D87 0.03861 -0.02251 0.000001000.00000 172 D88 -0.04291 0.02277 0.000001000.00000 173 D89 -0.07058 0.04134 0.000001000.00000 174 D90 -0.06714 0.03168 0.000001000.00000 175 D91 -0.03980 -0.00279 0.000001000.00000 176 D92 -0.03789 -0.03074 0.000001000.00000 177 D93 -0.01631 -0.01301 0.000001000.00000 178 D94 0.00235 0.00426 0.000001000.00000 179 D95 -0.05567 0.02585 0.000001000.00000 180 D96 -0.04665 0.01532 0.000001000.00000 181 D97 0.02504 -0.02536 0.000001000.00000 182 D98 -0.03298 -0.00378 0.000001000.00000 183 D99 -0.02396 -0.01431 0.000001000.00000 184 D100 0.02159 -0.01078 0.000001000.00000 185 D101 -0.03644 0.01080 0.000001000.00000 186 D102 -0.02742 0.00027 0.000001000.00000 187 D103 0.09118 -0.04605 0.000001000.00000 188 D104 0.06171 -0.01073 0.000001000.00000 189 D105 0.07891 -0.02693 0.000001000.00000 RFO step: Lambda0=2.518766346D-05 Lambda=-1.30345918D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.07088924 RMS(Int)= 0.00278813 Iteration 2 RMS(Cart)= 0.00320826 RMS(Int)= 0.00111935 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00111934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64674 -0.00062 0.00000 0.00258 0.00257 2.64931 R2 2.78591 -0.00011 0.00000 0.01333 0.01298 2.79890 R3 4.41496 -0.00052 0.00000 -0.09560 -0.09535 4.31962 R4 2.04033 0.00011 0.00000 0.00036 0.00036 2.04069 R5 2.80895 0.00006 0.00000 -0.01810 -0.01823 2.79072 R6 4.23237 -0.00008 0.00000 0.11131 0.10813 4.34050 R7 2.04508 0.00003 0.00000 -0.00415 -0.00326 2.04182 R8 2.64120 -0.00028 0.00000 0.00720 0.00689 2.64809 R9 2.27147 -0.00009 0.00000 0.00024 0.00024 2.27171 R10 4.89652 -0.00011 0.00000 -0.10814 -0.10665 4.78987 R11 2.65156 0.00032 0.00000 -0.00722 -0.00821 2.64335 R12 2.27151 0.00032 0.00000 0.00001 0.00001 2.27152 R13 2.65885 -0.00298 0.00000 0.00544 0.00683 2.66567 R14 2.63336 0.00100 0.00000 -0.00536 -0.00477 2.62859 R15 2.05509 -0.00002 0.00000 0.00003 0.00003 2.05512 R16 2.61918 0.00411 0.00000 0.00100 0.00173 2.62091 R17 2.05544 0.00007 0.00000 -0.00006 -0.00006 2.05539 R18 2.85941 0.00013 0.00000 0.00266 0.00309 2.86250 R19 2.05515 -0.00001 0.00000 0.00023 0.00023 2.05538 R20 2.86532 0.00008 0.00000 -0.00613 -0.00746 2.85786 R21 4.79654 -0.00088 0.00000 0.06160 0.06215 4.85869 R22 2.05491 -0.00002 0.00000 0.00005 0.00005 2.05497 R23 2.93570 0.00118 0.00000 -0.00324 -0.00381 2.93189 R24 2.06472 0.00046 0.00000 0.00116 0.00260 2.06732 R25 2.07447 0.00005 0.00000 0.00060 0.00060 2.07507 R26 2.06562 0.00009 0.00000 0.00050 0.00050 2.06613 R27 2.07524 -0.00001 0.00000 0.00050 0.00050 2.07574 A1 1.88495 -0.00012 0.00000 -0.01337 -0.01275 1.87220 A2 1.83022 0.00026 0.00000 0.03661 0.03340 1.86362 A3 2.21268 -0.00022 0.00000 -0.00491 -0.00635 2.20633 A4 1.69117 0.00044 0.00000 0.03574 0.03591 1.72707 A5 2.08958 0.00022 0.00000 -0.01160 -0.01280 2.07679 A6 1.60616 -0.00033 0.00000 -0.00480 -0.00237 1.60379 A7 1.85964 0.00000 0.00000 0.01168 0.01095 1.87058 A8 1.89697 -0.00005 0.00000 -0.02895 -0.03066 1.86631 A9 2.18350 0.00016 0.00000 0.01258 0.01023 2.19373 A10 1.77456 0.00010 0.00000 -0.04231 -0.04268 1.73188 A11 2.05466 0.00013 0.00000 0.03378 0.03278 2.08744 A12 1.62348 -0.00046 0.00000 -0.02062 -0.01894 1.60454 A13 1.88918 0.00039 0.00000 -0.00141 -0.00122 1.88796 A14 2.27276 -0.00043 0.00000 0.00760 0.00671 2.27946 A15 1.60208 0.00000 0.00000 0.02072 0.01750 1.61958 A16 2.12104 0.00004 0.00000 -0.00626 -0.00559 2.11545 A17 1.62613 0.00007 0.00000 -0.12574 -0.12528 1.50085 A18 1.48150 -0.00003 0.00000 0.07960 0.08083 1.56234 A19 1.90180 -0.00064 0.00000 -0.00194 -0.00167 1.90013 A20 1.88077 0.00037 0.00000 0.00407 0.00372 1.88449 A21 2.28535 -0.00048 0.00000 -0.00726 -0.00708 2.27827 A22 2.11696 0.00011 0.00000 0.00317 0.00332 2.12028 A23 2.06126 0.00103 0.00000 0.00099 0.00012 2.06138 A24 2.08956 -0.00058 0.00000 0.00159 0.00186 2.09142 A25 2.10388 -0.00042 0.00000 -0.00077 -0.00028 2.10361 A26 2.07511 -0.00082 0.00000 -0.00368 -0.00442 2.07069 A27 2.08693 0.00029 0.00000 -0.00048 -0.00014 2.08679 A28 2.09397 0.00049 0.00000 0.00342 0.00371 2.09768 A29 1.62127 0.00004 0.00000 0.03650 0.03633 1.65760 A30 1.71916 -0.00012 0.00000 0.01553 0.01444 1.73360 A31 1.72769 -0.00005 0.00000 -0.00576 -0.00468 1.72301 A32 2.09717 0.00006 0.00000 -0.01329 -0.01416 2.08301 A33 2.08987 0.00009 0.00000 -0.00436 -0.00430 2.08557 A34 2.02477 -0.00010 0.00000 -0.00120 -0.00145 2.02333 A35 1.68534 -0.00010 0.00000 -0.03016 -0.03038 1.65497 A36 1.75016 -0.00004 0.00000 -0.01945 -0.02008 1.73008 A37 1.71428 0.00011 0.00000 -0.00506 -0.00454 1.70975 A38 2.06007 0.00029 0.00000 0.02578 0.02519 2.08526 A39 1.57674 -0.00024 0.00000 -0.07125 -0.07027 1.50647 A40 2.08436 -0.00007 0.00000 0.00397 0.00400 2.08836 A41 2.16822 0.00006 0.00000 -0.01120 -0.01433 2.15389 A42 2.03057 -0.00021 0.00000 -0.00301 -0.00381 2.02676 A43 1.39829 0.00009 0.00000 0.03159 0.03318 1.43147 A44 1.96706 -0.00030 0.00000 0.00596 0.00394 1.97100 A45 1.93653 -0.00003 0.00000 -0.00713 -0.00837 1.92816 A46 1.85276 0.00006 0.00000 0.00023 0.00111 1.85386 A47 1.94715 0.00031 0.00000 0.01042 0.01225 1.95940 A48 1.90551 0.00008 0.00000 -0.00457 -0.00387 1.90163 A49 1.84821 -0.00012 0.00000 -0.00628 -0.00633 1.84188 A50 1.96958 -0.00018 0.00000 0.00402 0.00135 1.97093 A51 1.93568 -0.00011 0.00000 0.00124 0.00181 1.93749 A52 1.85934 0.00020 0.00000 -0.00687 -0.00574 1.85361 A53 1.95108 0.00012 0.00000 -0.00122 -0.00061 1.95048 A54 1.90649 0.00004 0.00000 -0.00278 -0.00181 1.90469 A55 1.83405 -0.00005 0.00000 0.00528 0.00487 1.83892 A56 1.07830 0.00035 0.00000 0.02711 0.02531 1.10361 A57 1.78784 -0.00004 0.00000 0.06482 0.06252 1.85037 D1 -0.00724 -0.00016 0.00000 0.00478 0.00435 -0.00290 D2 -1.90732 -0.00025 0.00000 0.06007 0.06067 -1.84665 D3 2.49436 0.00032 0.00000 0.10519 0.10616 2.60053 D4 1.78216 0.00039 0.00000 0.05406 0.05287 1.83503 D5 -0.11793 0.00029 0.00000 0.10935 0.10919 -0.00873 D6 -1.99942 0.00086 0.00000 0.15447 0.15469 -1.84474 D7 -2.68368 0.00006 0.00000 0.07607 0.07473 -2.60895 D8 1.69942 -0.00003 0.00000 0.13137 0.13105 1.83047 D9 -0.18207 0.00053 0.00000 0.17648 0.17655 -0.00553 D10 0.07912 0.00018 0.00000 0.00062 0.00087 0.07998 D11 -3.07830 0.00007 0.00000 -0.00082 -0.00186 -3.08016 D12 -1.80792 -0.00024 0.00000 -0.04933 -0.04580 -1.85372 D13 1.31785 -0.00034 0.00000 -0.05076 -0.04853 1.26932 D14 2.79417 -0.00015 0.00000 -0.06259 -0.06132 2.73285 D15 -0.36324 -0.00025 0.00000 -0.06402 -0.06405 -0.42730 D16 1.12044 -0.00044 0.00000 -0.09319 -0.09470 1.02575 D17 -0.99274 -0.00049 0.00000 -0.08940 -0.09081 -1.08355 D18 -3.05574 -0.00035 0.00000 -0.09071 -0.09184 3.13560 D19 3.05324 -0.00036 0.00000 -0.08717 -0.08694 2.96629 D20 0.94006 -0.00042 0.00000 -0.08338 -0.08306 0.85700 D21 -1.12295 -0.00027 0.00000 -0.08470 -0.08409 -1.20704 D22 -1.13089 -0.00015 0.00000 -0.09571 -0.09608 -1.22697 D23 3.03912 -0.00020 0.00000 -0.09193 -0.09219 2.94692 D24 0.97611 -0.00006 0.00000 -0.09324 -0.09323 0.88288 D25 -0.06750 0.00007 0.00000 -0.00810 -0.00759 -0.07509 D26 3.09597 -0.00001 0.00000 -0.00385 -0.00251 3.09346 D27 -1.70692 -0.00002 0.00000 0.11766 0.11869 -1.58823 D28 1.91780 0.00005 0.00000 -0.05343 -0.05484 1.86296 D29 -1.20191 -0.00002 0.00000 -0.04918 -0.04976 -1.25167 D30 -2.62443 -0.00038 0.00000 -0.09146 -0.09298 -2.71742 D31 0.53904 -0.00046 0.00000 -0.08721 -0.08790 0.45114 D32 2.01933 -0.00047 0.00000 0.03430 0.03330 2.05263 D33 -0.90866 -0.00022 0.00000 -0.10476 -0.10326 -1.01192 D34 1.18765 0.00004 0.00000 -0.09082 -0.08928 1.09837 D35 -3.02197 -0.00016 0.00000 -0.10057 -0.09960 -3.12157 D36 -2.86595 -0.00025 0.00000 -0.08834 -0.08741 -2.95336 D37 -0.76964 0.00002 0.00000 -0.07440 -0.07343 -0.84307 D38 1.30393 -0.00018 0.00000 -0.08415 -0.08375 1.22017 D39 1.33826 -0.00028 0.00000 -0.11044 -0.11002 1.22824 D40 -2.84862 -0.00001 0.00000 -0.09649 -0.09604 -2.94466 D41 -0.77505 -0.00021 0.00000 -0.10624 -0.10637 -0.88141 D42 2.01449 -0.00037 0.00000 -0.04879 -0.05061 1.96388 D43 -1.83033 0.00011 0.00000 0.05344 0.05435 -1.77598 D44 0.11864 -0.00001 0.00000 0.00853 0.00818 0.12682 D45 -3.04255 0.00005 0.00000 0.00492 0.00384 -3.03871 D46 1.74070 0.00004 0.00000 -0.01157 -0.01463 1.72606 D47 0.24919 0.00007 0.00000 -0.11838 -0.12080 0.12839 D48 -1.64249 -0.00032 0.00000 -0.11193 -0.11469 -1.75717 D49 2.52208 -0.00036 0.00000 -0.11539 -0.11372 2.40836 D50 -0.12257 -0.00009 0.00000 -0.00583 -0.00570 -0.12828 D51 3.03301 0.00001 0.00000 -0.00445 -0.00315 3.02985 D52 -0.00827 -0.00013 0.00000 0.00312 0.00274 -0.00554 D53 -2.90158 0.00000 0.00000 0.00595 0.00601 -2.89557 D54 2.88064 -0.00005 0.00000 0.01087 0.01023 2.89088 D55 -0.01266 0.00007 0.00000 0.01369 0.01350 0.00084 D56 1.18622 0.00002 0.00000 -0.00269 -0.00347 1.18276 D57 -0.65247 0.00006 0.00000 0.03070 0.03181 -0.62066 D58 1.61342 0.00009 0.00000 -0.02106 -0.02305 1.59037 D59 2.98925 0.00007 0.00000 -0.02593 -0.02619 2.96306 D60 -1.70054 -0.00003 0.00000 -0.01086 -0.01134 -1.71187 D61 2.74395 0.00000 0.00000 0.02253 0.02394 2.76789 D62 -1.27334 0.00004 0.00000 -0.02923 -0.03092 -1.30426 D63 0.10249 0.00002 0.00000 -0.03410 -0.03406 0.06843 D64 -1.17755 0.00023 0.00000 -0.00946 -0.00802 -1.18557 D65 0.59515 0.00012 0.00000 0.02846 0.02790 0.62305 D66 -2.95895 0.00024 0.00000 -0.02371 -0.02342 -2.98237 D67 1.71473 0.00008 0.00000 -0.01286 -0.01188 1.70285 D68 -2.79576 -0.00003 0.00000 0.02506 0.02404 -2.77172 D69 -0.06667 0.00009 0.00000 -0.02712 -0.02728 -0.09395 D70 1.23390 -0.00009 0.00000 -0.05150 -0.05278 1.18112 D71 -0.97060 -0.00002 0.00000 -0.05401 -0.05449 -1.02509 D72 -2.95724 -0.00001 0.00000 -0.05709 -0.05797 -3.01521 D73 -0.48327 -0.00008 0.00000 -0.10091 -0.10079 -0.58405 D74 -2.68777 -0.00001 0.00000 -0.10342 -0.10250 -2.79027 D75 1.60878 -0.00001 0.00000 -0.10650 -0.10597 1.50281 D76 3.05606 -0.00023 0.00000 -0.05002 -0.05073 3.00533 D77 0.85156 -0.00016 0.00000 -0.05254 -0.05244 0.79912 D78 -1.13507 -0.00016 0.00000 -0.05561 -0.05592 -1.19099 D79 -1.10137 -0.00018 0.00000 -0.06391 -0.06286 -1.16423 D80 1.09659 -0.00002 0.00000 -0.05105 -0.05013 1.04646 D81 3.09672 -0.00014 0.00000 -0.06185 -0.06107 3.03565 D82 0.69960 -0.00023 0.00000 -0.10278 -0.10328 0.59632 D83 2.89756 -0.00008 0.00000 -0.08993 -0.09055 2.80700 D84 -1.38550 -0.00020 0.00000 -0.10072 -0.10149 -1.48699 D85 -1.25065 -0.00021 0.00000 -0.01258 -0.01219 -1.26283 D86 0.94731 -0.00005 0.00000 0.00028 0.00054 0.94785 D87 2.94744 -0.00018 0.00000 -0.01052 -0.01040 2.93704 D88 -2.92685 -0.00021 0.00000 -0.04622 -0.04542 -2.97227 D89 -0.72889 -0.00006 0.00000 -0.03337 -0.03269 -0.76159 D90 1.27123 -0.00018 0.00000 -0.04416 -0.04363 1.22760 D91 -1.82949 -0.00021 0.00000 -0.08732 -0.08798 -1.91747 D92 0.35086 0.00000 0.00000 -0.11857 -0.11731 0.23355 D93 2.36200 -0.00018 0.00000 -0.10249 -0.10188 2.26011 D94 -0.13896 0.00025 0.00000 0.13089 0.13093 -0.00802 D95 2.05727 0.00006 0.00000 0.13478 0.13397 2.19124 D96 -2.20365 0.00008 0.00000 0.13883 0.13847 -2.06519 D97 -2.33118 0.00027 0.00000 0.12744 0.12919 -2.20200 D98 -0.13495 0.00008 0.00000 0.13133 0.13222 -0.00273 D99 1.88731 0.00011 0.00000 0.13538 0.13672 2.02403 D100 1.91530 0.00019 0.00000 0.13183 0.13217 2.04747 D101 -2.17165 0.00000 0.00000 0.13572 0.13521 -2.03645 D102 -0.14939 0.00003 0.00000 0.13977 0.13971 -0.00969 D103 -0.86587 -0.00004 0.00000 0.06140 0.06225 -0.80362 D104 1.34313 -0.00022 0.00000 0.07177 0.07037 1.41351 D105 -2.86884 -0.00004 0.00000 0.06809 0.06844 -2.80039 Item Value Threshold Converged? Maximum Force 0.004113 0.000015 NO RMS Force 0.000462 0.000010 NO Maximum Displacement 0.333527 0.000060 NO RMS Displacement 0.070770 0.000040 NO Predicted change in Energy=-1.129914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629970 0.789398 0.178750 2 6 0 -1.627907 -0.102420 0.596187 3 6 0 -0.949411 -1.325955 1.068945 4 8 0 0.424601 -1.182184 0.834246 5 6 0 0.674521 0.122251 0.395347 6 8 0 -1.396659 -2.330927 1.553849 7 8 0 1.795036 0.526981 0.235555 8 6 0 -2.993046 0.306098 -1.794898 9 6 0 -1.978037 1.192132 -2.212668 10 6 0 -0.656116 0.786034 -2.106941 11 6 0 -2.614616 -0.938386 -1.302043 12 6 0 -1.419656 -1.644562 -1.902439 13 6 0 -0.303552 -0.666205 -2.354377 14 1 0 -0.678535 1.867637 0.213346 15 1 0 -2.584491 0.173528 1.016005 16 1 0 -3.353972 -1.573740 -0.820165 17 1 0 -4.005320 0.674675 -1.646047 18 1 0 -2.216478 2.239703 -2.382233 19 1 0 0.140696 1.505364 -2.282042 20 1 0 0.661428 -0.917238 -1.905819 21 1 0 -0.155206 -0.765246 -3.438233 22 1 0 -1.045836 -2.412617 -1.218965 23 1 0 -1.793850 -2.188615 -2.779802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401953 0.000000 3 C 2.317155 1.476785 0.000000 4 O 2.330007 2.331384 1.401308 0.000000 5 C 1.481114 2.322066 2.277761 1.398801 0.000000 6 O 3.495016 2.436562 1.202136 2.270336 3.413210 7 O 2.439825 3.498963 3.414660 2.271073 1.202037 8 C 3.116567 2.783483 3.878354 4.561545 4.275748 9 C 2.774592 3.112576 4.262373 4.549037 3.870718 10 C 2.285843 3.006764 3.825280 3.700326 2.910781 11 C 3.019404 2.296891 2.923132 3.722903 3.850261 12 C 3.298350 2.943587 3.025188 3.332345 3.575895 13 C 2.939739 3.282926 3.545637 3.311157 3.023123 14 H 1.079886 2.220135 3.317296 3.302095 2.215910 15 H 2.213694 1.080485 2.219175 3.305393 3.317983 16 H 3.741983 2.673973 3.067905 4.143429 4.536806 17 H 3.838754 3.359104 4.551075 5.405921 5.135502 18 H 3.343506 3.834442 5.121524 5.387982 4.533920 19 H 2.676197 3.741274 4.520378 4.124896 3.060455 20 H 2.987598 3.487838 3.407502 2.763013 2.525089 21 H 3.965462 4.345657 4.610836 4.331754 4.021497 22 H 3.518444 2.995095 2.534692 2.809239 3.462829 23 H 4.356168 3.972033 4.033622 4.358413 4.638375 6 7 8 9 10 6 O 0.000000 7 O 4.482462 0.000000 8 C 4.551533 5.205503 0.000000 9 C 5.190048 4.546681 1.410614 0.000000 10 C 4.864692 3.400374 2.406023 1.386928 0.000000 11 C 3.402750 4.894542 1.390991 2.402827 2.730788 12 C 3.523855 4.429544 2.508425 2.907725 2.555897 13 C 4.386390 3.540553 2.914064 2.505474 1.514769 14 H 4.465489 2.813611 3.439245 2.833824 2.560097 15 H 2.823564 4.462543 2.843530 3.439429 3.721099 16 H 3.168650 5.660376 2.148060 3.388556 3.808247 17 H 5.106671 6.099703 1.087522 2.167648 3.382601 18 H 6.087324 5.087090 2.164914 1.087663 2.150272 19 H 5.638674 3.167392 3.390558 2.142885 1.087661 20 H 4.266560 2.820695 3.855390 3.392694 2.162755 21 H 5.377123 4.355458 3.449879 2.942117 2.104690 22 H 2.796113 4.339057 3.393337 3.853656 3.342416 23 H 4.354140 5.417281 2.937975 3.432931 3.255106 11 12 13 14 15 11 C 0.000000 12 C 1.512313 0.000000 13 C 2.553920 1.551489 0.000000 14 H 3.730761 4.166695 3.626868 0.000000 15 H 2.571110 3.630373 4.155395 2.673375 0.000000 16 H 1.087441 2.217637 3.533057 4.479864 2.648879 17 H 2.157398 3.482852 4.000347 3.993495 3.058827 18 H 3.380174 3.994076 3.479133 3.039858 3.994063 19 H 3.811043 3.535651 2.217724 2.651291 4.480797 20 H 3.331284 2.204522 1.093347 3.747251 4.501423 21 H 3.262205 2.175016 1.098435 4.532105 5.159744 22 H 2.154374 1.093977 2.211357 4.528465 3.748426 23 H 2.102498 1.098080 2.172488 5.162948 4.540152 16 17 18 19 20 16 H 0.000000 17 H 2.482278 0.000000 18 H 4.275079 2.488220 0.000000 19 H 4.881666 4.275977 2.470944 0.000000 20 H 4.211065 4.937631 4.298325 2.506333 0.000000 21 H 4.211894 4.484270 3.793903 2.565151 1.743068 22 H 2.488021 4.297944 4.936363 4.229487 2.371217 23 H 2.579192 3.791363 4.466170 4.199489 2.899764 21 22 23 21 H 0.000000 22 H 2.903826 0.000000 23 H 2.268185 1.745254 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421955 -0.703579 -1.113893 2 6 0 0.407671 0.698284 -1.120618 3 6 0 1.469912 1.149676 -0.199323 4 8 0 2.028243 0.018835 0.411521 5 6 0 1.498386 -1.127885 -0.189253 6 8 0 1.848996 2.256955 0.075193 7 8 0 1.906453 -2.225130 0.083562 8 6 0 -2.345057 0.672120 -0.708818 9 6 0 -2.319912 -0.738149 -0.690415 10 6 0 -1.386062 -1.375982 0.112494 11 6 0 -1.431823 1.354316 0.088346 12 6 0 -1.048935 0.784495 1.435858 13 6 0 -1.016465 -0.766597 1.449121 14 1 0 0.151310 -1.351339 -1.934449 15 1 0 0.125967 1.321822 -1.956853 16 1 0 -1.313289 2.428966 -0.028295 17 1 0 -2.894220 1.193229 -1.489568 18 1 0 -2.850709 -1.294431 -1.459711 19 1 0 -1.252299 -2.452005 0.027122 20 1 0 -0.054657 -1.148774 1.801649 21 1 0 -1.758300 -1.136036 2.170062 22 1 0 -0.108122 1.221767 1.782918 23 1 0 -1.813239 1.131333 2.143899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1963096 0.8584726 0.6614927 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3917402717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999359 -0.028520 -0.001091 0.021626 Ang= -4.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679140528 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000657467 -0.002594129 0.000652520 2 6 0.002546860 0.003992695 -0.000636452 3 6 0.000911019 -0.001546043 -0.000028533 4 8 -0.000107437 -0.000021123 0.000174458 5 6 -0.000945574 -0.000042535 0.000288692 6 8 -0.000630928 0.000011741 0.000334782 7 8 0.000009002 0.000329206 -0.000310858 8 6 0.005028986 0.002674375 -0.001740025 9 6 -0.007739978 -0.001558037 0.001320275 10 6 0.003563953 -0.000568660 -0.000227854 11 6 -0.002003195 0.001014751 0.001372759 12 6 -0.002060320 -0.002132207 0.000266637 13 6 0.002110654 0.001208008 -0.001227750 14 1 -0.000464844 0.000307810 -0.000426475 15 1 -0.000422083 -0.001000292 -0.000627533 16 1 -0.000180928 -0.000147536 -0.000333795 17 1 0.000185784 0.000081496 0.000253817 18 1 -0.000120836 0.000012026 -0.000016219 19 1 0.000067681 -0.000025929 0.000520965 20 1 0.000147478 0.000265398 0.000112975 21 1 0.000224089 0.000020554 0.000342653 22 1 0.000672668 0.000340571 -0.000477193 23 1 -0.000134583 -0.000622140 0.000412154 ------------------------------------------------------------------- Cartesian Forces: Max 0.007739978 RMS 0.001594773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004643662 RMS 0.000585740 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 18 19 21 22 23 24 25 27 28 29 30 31 32 33 35 36 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02130 0.00124 0.00186 0.00371 0.00770 Eigenvalues --- 0.00898 0.01086 0.01278 0.01312 0.01504 Eigenvalues --- 0.01808 0.01965 0.02145 0.02246 0.02446 Eigenvalues --- 0.02919 0.03235 0.03376 0.03774 0.03933 Eigenvalues --- 0.04206 0.04608 0.04691 0.04882 0.05016 Eigenvalues --- 0.05576 0.06169 0.06731 0.08204 0.08372 Eigenvalues --- 0.09409 0.09899 0.10776 0.11143 0.11332 Eigenvalues --- 0.12586 0.13487 0.15886 0.16848 0.18954 Eigenvalues --- 0.19799 0.21725 0.22855 0.23629 0.25869 Eigenvalues --- 0.27337 0.30046 0.30330 0.31636 0.32567 Eigenvalues --- 0.33150 0.33356 0.33698 0.34417 0.35059 Eigenvalues --- 0.35299 0.35858 0.36180 0.36508 0.38314 Eigenvalues --- 0.41831 0.92666 0.937681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.52693 0.42415 0.20469 -0.19190 -0.15997 D14 D15 D3 D68 D61 1 0.15610 0.15266 0.14603 -0.13320 0.13182 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06787 -0.07692 -0.00034 -0.02130 2 R2 0.01358 -0.00683 -0.00006 0.00124 3 R3 -0.28277 0.52693 0.00003 0.00186 4 R4 0.00585 -0.00761 -0.00024 0.00371 5 R5 0.00863 0.02525 -0.00044 0.00770 6 R6 -0.28237 0.42415 0.00001 0.00898 7 R7 0.01195 -0.00907 0.00029 0.01086 8 R8 0.00135 -0.01215 0.00009 0.01278 9 R9 -0.00122 0.00028 -0.00010 0.01312 10 R10 0.24754 0.01700 -0.00007 0.01504 11 R11 0.00129 0.00497 0.00002 0.01808 12 R12 -0.00119 0.00119 0.00051 0.01965 13 R13 -0.05368 0.10645 -0.00041 0.02145 14 R14 0.06224 -0.07999 -0.00003 0.02246 15 R15 -0.00045 0.00039 0.00007 0.02446 16 R16 0.05940 -0.08912 0.00001 0.02919 17 R17 -0.00049 -0.00088 -0.00032 0.03235 18 R18 0.04860 -0.01692 -0.00015 0.03376 19 R19 0.00213 0.00104 0.00032 0.03774 20 R20 0.02261 -0.02037 0.00008 0.03933 21 R21 0.02291 0.20469 -0.00070 0.04206 22 R22 0.00219 0.00144 0.00073 0.04608 23 R23 0.00394 0.01492 0.00008 0.04691 24 R24 0.00509 -0.00515 0.00021 0.04882 25 R25 -0.00145 0.00033 0.00031 0.05016 26 R26 0.00070 0.00185 0.00032 0.05576 27 R27 -0.00276 0.00182 0.00005 0.06169 28 A1 -0.00863 0.01042 -0.00033 0.06731 29 A2 0.01534 -0.03213 -0.00041 0.08204 30 A3 -0.06219 0.04896 -0.00057 0.08372 31 A4 0.01799 -0.01414 -0.00016 0.09409 32 A5 -0.01998 0.03710 -0.00054 0.09899 33 A6 0.12851 -0.12434 -0.00059 0.10776 34 A7 -0.01194 0.00649 0.00060 0.11143 35 A8 -0.01025 0.01035 -0.00062 0.11332 36 A9 -0.05450 0.01608 0.00005 0.12586 37 A10 0.01690 -0.03456 0.00003 0.13487 38 A11 -0.02400 0.04687 0.00139 0.15886 39 A12 0.15018 -0.09663 0.00031 0.16848 40 A13 0.00780 -0.00247 0.00218 0.18954 41 A14 -0.00615 0.00175 0.00283 0.19799 42 A15 -0.02136 0.01712 -0.00056 0.21725 43 A16 -0.00163 0.00056 0.00045 0.22855 44 A17 0.00334 0.01901 0.00129 0.23629 45 A18 0.01723 -0.03553 0.00037 0.25869 46 A19 0.01131 -0.01335 -0.00272 0.27337 47 A20 0.00348 0.00489 0.00061 0.30046 48 A21 -0.00328 -0.00148 0.00046 0.30330 49 A22 -0.00022 -0.00347 -0.00264 0.31636 50 A23 -0.01362 0.02550 -0.00211 0.32567 51 A24 0.02600 -0.02311 0.00003 0.33150 52 A25 0.00597 -0.00376 0.00191 0.33356 53 A26 -0.02097 0.01000 0.00004 0.33698 54 A27 0.01740 -0.01626 0.00031 0.34417 55 A28 0.00702 0.00521 0.00007 0.35059 56 A29 0.04567 -0.03283 -0.00037 0.35299 57 A30 0.09292 -0.07882 -0.00171 0.35858 58 A31 0.03297 -0.02407 0.00050 0.36180 59 A32 -0.04886 0.03430 -0.00134 0.36508 60 A33 -0.01368 0.01679 0.00290 0.38314 61 A34 -0.01459 0.00992 -0.00253 0.41831 62 A35 0.01913 -0.03065 0.00026 0.92666 63 A36 0.11200 -0.06651 0.00036 0.93768 64 A37 0.03108 -0.03974 0.000001000.00000 65 A38 -0.03931 0.02585 0.000001000.00000 66 A39 0.01087 -0.02914 0.000001000.00000 67 A40 -0.01586 -0.00601 0.000001000.00000 68 A41 0.11286 -0.08438 0.000001000.00000 69 A42 -0.01409 0.03840 0.000001000.00000 70 A43 0.03442 -0.02486 0.000001000.00000 71 A44 -0.01395 0.02032 0.000001000.00000 72 A45 -0.00147 0.01505 0.000001000.00000 73 A46 0.01164 -0.01771 0.000001000.00000 74 A47 -0.01292 -0.01001 0.000001000.00000 75 A48 0.02033 -0.00562 0.000001000.00000 76 A49 -0.00062 -0.00477 0.000001000.00000 77 A50 -0.02675 0.02057 0.000001000.00000 78 A51 -0.02396 0.00481 0.000001000.00000 79 A52 0.05012 -0.01350 0.000001000.00000 80 A53 -0.00676 -0.00390 0.000001000.00000 81 A54 0.00707 -0.00745 0.000001000.00000 82 A55 0.00657 -0.00313 0.000001000.00000 83 A56 -0.14836 0.11667 0.000001000.00000 84 A57 -0.08273 0.06933 0.000001000.00000 85 D1 -0.00192 0.00207 0.000001000.00000 86 D2 -0.01190 0.03401 0.000001000.00000 87 D3 -0.17578 0.14603 0.000001000.00000 88 D4 0.02101 -0.02263 0.000001000.00000 89 D5 0.01103 0.00930 0.000001000.00000 90 D6 -0.15285 0.12133 0.000001000.00000 91 D7 0.17484 -0.19190 0.000001000.00000 92 D8 0.16485 -0.15997 0.000001000.00000 93 D9 0.00098 -0.04794 0.000001000.00000 94 D10 -0.00709 -0.02600 0.000001000.00000 95 D11 -0.00802 -0.02944 0.000001000.00000 96 D12 -0.02832 0.01144 0.000001000.00000 97 D13 -0.02926 0.00800 0.000001000.00000 98 D14 -0.18399 0.15610 0.000001000.00000 99 D15 -0.18492 0.15266 0.000001000.00000 100 D16 -0.00936 -0.00653 0.000001000.00000 101 D17 0.01145 -0.01824 0.000001000.00000 102 D18 -0.00653 -0.00146 0.000001000.00000 103 D19 -0.00741 -0.00986 0.000001000.00000 104 D20 0.01340 -0.02157 0.000001000.00000 105 D21 -0.00458 -0.00480 0.000001000.00000 106 D22 0.00025 0.00128 0.000001000.00000 107 D23 0.02106 -0.01043 0.000001000.00000 108 D24 0.00308 0.00634 0.000001000.00000 109 D25 0.01019 0.02223 0.000001000.00000 110 D26 0.00949 0.02874 0.000001000.00000 111 D27 0.01341 -0.00329 0.000001000.00000 112 D28 0.00221 0.02178 0.000001000.00000 113 D29 0.00150 0.02829 0.000001000.00000 114 D30 0.18294 -0.10107 0.000001000.00000 115 D31 0.18224 -0.09456 0.000001000.00000 116 D32 0.18615 -0.12659 0.000001000.00000 117 D33 -0.01889 -0.00005 0.000001000.00000 118 D34 -0.03309 0.00640 0.000001000.00000 119 D35 -0.01235 0.01989 0.000001000.00000 120 D36 -0.00951 0.00335 0.000001000.00000 121 D37 -0.02372 0.00979 0.000001000.00000 122 D38 -0.00297 0.02328 0.000001000.00000 123 D39 -0.01853 -0.01978 0.000001000.00000 124 D40 -0.03273 -0.01334 0.000001000.00000 125 D41 -0.01199 0.00016 0.000001000.00000 126 D42 0.08759 -0.05791 0.000001000.00000 127 D43 -0.10415 0.08969 0.000001000.00000 128 D44 -0.01330 -0.04112 0.000001000.00000 129 D45 -0.01278 -0.04688 0.000001000.00000 130 D46 -0.03520 -0.01672 0.000001000.00000 131 D47 -0.01493 -0.02623 0.000001000.00000 132 D48 -0.02408 -0.02331 0.000001000.00000 133 D49 -0.02077 -0.02598 0.000001000.00000 134 D50 0.01238 0.04157 0.000001000.00000 135 D51 0.01326 0.04462 0.000001000.00000 136 D52 -0.06427 0.00438 0.000001000.00000 137 D53 -0.08042 0.00824 0.000001000.00000 138 D54 0.01897 -0.00218 0.000001000.00000 139 D55 0.00282 0.00167 0.000001000.00000 140 D56 0.03009 0.03191 0.000001000.00000 141 D57 -0.10374 0.12242 0.000001000.00000 142 D58 0.02524 0.01098 0.000001000.00000 143 D59 0.07463 -0.03419 0.000001000.00000 144 D60 -0.05665 0.04131 0.000001000.00000 145 D61 -0.19047 0.13182 0.000001000.00000 146 D62 -0.06150 0.02038 0.000001000.00000 147 D63 -0.01211 -0.02479 0.000001000.00000 148 D64 0.06558 -0.02205 0.000001000.00000 149 D65 0.19058 -0.12615 0.000001000.00000 150 D66 0.00259 0.02213 0.000001000.00000 151 D67 0.08333 -0.02910 0.000001000.00000 152 D68 0.20833 -0.13320 0.000001000.00000 153 D69 0.02034 0.01508 0.000001000.00000 154 D70 -0.04336 0.03698 0.000001000.00000 155 D71 0.00620 0.02209 0.000001000.00000 156 D72 -0.01739 0.03085 0.000001000.00000 157 D73 -0.13994 0.11391 0.000001000.00000 158 D74 -0.09039 0.09902 0.000001000.00000 159 D75 -0.11397 0.10778 0.000001000.00000 160 D76 0.04089 -0.03072 0.000001000.00000 161 D77 0.09044 -0.04561 0.000001000.00000 162 D78 0.06686 -0.03685 0.000001000.00000 163 D79 0.05604 -0.05013 0.000001000.00000 164 D80 0.02669 -0.03553 0.000001000.00000 165 D81 0.03151 -0.04335 0.000001000.00000 166 D82 0.13585 -0.11961 0.000001000.00000 167 D83 0.10650 -0.10501 0.000001000.00000 168 D84 0.11132 -0.11283 0.000001000.00000 169 D85 0.06529 -0.03373 0.000001000.00000 170 D86 0.03594 -0.01913 0.000001000.00000 171 D87 0.04077 -0.02695 0.000001000.00000 172 D88 -0.03655 0.02079 0.000001000.00000 173 D89 -0.06590 0.03539 0.000001000.00000 174 D90 -0.06108 0.02757 0.000001000.00000 175 D91 -0.02469 -0.00717 0.000001000.00000 176 D92 -0.02560 -0.02660 0.000001000.00000 177 D93 -0.00086 -0.01082 0.000001000.00000 178 D94 -0.01607 0.00010 0.000001000.00000 179 D95 -0.07530 0.01988 0.000001000.00000 180 D96 -0.06684 0.00921 0.000001000.00000 181 D97 0.00774 -0.02855 0.000001000.00000 182 D98 -0.05149 -0.00876 0.000001000.00000 183 D99 -0.04304 -0.01944 0.000001000.00000 184 D100 0.00331 -0.01326 0.000001000.00000 185 D101 -0.05592 0.00653 0.000001000.00000 186 D102 -0.04747 -0.00415 0.000001000.00000 187 D103 0.08222 -0.03949 0.000001000.00000 188 D104 0.05245 -0.00827 0.000001000.00000 189 D105 0.06965 -0.02340 0.000001000.00000 RFO step: Lambda0=5.580212806D-06 Lambda=-3.41868761D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00680061 RMS(Int)= 0.00004754 Iteration 2 RMS(Cart)= 0.00004436 RMS(Int)= 0.00002597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64931 -0.00256 0.00000 -0.00786 -0.00787 2.64144 R2 2.79890 -0.00070 0.00000 -0.00339 -0.00339 2.79551 R3 4.31962 -0.00028 0.00000 0.00885 0.00886 4.32848 R4 2.04069 0.00032 0.00000 0.00048 0.00048 2.04117 R5 2.79072 0.00117 0.00000 0.00532 0.00534 2.79606 R6 4.34050 0.00003 0.00000 -0.01050 -0.01052 4.32998 R7 2.04182 0.00012 0.00000 -0.00070 -0.00067 2.04115 R8 2.64809 -0.00022 0.00000 -0.00210 -0.00211 2.64598 R9 2.27171 0.00036 0.00000 0.00002 0.00002 2.27173 R10 4.78987 0.00027 0.00000 -0.00363 -0.00362 4.78626 R11 2.64335 0.00027 0.00000 0.00261 0.00261 2.64596 R12 2.27152 0.00016 0.00000 0.00020 0.00020 2.27173 R13 2.66567 -0.00464 0.00000 -0.01382 -0.01380 2.65187 R14 2.62859 0.00014 0.00000 0.00059 0.00060 2.62919 R15 2.05512 -0.00011 0.00000 0.00034 0.00034 2.05546 R16 2.62091 0.00397 0.00000 0.00883 0.00884 2.62975 R17 2.05539 0.00004 0.00000 0.00006 0.00006 2.05545 R18 2.86250 -0.00001 0.00000 -0.00029 -0.00028 2.86221 R19 2.05538 -0.00005 0.00000 -0.00037 -0.00037 2.05501 R20 2.85786 0.00084 0.00000 0.00423 0.00420 2.86206 R21 4.85869 -0.00043 0.00000 -0.03762 -0.03764 4.82106 R22 2.05497 0.00006 0.00000 0.00002 0.00002 2.05498 R23 2.93189 0.00239 0.00000 0.01324 0.01324 2.94513 R24 2.06732 -0.00019 0.00000 -0.00083 -0.00084 2.06648 R25 2.07507 0.00002 0.00000 -0.00024 -0.00024 2.07483 R26 2.06613 0.00012 0.00000 0.00032 0.00032 2.06644 R27 2.07574 -0.00031 0.00000 -0.00097 -0.00097 2.07477 A1 1.87220 0.00029 0.00000 0.00058 0.00059 1.87278 A2 1.86362 0.00041 0.00000 0.00286 0.00283 1.86644 A3 2.20633 -0.00049 0.00000 -0.00048 -0.00052 2.20581 A4 1.72707 -0.00016 0.00000 0.00490 0.00488 1.73195 A5 2.07679 0.00021 0.00000 0.00447 0.00448 2.08127 A6 1.60379 -0.00026 0.00000 -0.01434 -0.01433 1.58947 A7 1.87058 0.00034 0.00000 0.00177 0.00176 1.87234 A8 1.86631 0.00016 0.00000 0.00094 0.00096 1.86728 A9 2.19373 -0.00012 0.00000 0.01122 0.01119 2.20492 A10 1.73188 -0.00008 0.00000 0.00195 0.00189 1.73378 A11 2.08744 -0.00012 0.00000 -0.00601 -0.00606 2.08138 A12 1.60454 -0.00028 0.00000 -0.01524 -0.01521 1.58933 A13 1.88796 -0.00043 0.00000 -0.00206 -0.00206 1.88590 A14 2.27946 -0.00018 0.00000 -0.00276 -0.00277 2.27669 A15 1.61958 -0.00005 0.00000 -0.00437 -0.00440 1.61517 A16 2.11545 0.00061 0.00000 0.00494 0.00494 2.12040 A17 1.50085 0.00010 0.00000 -0.00581 -0.00579 1.49506 A18 1.56234 0.00012 0.00000 0.01265 0.01267 1.57501 A19 1.90013 -0.00050 0.00000 -0.00094 -0.00094 1.89919 A20 1.88449 0.00029 0.00000 0.00134 0.00134 1.88583 A21 2.27827 -0.00058 0.00000 -0.00157 -0.00157 2.27670 A22 2.12028 0.00029 0.00000 0.00018 0.00018 2.12046 A23 2.06138 0.00133 0.00000 0.00824 0.00824 2.06962 A24 2.09142 -0.00071 0.00000 -0.00324 -0.00325 2.08817 A25 2.10361 -0.00066 0.00000 -0.00603 -0.00603 2.09757 A26 2.07069 -0.00029 0.00000 -0.00111 -0.00111 2.06958 A27 2.08679 -0.00003 0.00000 0.00145 0.00145 2.08824 A28 2.09768 0.00027 0.00000 -0.00035 -0.00035 2.09733 A29 1.65760 -0.00043 0.00000 -0.00353 -0.00353 1.65407 A30 1.73360 0.00013 0.00000 -0.00284 -0.00284 1.73076 A31 1.72301 0.00001 0.00000 -0.00608 -0.00607 1.71694 A32 2.08301 0.00007 0.00000 0.00002 0.00000 2.08301 A33 2.08557 0.00030 0.00000 0.00252 0.00250 2.08806 A34 2.02333 -0.00023 0.00000 0.00303 0.00300 2.02633 A35 1.65497 -0.00018 0.00000 -0.00052 -0.00053 1.65444 A36 1.73008 -0.00009 0.00000 0.00081 0.00077 1.73085 A37 1.70975 0.00021 0.00000 0.00657 0.00659 1.71633 A38 2.08526 0.00006 0.00000 -0.00291 -0.00290 2.08236 A39 1.50647 -0.00010 0.00000 0.00050 0.00053 1.50700 A40 2.08836 0.00017 0.00000 0.00017 0.00016 2.08852 A41 2.15389 -0.00004 0.00000 0.00411 0.00405 2.15795 A42 2.02676 -0.00020 0.00000 -0.00016 -0.00018 2.02658 A43 1.43147 0.00014 0.00000 0.00245 0.00247 1.43394 A44 1.97100 -0.00043 0.00000 -0.00147 -0.00146 1.96954 A45 1.92816 0.00030 0.00000 0.00584 0.00575 1.93391 A46 1.85386 0.00011 0.00000 0.00342 0.00343 1.85729 A47 1.95940 -0.00007 0.00000 -0.00941 -0.00937 1.95003 A48 1.90163 0.00034 0.00000 0.00424 0.00422 1.90585 A49 1.84188 -0.00022 0.00000 -0.00189 -0.00189 1.84000 A50 1.97093 -0.00070 0.00000 -0.00140 -0.00140 1.96953 A51 1.93749 0.00000 0.00000 -0.00324 -0.00326 1.93423 A52 1.85361 0.00024 0.00000 0.00407 0.00408 1.85769 A53 1.95048 0.00040 0.00000 -0.00105 -0.00105 1.94942 A54 1.90469 0.00025 0.00000 0.00150 0.00148 1.90617 A55 1.83892 -0.00016 0.00000 0.00069 0.00069 1.83961 A56 1.10361 0.00021 0.00000 0.01157 0.01156 1.11517 A57 1.85037 0.00004 0.00000 0.00630 0.00619 1.85655 D1 -0.00290 -0.00012 0.00000 0.00184 0.00183 -0.00107 D2 -1.84665 -0.00023 0.00000 -0.00145 -0.00141 -1.84806 D3 2.60053 0.00007 0.00000 0.01236 0.01244 2.61297 D4 1.83503 -0.00001 0.00000 0.00872 0.00868 1.84371 D5 -0.00873 -0.00013 0.00000 0.00543 0.00545 -0.00329 D6 -1.84474 0.00018 0.00000 0.01924 0.01929 -1.82545 D7 -2.60895 -0.00026 0.00000 -0.00840 -0.00844 -2.61739 D8 1.83047 -0.00038 0.00000 -0.01169 -0.01167 1.81880 D9 -0.00553 -0.00007 0.00000 0.00212 0.00217 -0.00335 D10 0.07998 0.00014 0.00000 -0.00435 -0.00434 0.07564 D11 -3.08016 0.00009 0.00000 -0.00727 -0.00729 -3.08745 D12 -1.85372 -0.00033 0.00000 -0.00954 -0.00951 -1.86323 D13 1.26932 -0.00038 0.00000 -0.01247 -0.01245 1.25687 D14 2.73285 0.00001 0.00000 0.00332 0.00336 2.73621 D15 -0.42730 -0.00004 0.00000 0.00040 0.00042 -0.42688 D16 1.02575 -0.00061 0.00000 -0.00760 -0.00761 1.01813 D17 -1.08355 -0.00061 0.00000 -0.00620 -0.00621 -1.08975 D18 3.13560 -0.00040 0.00000 -0.00699 -0.00699 3.12861 D19 2.96629 -0.00024 0.00000 -0.00427 -0.00427 2.96203 D20 0.85700 -0.00024 0.00000 -0.00287 -0.00286 0.85414 D21 -1.20704 -0.00003 0.00000 -0.00366 -0.00365 -1.21069 D22 -1.22697 -0.00010 0.00000 -0.00195 -0.00196 -1.22893 D23 2.94692 -0.00009 0.00000 -0.00055 -0.00055 2.94637 D24 0.88288 0.00011 0.00000 -0.00134 -0.00134 0.88154 D25 -0.07509 0.00006 0.00000 0.00123 0.00123 -0.07385 D26 3.09346 -0.00012 0.00000 -0.00389 -0.00390 3.08957 D27 -1.58823 -0.00002 0.00000 0.00883 0.00881 -1.57942 D28 1.86296 0.00030 0.00000 0.00353 0.00355 1.86652 D29 -1.25167 0.00012 0.00000 -0.00159 -0.00158 -1.25325 D30 -2.71742 -0.00010 0.00000 -0.01464 -0.01458 -2.73199 D31 0.45114 -0.00028 0.00000 -0.01976 -0.01971 0.43143 D32 2.05263 -0.00018 0.00000 -0.00704 -0.00700 2.04563 D33 -1.01192 0.00043 0.00000 -0.00045 -0.00046 -1.01238 D34 1.09837 0.00042 0.00000 -0.00342 -0.00343 1.09494 D35 -3.12157 0.00025 0.00000 -0.00170 -0.00172 -3.12329 D36 -2.95336 0.00004 0.00000 -0.00340 -0.00340 -2.95676 D37 -0.84307 0.00004 0.00000 -0.00638 -0.00637 -0.84944 D38 1.22017 -0.00014 0.00000 -0.00466 -0.00466 1.21552 D39 1.22824 0.00023 0.00000 0.00564 0.00566 1.23390 D40 -2.94466 0.00022 0.00000 0.00267 0.00269 -2.94197 D41 -0.88141 0.00005 0.00000 0.00439 0.00440 -0.87701 D42 1.96388 -0.00006 0.00000 -0.00711 -0.00722 1.95666 D43 -1.77598 0.00027 0.00000 0.00760 0.00751 -1.76848 D44 0.12682 -0.00006 0.00000 -0.00433 -0.00432 0.12249 D45 -3.03871 0.00009 0.00000 0.00009 0.00013 -3.03858 D46 1.72606 -0.00005 0.00000 -0.01071 -0.01072 1.71535 D47 0.12839 -0.00032 0.00000 -0.02222 -0.02220 0.10618 D48 -1.75717 0.00011 0.00000 -0.02024 -0.02026 -1.77743 D49 2.40836 -0.00049 0.00000 -0.02440 -0.02439 2.38397 D50 -0.12828 -0.00007 0.00000 0.00513 0.00513 -0.12315 D51 3.02985 -0.00002 0.00000 0.00776 0.00778 3.03763 D52 -0.00554 0.00004 0.00000 0.00425 0.00423 -0.00130 D53 -2.89557 0.00023 0.00000 0.00430 0.00430 -2.89127 D54 2.89088 -0.00020 0.00000 -0.00123 -0.00125 2.88962 D55 0.00084 0.00000 0.00000 -0.00118 -0.00119 -0.00034 D56 1.18276 -0.00032 0.00000 -0.00063 -0.00065 1.18210 D57 -0.62066 -0.00012 0.00000 -0.00062 -0.00060 -0.62126 D58 1.59037 -0.00021 0.00000 0.00364 0.00361 1.59398 D59 2.96306 -0.00014 0.00000 0.00677 0.00677 2.96983 D60 -1.71187 -0.00007 0.00000 0.00446 0.00444 -1.70743 D61 2.76789 0.00013 0.00000 0.00447 0.00449 2.77238 D62 -1.30426 0.00003 0.00000 0.00873 0.00870 -1.29556 D63 0.06843 0.00010 0.00000 0.01186 0.01186 0.08029 D64 -1.18557 0.00029 0.00000 0.00345 0.00346 -1.18211 D65 0.62305 0.00021 0.00000 -0.00198 -0.00198 0.62107 D66 -2.98237 0.00047 0.00000 0.01213 0.01215 -2.97022 D67 1.70285 0.00005 0.00000 0.00367 0.00366 1.70651 D68 -2.77172 -0.00003 0.00000 -0.00177 -0.00178 -2.77350 D69 -0.09395 0.00023 0.00000 0.01234 0.01235 -0.08161 D70 1.18112 -0.00014 0.00000 -0.00674 -0.00672 1.17439 D71 -1.02509 -0.00013 0.00000 -0.00160 -0.00159 -1.02669 D72 -3.01521 -0.00007 0.00000 -0.00306 -0.00305 -3.01825 D73 -0.58405 0.00027 0.00000 -0.00086 -0.00084 -0.58489 D74 -2.79027 0.00028 0.00000 0.00428 0.00429 -2.78598 D75 1.50281 0.00034 0.00000 0.00282 0.00284 1.50564 D76 3.00533 -0.00012 0.00000 -0.01439 -0.01438 2.99095 D77 0.79912 -0.00011 0.00000 -0.00925 -0.00925 0.78987 D78 -1.19099 -0.00005 0.00000 -0.01070 -0.01071 -1.20170 D79 -1.16423 0.00014 0.00000 -0.00457 -0.00455 -1.16878 D80 1.04646 -0.00006 0.00000 -0.01360 -0.01359 1.03287 D81 3.03565 -0.00011 0.00000 -0.01115 -0.01113 3.02451 D82 0.59632 -0.00012 0.00000 -0.00549 -0.00550 0.59082 D83 2.80700 -0.00031 0.00000 -0.01452 -0.01454 2.79247 D84 -1.48699 -0.00036 0.00000 -0.01207 -0.01208 -1.49907 D85 -1.26283 0.00001 0.00000 -0.00694 -0.00695 -1.26978 D86 0.94785 -0.00018 0.00000 -0.01598 -0.01599 0.93186 D87 2.93704 -0.00023 0.00000 -0.01353 -0.01353 2.92351 D88 -2.97227 0.00000 0.00000 -0.01251 -0.01249 -2.98477 D89 -0.76159 -0.00020 0.00000 -0.02154 -0.02154 -0.78312 D90 1.22760 -0.00025 0.00000 -0.01909 -0.01908 1.20853 D91 -1.91747 0.00028 0.00000 0.00560 0.00562 -1.91185 D92 0.23355 0.00026 0.00000 0.00380 0.00383 0.23737 D93 2.26011 0.00011 0.00000 0.00592 0.00595 2.26606 D94 -0.00802 0.00002 0.00000 0.00400 0.00399 -0.00403 D95 2.19124 -0.00021 0.00000 -0.00235 -0.00236 2.18888 D96 -2.06519 -0.00001 0.00000 -0.00121 -0.00122 -2.06641 D97 -2.20200 0.00002 0.00000 0.00496 0.00499 -2.19701 D98 -0.00273 -0.00021 0.00000 -0.00139 -0.00137 -0.00410 D99 2.02403 -0.00001 0.00000 -0.00024 -0.00022 2.02380 D100 2.04747 0.00012 0.00000 0.01015 0.01017 2.05764 D101 -2.03645 -0.00011 0.00000 0.00380 0.00381 -2.03263 D102 -0.00969 0.00008 0.00000 0.00495 0.00496 -0.00473 D103 -0.80362 0.00024 0.00000 0.01930 0.01936 -0.78426 D104 1.41351 -0.00015 0.00000 0.01467 0.01470 1.42821 D105 -2.80039 0.00008 0.00000 0.01356 0.01362 -2.78677 Item Value Threshold Converged? Maximum Force 0.004644 0.000015 NO RMS Force 0.000586 0.000010 NO Maximum Displacement 0.028591 0.000060 NO RMS Displacement 0.006798 0.000040 NO Predicted change in Energy=-1.701957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628058 0.783902 0.177143 2 6 0 -1.626189 -0.101387 0.594045 3 6 0 -0.952800 -1.327956 1.074998 4 8 0 0.421194 -1.187253 0.845044 5 6 0 0.673045 0.115208 0.397079 6 8 0 -1.408386 -2.326533 1.565352 7 8 0 1.794013 0.516438 0.230957 8 6 0 -2.987893 0.308623 -1.792637 9 6 0 -1.983495 1.194440 -2.211918 10 6 0 -0.655596 0.790083 -2.113216 11 6 0 -2.613110 -0.936500 -1.297714 12 6 0 -1.418039 -1.644972 -1.900784 13 6 0 -0.301034 -0.661168 -2.362667 14 1 0 -0.677680 1.862642 0.200818 15 1 0 -2.589507 0.166657 1.002519 16 1 0 -3.355728 -1.571843 -0.820842 17 1 0 -3.999512 0.676890 -1.637370 18 1 0 -2.225012 2.241826 -2.378452 19 1 0 0.140236 1.512356 -2.279205 20 1 0 0.665459 -0.907775 -1.914502 21 1 0 -0.154716 -0.763459 -3.445974 22 1 0 -1.030706 -2.404667 -1.216200 23 1 0 -1.792863 -2.199846 -2.770915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397788 0.000000 3 C 2.317659 1.479609 0.000000 4 O 2.330766 2.331069 1.400191 0.000000 5 C 1.479321 2.317798 2.277206 1.400181 0.000000 6 O 3.494401 2.437652 1.202148 2.272479 3.414573 7 O 2.437388 3.494471 3.414554 2.272509 1.202145 8 C 3.110425 2.778236 3.878573 4.562552 4.270215 9 C 2.777295 3.111313 4.269501 4.560703 3.876702 10 C 2.290533 3.010985 3.839158 3.717612 2.919303 11 C 3.012544 2.291327 2.922265 3.723075 3.844116 12 C 3.292610 2.941114 3.028569 3.336444 3.570860 13 C 2.940375 3.288090 3.561875 3.329833 3.027836 14 H 1.080140 2.216237 3.319608 3.305209 2.217318 15 H 2.215743 1.080130 2.217641 3.304874 3.318651 16 H 3.739744 2.674966 3.070465 4.145868 4.534367 17 H 3.830223 3.349266 4.545195 5.401856 5.127110 18 H 3.347667 3.832098 5.127201 5.399251 4.541455 19 H 2.674802 3.738982 4.529103 4.138569 3.065682 20 H 2.984951 3.492094 3.425263 2.784397 2.527837 21 H 3.968042 4.350325 4.625450 4.350185 4.028189 22 H 3.502928 2.989429 2.532778 2.799792 3.443139 23 H 4.353224 3.969164 4.031990 4.359191 4.634259 6 7 8 9 10 6 O 0.000000 7 O 4.485360 0.000000 8 C 4.551372 5.196609 0.000000 9 C 5.195746 4.549384 1.403312 0.000000 10 C 4.879739 3.401561 2.402953 1.391604 0.000000 11 C 3.403043 4.885755 1.391310 2.402726 2.734592 12 C 3.532523 4.419649 2.508520 2.911839 2.560457 13 C 4.407835 3.535939 2.912841 2.509319 1.514618 14 H 4.465990 2.814683 3.424314 2.823641 2.550613 15 H 2.815639 4.464628 2.826971 3.428731 3.719742 16 H 3.171060 5.655708 2.148451 3.386804 3.813088 17 H 5.098226 6.089443 1.087705 2.159233 3.379499 18 H 6.090187 5.092990 2.159268 1.087695 2.154292 19 H 5.649417 3.166661 3.386873 2.148448 1.087464 20 H 4.292213 2.811585 3.852460 3.394808 2.160415 21 H 5.397062 4.353792 3.451054 2.949694 2.107277 22 H 2.808163 4.313485 3.394821 3.853938 3.339428 23 H 4.355122 5.408799 2.945766 3.445286 3.265826 11 12 13 14 15 11 C 0.000000 12 C 1.514536 0.000000 13 C 2.560397 1.558496 0.000000 14 H 3.718425 4.155505 3.617034 0.000000 15 H 2.551193 3.617113 4.152937 2.678464 0.000000 16 H 1.087450 2.219518 3.540863 4.473412 2.633272 17 H 2.154183 3.482015 3.999399 3.977375 3.036028 18 H 3.379404 3.998321 3.482716 3.031610 3.983736 19 H 3.813284 3.541206 2.219434 2.634806 4.475725 20 H 3.336205 2.210116 1.093515 3.735480 4.500913 21 H 3.269352 2.181895 1.097919 4.524267 5.155814 22 H 2.160130 1.093535 2.210566 4.510266 3.736882 23 H 2.106933 1.097955 2.181685 5.155447 4.524796 16 17 18 19 20 16 H 0.000000 17 H 2.477493 0.000000 18 H 4.271854 2.479330 0.000000 19 H 4.884758 4.271705 2.477171 0.000000 20 H 4.219837 4.934563 4.300006 2.503178 0.000000 21 H 4.217971 4.486436 3.802297 2.574428 1.743250 22 H 2.501126 4.299673 4.936304 4.224234 2.367549 23 H 2.576765 3.798662 4.479869 4.214153 2.906240 21 22 23 21 H 0.000000 22 H 2.903931 0.000000 23 H 2.280885 1.743552 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415546 -0.699947 -1.112505 2 6 0 0.412703 0.697836 -1.114262 3 6 0 1.483772 1.140615 -0.194480 4 8 0 2.035652 0.003651 0.408244 5 6 0 1.489033 -1.136585 -0.193068 6 8 0 1.871633 2.245772 0.076354 7 8 0 1.882595 -2.239573 0.078369 8 6 0 -2.335094 0.693600 -0.704153 9 6 0 -2.330754 -0.709695 -0.698848 10 6 0 -1.405701 -1.369493 0.104587 11 6 0 -1.415418 1.365067 0.095266 12 6 0 -1.039394 0.782987 1.441969 13 6 0 -1.030755 -0.775478 1.446463 14 1 0 0.129188 -1.342287 -1.932323 15 1 0 0.126312 1.336171 -1.937177 16 1 0 -1.292212 2.440098 -0.012791 17 1 0 -2.873747 1.226970 -1.484199 18 1 0 -2.866318 -1.252331 -1.474604 19 1 0 -1.276557 -2.444605 0.004421 20 1 0 -0.073274 -1.173390 1.793840 21 1 0 -1.775936 -1.138891 2.166229 22 1 0 -0.088037 1.194111 1.790847 23 1 0 -1.792078 1.141914 2.156211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957906 0.8575716 0.6606025 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1434566422 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002494 -0.000084 0.004444 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310107 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057433 0.000062755 -0.000061396 2 6 0.000023599 -0.000047274 0.000121040 3 6 -0.000039961 0.000025846 -0.000076708 4 8 0.000006045 -0.000002911 0.000025564 5 6 0.000025552 -0.000025579 -0.000006784 6 8 0.000006209 0.000022735 0.000007213 7 8 -0.000009243 -0.000016538 -0.000008927 8 6 -0.000110986 -0.000017991 0.000037849 9 6 0.000224229 0.000021569 -0.000010241 10 6 -0.000118130 0.000011395 -0.000045457 11 6 0.000060903 -0.000020250 0.000071692 12 6 -0.000051048 0.000027524 -0.000037478 13 6 -0.000047819 0.000009433 0.000022904 14 1 0.000001336 -0.000011221 0.000004991 15 1 -0.000063881 -0.000072477 -0.000071284 16 1 -0.000023272 0.000007520 -0.000027220 17 1 -0.000002590 0.000000229 0.000006349 18 1 0.000005749 0.000001406 -0.000007879 19 1 0.000001020 0.000005984 0.000027970 20 1 -0.000000791 -0.000000875 0.000004376 21 1 -0.000019347 -0.000009495 -0.000003288 22 1 0.000066486 0.000051647 0.000010278 23 1 0.000008510 -0.000023430 0.000016436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224229 RMS 0.000048626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127801 RMS 0.000018844 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 18 19 21 22 23 24 25 27 28 29 30 31 32 33 35 36 37 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02175 0.00147 0.00175 0.00380 0.00766 Eigenvalues --- 0.00899 0.01097 0.01281 0.01313 0.01499 Eigenvalues --- 0.01808 0.01945 0.02116 0.02251 0.02448 Eigenvalues --- 0.02902 0.03202 0.03374 0.03707 0.03933 Eigenvalues --- 0.04165 0.04573 0.04685 0.04863 0.04991 Eigenvalues --- 0.05551 0.06153 0.06707 0.08201 0.08344 Eigenvalues --- 0.09413 0.09896 0.10786 0.11144 0.11331 Eigenvalues --- 0.12580 0.13496 0.15902 0.16848 0.19000 Eigenvalues --- 0.19960 0.21725 0.22866 0.23646 0.25855 Eigenvalues --- 0.27399 0.30063 0.30333 0.31762 0.32650 Eigenvalues --- 0.33149 0.33425 0.33759 0.34414 0.35060 Eigenvalues --- 0.35301 0.35890 0.36185 0.36524 0.38388 Eigenvalues --- 0.41886 0.92667 0.937711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.52349 0.42429 0.20222 -0.19276 -0.15847 D14 D15 D3 D68 D61 1 0.15579 0.15120 0.14721 -0.13411 0.13253 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06857 -0.07732 0.00002 -0.02175 2 R2 0.01401 -0.00682 -0.00003 0.00147 3 R3 -0.28099 0.52349 -0.00002 0.00175 4 R4 0.00572 -0.00767 -0.00001 0.00380 5 R5 0.00760 0.02532 -0.00008 0.00766 6 R6 -0.27826 0.42429 -0.00001 0.00899 7 R7 0.01140 -0.00801 0.00001 0.01097 8 R8 0.00176 -0.01154 0.00000 0.01281 9 R9 -0.00119 0.00017 -0.00001 0.01313 10 R10 0.25008 0.02405 0.00000 0.01499 11 R11 0.00122 0.00455 0.00000 0.01808 12 R12 -0.00119 0.00118 0.00002 0.01945 13 R13 -0.05179 0.10744 -0.00002 0.02116 14 R14 0.06176 -0.07939 0.00000 0.02251 15 R15 -0.00049 0.00045 -0.00001 0.02448 16 R16 0.05763 -0.08997 0.00000 0.02902 17 R17 -0.00049 -0.00087 -0.00001 0.03202 18 R18 0.04830 -0.01650 0.00000 0.03374 19 R19 0.00216 0.00101 0.00000 0.03707 20 R20 0.02225 -0.02025 -0.00001 0.03933 21 R21 0.03180 0.20222 -0.00001 0.04165 22 R22 0.00216 0.00138 0.00002 0.04573 23 R23 0.00196 0.01459 0.00001 0.04685 24 R24 0.00509 -0.00477 0.00001 0.04863 25 R25 -0.00140 0.00035 0.00000 0.04991 26 R26 0.00064 0.00178 0.00000 0.05551 27 R27 -0.00262 0.00173 0.00000 0.06153 28 A1 -0.00892 0.01096 0.00000 0.06707 29 A2 0.01523 -0.03168 0.00000 0.08201 30 A3 -0.06079 0.04703 -0.00001 0.08344 31 A4 0.01653 -0.01395 0.00000 0.09413 32 A5 -0.01977 0.03617 -0.00001 0.09896 33 A6 0.13008 -0.12367 0.00001 0.10786 34 A7 -0.01172 0.00635 0.00001 0.11144 35 A8 -0.01088 0.01005 0.00002 0.11331 36 A9 -0.05527 0.01856 0.00000 0.12580 37 A10 0.01577 -0.03649 -0.00001 0.13496 38 A11 -0.02134 0.04418 0.00001 0.15902 39 A12 0.15215 -0.09747 -0.00002 0.16848 40 A13 0.00780 -0.00273 -0.00003 0.19000 41 A14 -0.00564 0.00177 -0.00009 0.19960 42 A15 -0.01983 0.01846 0.00002 0.21725 43 A16 -0.00216 0.00088 -0.00001 0.22866 44 A17 0.00313 0.01965 -0.00003 0.23646 45 A18 0.01523 -0.03571 -0.00001 0.25855 46 A19 0.01134 -0.01295 0.00006 0.27399 47 A20 0.00330 0.00438 -0.00001 0.30063 48 A21 -0.00303 -0.00127 -0.00001 0.30333 49 A22 -0.00028 -0.00319 0.00009 0.31762 50 A23 -0.01462 0.02578 0.00009 0.32650 51 A24 0.02652 -0.02305 0.00001 0.33149 52 A25 0.00680 -0.00427 -0.00009 0.33425 53 A26 -0.02094 0.01018 0.00002 0.33759 54 A27 0.01701 -0.01607 -0.00001 0.34414 55 A28 0.00716 0.00481 -0.00001 0.35060 56 A29 0.04596 -0.03283 0.00001 0.35301 57 A30 0.09318 -0.07960 0.00004 0.35890 58 A31 0.03321 -0.02600 -0.00003 0.36185 59 A32 -0.04809 0.03437 0.00001 0.36524 60 A33 -0.01314 0.01639 -0.00009 0.38388 61 A34 -0.01395 0.00961 0.00007 0.41886 62 A35 0.01925 -0.03212 -0.00001 0.92667 63 A36 0.11197 -0.06488 -0.00003 0.93771 64 A37 0.02953 -0.03913 0.000001000.00000 65 A38 -0.03883 0.02470 0.000001000.00000 66 A39 0.01039 -0.02969 0.000001000.00000 67 A40 -0.01628 -0.00593 0.000001000.00000 68 A41 0.11299 -0.08330 0.000001000.00000 69 A42 -0.01469 0.04013 0.000001000.00000 70 A43 0.03315 -0.02461 0.000001000.00000 71 A44 -0.01309 0.01999 0.000001000.00000 72 A45 -0.00218 0.01674 0.000001000.00000 73 A46 0.01073 -0.01710 0.000001000.00000 74 A47 -0.01244 -0.01191 0.000001000.00000 75 A48 0.01973 -0.00532 0.000001000.00000 76 A49 0.00004 -0.00491 0.000001000.00000 77 A50 -0.02716 0.02138 0.000001000.00000 78 A51 -0.02352 0.00369 0.000001000.00000 79 A52 0.04996 -0.01241 0.000001000.00000 80 A53 -0.00671 -0.00455 0.000001000.00000 81 A54 0.00695 -0.00778 0.000001000.00000 82 A55 0.00646 -0.00276 0.000001000.00000 83 A56 -0.15036 0.11806 0.000001000.00000 84 A57 -0.08451 0.06563 0.000001000.00000 85 D1 -0.00222 0.00010 0.000001000.00000 86 D2 -0.01072 0.03439 0.000001000.00000 87 D3 -0.17759 0.14721 0.000001000.00000 88 D4 0.01897 -0.02410 0.000001000.00000 89 D5 0.01047 0.01019 0.000001000.00000 90 D6 -0.15640 0.12300 0.000001000.00000 91 D7 0.17549 -0.19276 0.000001000.00000 92 D8 0.16699 -0.15847 0.000001000.00000 93 D9 0.00012 -0.04565 0.000001000.00000 94 D10 -0.00623 -0.02539 0.000001000.00000 95 D11 -0.00658 -0.02998 0.000001000.00000 96 D12 -0.02674 0.01139 0.000001000.00000 97 D13 -0.02709 0.00680 0.000001000.00000 98 D14 -0.18385 0.15579 0.000001000.00000 99 D15 -0.18421 0.15120 0.000001000.00000 100 D16 -0.00837 -0.00717 0.000001000.00000 101 D17 0.01230 -0.01944 0.000001000.00000 102 D18 -0.00553 -0.00242 0.000001000.00000 103 D19 -0.00713 -0.01003 0.000001000.00000 104 D20 0.01354 -0.02230 0.000001000.00000 105 D21 -0.00428 -0.00529 0.000001000.00000 106 D22 0.00040 0.00073 0.000001000.00000 107 D23 0.02107 -0.01154 0.000001000.00000 108 D24 0.00324 0.00547 0.000001000.00000 109 D25 0.00985 0.02495 0.000001000.00000 110 D26 0.01017 0.02943 0.000001000.00000 111 D27 0.01280 -0.00164 0.000001000.00000 112 D28 0.00079 0.02327 0.000001000.00000 113 D29 0.00111 0.02776 0.000001000.00000 114 D30 0.18294 -0.10178 0.000001000.00000 115 D31 0.18326 -0.09730 0.000001000.00000 116 D32 0.18589 -0.12837 0.000001000.00000 117 D33 -0.01890 -0.00103 0.000001000.00000 118 D34 -0.03269 0.00425 0.000001000.00000 119 D35 -0.01191 0.01944 0.000001000.00000 120 D36 -0.00913 0.00342 0.000001000.00000 121 D37 -0.02292 0.00869 0.000001000.00000 122 D38 -0.00213 0.02388 0.000001000.00000 123 D39 -0.01967 -0.01789 0.000001000.00000 124 D40 -0.03346 -0.01262 0.000001000.00000 125 D41 -0.01268 0.00257 0.000001000.00000 126 D42 0.09036 -0.05932 0.000001000.00000 127 D43 -0.10288 0.09235 0.000001000.00000 128 D44 -0.01240 -0.04326 0.000001000.00000 129 D45 -0.01275 -0.04725 0.000001000.00000 130 D46 -0.03282 -0.01724 0.000001000.00000 131 D47 -0.01173 -0.02859 0.000001000.00000 132 D48 -0.02092 -0.02507 0.000001000.00000 133 D49 -0.01730 -0.02823 0.000001000.00000 134 D50 0.01137 0.04261 0.000001000.00000 135 D51 0.01173 0.04670 0.000001000.00000 136 D52 -0.06513 0.00308 0.000001000.00000 137 D53 -0.08037 0.00710 0.000001000.00000 138 D54 0.01844 -0.00430 0.000001000.00000 139 D55 0.00320 -0.00028 0.000001000.00000 140 D56 0.03075 0.03286 0.000001000.00000 141 D57 -0.10296 0.12237 0.000001000.00000 142 D58 0.02577 0.01170 0.000001000.00000 143 D59 0.07344 -0.03351 0.000001000.00000 144 D60 -0.05618 0.04302 0.000001000.00000 145 D61 -0.18989 0.13253 0.000001000.00000 146 D62 -0.06115 0.02186 0.000001000.00000 147 D63 -0.01349 -0.02335 0.000001000.00000 148 D64 0.06532 -0.02193 0.000001000.00000 149 D65 0.19108 -0.12698 0.000001000.00000 150 D66 0.00162 0.02475 0.000001000.00000 151 D67 0.08207 -0.02906 0.000001000.00000 152 D68 0.20784 -0.13411 0.000001000.00000 153 D69 0.01837 0.01763 0.000001000.00000 154 D70 -0.04221 0.04029 0.000001000.00000 155 D71 0.00668 0.02678 0.000001000.00000 156 D72 -0.01674 0.03502 0.000001000.00000 157 D73 -0.13954 0.11766 0.000001000.00000 158 D74 -0.09065 0.10415 0.000001000.00000 159 D75 -0.11408 0.11240 0.000001000.00000 160 D76 0.04280 -0.03027 0.000001000.00000 161 D77 0.09168 -0.04378 0.000001000.00000 162 D78 0.06826 -0.03554 0.000001000.00000 163 D79 0.05634 -0.04574 0.000001000.00000 164 D80 0.02779 -0.03271 0.000001000.00000 165 D81 0.03264 -0.03961 0.000001000.00000 166 D82 0.13593 -0.11598 0.000001000.00000 167 D83 0.10738 -0.10294 0.000001000.00000 168 D84 0.11224 -0.10985 0.000001000.00000 169 D85 0.06587 -0.02934 0.000001000.00000 170 D86 0.03732 -0.01630 0.000001000.00000 171 D87 0.04217 -0.02321 0.000001000.00000 172 D88 -0.03449 0.02309 0.000001000.00000 173 D89 -0.06304 0.03612 0.000001000.00000 174 D90 -0.05819 0.02922 0.000001000.00000 175 D91 -0.02583 -0.00472 0.000001000.00000 176 D92 -0.02620 -0.02596 0.000001000.00000 177 D93 -0.00198 -0.00837 0.000001000.00000 178 D94 -0.01680 -0.00479 0.000001000.00000 179 D95 -0.07529 0.01344 0.000001000.00000 180 D96 -0.06702 0.00262 0.000001000.00000 181 D97 0.00651 -0.03355 0.000001000.00000 182 D98 -0.05197 -0.01532 0.000001000.00000 183 D99 -0.04370 -0.02614 0.000001000.00000 184 D100 0.00159 -0.01730 0.000001000.00000 185 D101 -0.05690 0.00093 0.000001000.00000 186 D102 -0.04863 -0.00989 0.000001000.00000 187 D103 0.07859 -0.03768 0.000001000.00000 188 D104 0.04994 -0.00731 0.000001000.00000 189 D105 0.06704 -0.02298 0.000001000.00000 RFO step: Lambda0=1.436992202D-08 Lambda=-2.18396270D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227934 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64144 0.00008 0.00000 0.00035 0.00035 2.64178 R2 2.79551 0.00002 0.00000 0.00010 0.00010 2.79561 R3 4.32848 -0.00001 0.00000 0.00047 0.00047 4.32895 R4 2.04117 -0.00001 0.00000 -0.00007 -0.00007 2.04110 R5 2.79606 -0.00006 0.00000 -0.00037 -0.00037 2.79569 R6 4.32998 -0.00001 0.00000 -0.00363 -0.00363 4.32635 R7 2.04115 0.00002 0.00000 -0.00002 -0.00002 2.04113 R8 2.64598 0.00000 0.00000 -0.00012 -0.00012 2.64586 R9 2.27173 -0.00002 0.00000 -0.00002 -0.00002 2.27171 R10 4.78626 -0.00002 0.00000 -0.00368 -0.00368 4.78258 R11 2.64596 -0.00002 0.00000 0.00009 0.00009 2.64604 R12 2.27173 -0.00001 0.00000 -0.00001 -0.00001 2.27172 R13 2.65187 0.00012 0.00000 0.00056 0.00056 2.65243 R14 2.62919 0.00003 0.00000 0.00038 0.00038 2.62957 R15 2.05546 0.00000 0.00000 -0.00002 -0.00002 2.05545 R16 2.62975 -0.00013 0.00000 -0.00071 -0.00071 2.62904 R17 2.05545 0.00000 0.00000 0.00001 0.00001 2.05546 R18 2.86221 -0.00003 0.00000 -0.00035 -0.00035 2.86187 R19 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R20 2.86206 -0.00002 0.00000 0.00011 0.00010 2.86216 R21 4.82106 -0.00003 0.00000 -0.00622 -0.00622 4.81483 R22 2.05498 0.00000 0.00000 0.00002 0.00002 2.05501 R23 2.94513 -0.00005 0.00000 -0.00045 -0.00045 2.94468 R24 2.06648 -0.00001 0.00000 -0.00005 -0.00005 2.06643 R25 2.07483 0.00000 0.00000 -0.00005 -0.00005 2.07479 R26 2.06644 0.00000 0.00000 0.00002 0.00002 2.06646 R27 2.07477 0.00000 0.00000 0.00001 0.00001 2.07478 A1 1.87278 -0.00001 0.00000 -0.00030 -0.00030 1.87248 A2 1.86644 -0.00001 0.00000 0.00020 0.00020 1.86664 A3 2.20581 0.00001 0.00000 0.00018 0.00018 2.20598 A4 1.73195 0.00001 0.00000 0.00126 0.00126 1.73321 A5 2.08127 0.00001 0.00000 0.00029 0.00029 2.08156 A6 1.58947 -0.00001 0.00000 -0.00151 -0.00151 1.58796 A7 1.87234 -0.00001 0.00000 0.00022 0.00022 1.87256 A8 1.86728 0.00000 0.00000 -0.00011 -0.00011 1.86717 A9 2.20492 0.00002 0.00000 0.00119 0.00119 2.20612 A10 1.73378 0.00001 0.00000 -0.00079 -0.00080 1.73298 A11 2.08138 0.00000 0.00000 -0.00009 -0.00009 2.08129 A12 1.58933 -0.00002 0.00000 -0.00160 -0.00160 1.58773 A13 1.88590 0.00002 0.00000 0.00002 0.00002 1.88592 A14 2.27669 -0.00001 0.00000 -0.00015 -0.00015 2.27654 A15 1.61517 0.00000 0.00000 -0.00017 -0.00018 1.61499 A16 2.12040 -0.00002 0.00000 0.00014 0.00014 2.12053 A17 1.49506 -0.00001 0.00000 -0.00400 -0.00400 1.49106 A18 1.57501 0.00001 0.00000 0.00375 0.00375 1.57876 A19 1.89919 0.00001 0.00000 0.00004 0.00004 1.89923 A20 1.88583 0.00000 0.00000 0.00012 0.00012 1.88595 A21 2.27670 0.00001 0.00000 0.00001 0.00001 2.27671 A22 2.12046 -0.00001 0.00000 -0.00014 -0.00014 2.12032 A23 2.06962 -0.00004 0.00000 -0.00034 -0.00034 2.06928 A24 2.08817 0.00002 0.00000 0.00017 0.00017 2.08834 A25 2.09757 0.00001 0.00000 0.00006 0.00006 2.09763 A26 2.06958 0.00002 0.00000 0.00008 0.00008 2.06966 A27 2.08824 0.00000 0.00000 -0.00003 -0.00003 2.08821 A28 2.09733 -0.00001 0.00000 0.00012 0.00012 2.09745 A29 1.65407 0.00001 0.00000 0.00009 0.00009 1.65416 A30 1.73076 -0.00001 0.00000 -0.00047 -0.00047 1.73029 A31 1.71694 -0.00001 0.00000 -0.00047 -0.00047 1.71646 A32 2.08301 0.00000 0.00000 -0.00008 -0.00008 2.08293 A33 2.08806 -0.00001 0.00000 0.00018 0.00018 2.08824 A34 2.02633 0.00001 0.00000 0.00027 0.00027 2.02660 A35 1.65444 0.00000 0.00000 0.00012 0.00012 1.65456 A36 1.73085 0.00000 0.00000 0.00064 0.00063 1.73149 A37 1.71633 0.00001 0.00000 0.00042 0.00042 1.71675 A38 2.08236 -0.00001 0.00000 -0.00006 -0.00006 2.08230 A39 1.50700 0.00000 0.00000 -0.00105 -0.00105 1.50596 A40 2.08852 0.00000 0.00000 -0.00053 -0.00053 2.08799 A41 2.15795 0.00001 0.00000 0.00146 0.00145 2.15940 A42 2.02658 0.00001 0.00000 0.00007 0.00007 2.02665 A43 1.43394 0.00000 0.00000 0.00064 0.00064 1.43457 A44 1.96954 0.00001 0.00000 0.00005 0.00004 1.96959 A45 1.93391 0.00000 0.00000 0.00044 0.00043 1.93434 A46 1.85729 0.00001 0.00000 0.00043 0.00043 1.85772 A47 1.95003 -0.00001 0.00000 -0.00128 -0.00127 1.94876 A48 1.90585 0.00000 0.00000 0.00047 0.00047 1.90632 A49 1.84000 0.00000 0.00000 -0.00001 -0.00001 1.83999 A50 1.96953 0.00003 0.00000 0.00009 0.00008 1.96962 A51 1.93423 -0.00001 0.00000 -0.00034 -0.00034 1.93389 A52 1.85769 0.00000 0.00000 0.00029 0.00030 1.85798 A53 1.94942 -0.00001 0.00000 -0.00028 -0.00028 1.94915 A54 1.90617 -0.00002 0.00000 0.00007 0.00007 1.90624 A55 1.83961 0.00001 0.00000 0.00021 0.00021 1.83982 A56 1.11517 0.00001 0.00000 0.00099 0.00098 1.11615 A57 1.85655 0.00000 0.00000 0.00156 0.00156 1.85811 D1 -0.00107 0.00000 0.00000 0.00107 0.00107 0.00000 D2 -1.84806 0.00000 0.00000 0.00192 0.00192 -1.84614 D3 2.61297 0.00002 0.00000 0.00355 0.00355 2.61651 D4 1.84371 0.00001 0.00000 0.00245 0.00244 1.84615 D5 -0.00329 0.00001 0.00000 0.00329 0.00329 0.00001 D6 -1.82545 0.00002 0.00000 0.00492 0.00492 -1.82052 D7 -2.61739 0.00000 0.00000 0.00068 0.00067 -2.61671 D8 1.81880 0.00000 0.00000 0.00152 0.00152 1.82033 D9 -0.00335 0.00001 0.00000 0.00315 0.00315 -0.00020 D10 0.07564 -0.00001 0.00000 -0.00131 -0.00131 0.07433 D11 -3.08745 -0.00001 0.00000 -0.00156 -0.00156 -3.08901 D12 -1.86323 0.00000 0.00000 -0.00194 -0.00194 -1.86516 D13 1.25687 0.00000 0.00000 -0.00219 -0.00219 1.25468 D14 2.73621 0.00000 0.00000 -0.00098 -0.00097 2.73524 D15 -0.42688 0.00000 0.00000 -0.00122 -0.00122 -0.42810 D16 1.01813 0.00001 0.00000 -0.00282 -0.00282 1.01531 D17 -1.08975 0.00001 0.00000 -0.00267 -0.00267 -1.09242 D18 3.12861 0.00001 0.00000 -0.00271 -0.00271 3.12590 D19 2.96203 0.00000 0.00000 -0.00260 -0.00260 2.95943 D20 0.85414 0.00000 0.00000 -0.00245 -0.00245 0.85169 D21 -1.21069 -0.00001 0.00000 -0.00249 -0.00248 -1.21317 D22 -1.22893 0.00001 0.00000 -0.00245 -0.00245 -1.23138 D23 2.94637 0.00000 0.00000 -0.00230 -0.00230 2.94407 D24 0.88154 0.00000 0.00000 -0.00234 -0.00234 0.87920 D25 -0.07385 0.00001 0.00000 -0.00048 -0.00048 -0.07433 D26 3.08957 0.00000 0.00000 -0.00099 -0.00099 3.08857 D27 -1.57942 0.00001 0.00000 0.00378 0.00378 -1.57563 D28 1.86652 0.00000 0.00000 -0.00085 -0.00085 1.86567 D29 -1.25325 -0.00001 0.00000 -0.00136 -0.00136 -1.25461 D30 -2.73199 -0.00002 0.00000 -0.00320 -0.00320 -2.73519 D31 0.43143 -0.00002 0.00000 -0.00371 -0.00371 0.42771 D32 2.04563 -0.00001 0.00000 0.00106 0.00106 2.04669 D33 -1.01238 -0.00001 0.00000 -0.00300 -0.00300 -1.01538 D34 1.09494 -0.00002 0.00000 -0.00291 -0.00290 1.09204 D35 -3.12329 -0.00001 0.00000 -0.00256 -0.00256 -3.12585 D36 -2.95676 0.00001 0.00000 -0.00289 -0.00289 -2.95965 D37 -0.84944 -0.00001 0.00000 -0.00280 -0.00280 -0.85223 D38 1.21552 0.00000 0.00000 -0.00245 -0.00245 1.21307 D39 1.23390 0.00001 0.00000 -0.00239 -0.00239 1.23151 D40 -2.94197 0.00000 0.00000 -0.00230 -0.00229 -2.94426 D41 -0.87701 0.00001 0.00000 -0.00195 -0.00195 -0.87896 D42 1.95666 -0.00001 0.00000 -0.00104 -0.00104 1.95562 D43 -1.76848 0.00000 0.00000 0.00185 0.00185 -1.76663 D44 0.12249 -0.00001 0.00000 -0.00035 -0.00035 0.12214 D45 -3.03858 0.00000 0.00000 0.00010 0.00010 -3.03848 D46 1.71535 -0.00001 0.00000 -0.00183 -0.00184 1.71351 D47 0.10618 -0.00001 0.00000 -0.00633 -0.00633 0.09985 D48 -1.77743 -0.00004 0.00000 -0.00628 -0.00628 -1.78371 D49 2.38397 -0.00002 0.00000 -0.00625 -0.00625 2.37772 D50 -0.12315 0.00001 0.00000 0.00100 0.00100 -0.12214 D51 3.03763 0.00001 0.00000 0.00122 0.00122 3.03886 D52 -0.00130 0.00000 0.00000 0.00138 0.00138 0.00008 D53 -2.89127 -0.00001 0.00000 0.00064 0.00064 -2.89063 D54 2.88962 0.00001 0.00000 0.00091 0.00091 2.89053 D55 -0.00034 0.00000 0.00000 0.00017 0.00017 -0.00018 D56 1.18210 0.00000 0.00000 0.00018 0.00018 1.18228 D57 -0.62126 0.00001 0.00000 -0.00062 -0.00062 -0.62189 D58 1.59398 0.00001 0.00000 0.00042 0.00041 1.59439 D59 2.96983 0.00001 0.00000 0.00063 0.00063 2.97046 D60 -1.70743 0.00000 0.00000 0.00064 0.00064 -1.70680 D61 2.77238 0.00000 0.00000 -0.00016 -0.00016 2.77222 D62 -1.29556 0.00001 0.00000 0.00088 0.00087 -1.29469 D63 0.08029 0.00000 0.00000 0.00109 0.00109 0.08138 D64 -1.18211 -0.00001 0.00000 0.00033 0.00033 -1.18178 D65 0.62107 -0.00001 0.00000 -0.00019 -0.00019 0.62088 D66 -2.97022 0.00000 0.00000 0.00079 0.00079 -2.96943 D67 1.70651 0.00000 0.00000 0.00105 0.00105 1.70756 D68 -2.77350 0.00000 0.00000 0.00053 0.00053 -2.77296 D69 -0.08161 0.00001 0.00000 0.00151 0.00151 -0.08009 D70 1.17439 0.00001 0.00000 -0.00194 -0.00194 1.17245 D71 -1.02669 0.00001 0.00000 -0.00137 -0.00136 -1.02805 D72 -3.01825 0.00000 0.00000 -0.00161 -0.00161 -3.01987 D73 -0.58489 0.00000 0.00000 -0.00174 -0.00174 -0.58663 D74 -2.78598 0.00000 0.00000 -0.00116 -0.00116 -2.78714 D75 1.50564 -0.00001 0.00000 -0.00141 -0.00141 1.50423 D76 2.99095 -0.00001 0.00000 -0.00267 -0.00267 2.98828 D77 0.78987 -0.00001 0.00000 -0.00209 -0.00209 0.78778 D78 -1.20170 -0.00001 0.00000 -0.00234 -0.00234 -1.20404 D79 -1.16878 0.00000 0.00000 -0.00171 -0.00171 -1.17049 D80 1.03287 -0.00001 0.00000 -0.00303 -0.00303 1.02983 D81 3.02451 -0.00001 0.00000 -0.00259 -0.00259 3.02192 D82 0.59082 0.00000 0.00000 -0.00120 -0.00120 0.58962 D83 2.79247 -0.00002 0.00000 -0.00252 -0.00252 2.78994 D84 -1.49907 -0.00001 0.00000 -0.00208 -0.00208 -1.50116 D85 -1.26978 0.00000 0.00000 -0.00080 -0.00079 -1.27057 D86 0.93186 -0.00001 0.00000 -0.00212 -0.00211 0.92975 D87 2.92351 -0.00001 0.00000 -0.00168 -0.00167 2.92184 D88 -2.98477 -0.00001 0.00000 -0.00257 -0.00256 -2.98733 D89 -0.78312 -0.00002 0.00000 -0.00389 -0.00388 -0.78701 D90 1.20853 -0.00001 0.00000 -0.00345 -0.00344 1.20508 D91 -1.91185 0.00001 0.00000 -0.00220 -0.00219 -1.91405 D92 0.23737 0.00000 0.00000 -0.00253 -0.00253 0.23484 D93 2.26606 0.00001 0.00000 -0.00176 -0.00176 2.26430 D94 -0.00403 0.00000 0.00000 0.00214 0.00214 -0.00189 D95 2.18888 0.00000 0.00000 0.00153 0.00153 2.19041 D96 -2.06641 -0.00001 0.00000 0.00168 0.00168 -2.06473 D97 -2.19701 0.00000 0.00000 0.00255 0.00255 -2.19446 D98 -0.00410 0.00000 0.00000 0.00194 0.00194 -0.00216 D99 2.02380 -0.00001 0.00000 0.00208 0.00208 2.02589 D100 2.05764 0.00001 0.00000 0.00302 0.00302 2.06066 D101 -2.03263 0.00001 0.00000 0.00241 0.00241 -2.03022 D102 -0.00473 0.00000 0.00000 0.00255 0.00255 -0.00218 D103 -0.78426 0.00001 0.00000 0.00524 0.00524 -0.77902 D104 1.42821 0.00001 0.00000 0.00465 0.00465 1.43286 D105 -2.78677 0.00000 0.00000 0.00453 0.00453 -2.78224 Item Value Threshold Converged? Maximum Force 0.000128 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.011505 0.000060 NO RMS Displacement 0.002279 0.000040 NO Predicted change in Energy=-1.084663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627024 0.783053 0.176554 2 6 0 -1.626754 -0.100608 0.593699 3 6 0 -0.955708 -1.327598 1.076252 4 8 0 0.418543 -1.189543 0.846614 5 6 0 0.672800 0.111843 0.396745 6 8 0 -1.413278 -2.324551 1.568032 7 8 0 1.794540 0.510350 0.229311 8 6 0 -2.987903 0.307879 -1.791918 9 6 0 -1.984166 1.194791 -2.211455 10 6 0 -0.656262 0.791432 -2.114025 11 6 0 -2.611371 -0.936737 -1.296485 12 6 0 -1.415754 -1.644105 -1.899906 13 6 0 -0.301039 -0.659306 -2.364401 14 1 0 -0.674798 1.861855 0.199645 15 1 0 -2.591099 0.167882 0.999424 16 1 0 -3.353665 -1.572786 -0.820023 17 1 0 -3.999882 0.675049 -1.636465 18 1 0 -2.226668 2.241982 -2.377821 19 1 0 0.139054 1.514408 -2.279393 20 1 0 0.666560 -0.904859 -1.918024 21 1 0 -0.156918 -0.761650 -3.448005 22 1 0 -1.025240 -2.401347 -1.214454 23 1 0 -1.790345 -2.201727 -2.768345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397972 0.000000 3 C 2.317831 1.479414 0.000000 4 O 2.330950 2.330877 1.400129 0.000000 5 C 1.479375 2.317731 2.277227 1.400226 0.000000 6 O 3.494512 2.437380 1.202136 2.272500 3.414623 7 O 2.437441 3.494467 3.414561 2.272458 1.202140 8 C 3.110374 2.776825 3.876984 4.561579 4.269593 9 C 2.777400 3.110416 4.269566 4.561781 3.877493 10 C 2.290781 3.011537 3.841592 3.720867 2.920996 11 C 3.010840 2.289405 2.919567 3.719834 3.840876 12 C 3.290119 2.940233 3.028091 3.333863 3.566513 13 C 2.939918 3.289379 3.565572 3.333102 3.027699 14 H 1.080106 2.216474 3.319633 3.305298 2.217524 15 H 2.216561 1.080121 2.217401 3.305133 3.319549 16 H 3.738679 2.673601 3.066949 4.141752 4.531106 17 H 3.830780 3.347687 4.542733 5.400450 5.126900 18 H 3.348457 3.831129 5.127169 5.400878 4.543415 19 H 2.674590 3.739118 4.531650 4.142630 3.068189 20 H 2.984906 3.494976 3.431640 2.790301 2.528216 21 H 3.967939 4.351180 4.628960 4.354079 4.029085 22 H 3.497697 2.987413 2.530831 2.793024 3.434447 23 H 4.351398 3.967972 4.030093 4.355644 4.630063 6 7 8 9 10 6 O 0.000000 7 O 4.485413 0.000000 8 C 4.549549 5.195971 0.000000 9 C 5.195787 4.550210 1.403606 0.000000 10 C 4.882619 3.402449 2.402940 1.391229 0.000000 11 C 3.401016 4.882024 1.391510 2.402908 2.734482 12 C 3.534063 4.413754 2.508695 2.911955 2.560179 13 C 4.412952 3.533679 2.912459 2.508781 1.514434 14 H 4.465852 2.815151 3.425145 2.823619 2.549356 15 H 2.814747 4.465892 2.822879 3.425296 3.718329 16 H 3.167500 5.651953 2.148317 3.386901 3.813129 17 H 5.094793 6.089628 1.087695 2.159596 3.379556 18 H 6.089710 5.095664 2.159517 1.087701 2.154032 19 H 5.652434 3.168968 3.386916 2.148216 1.087459 20 H 4.300445 2.808238 3.852497 3.394257 2.160019 21 H 5.402011 4.353025 3.449781 2.948822 2.107347 22 H 2.810462 4.302743 3.394910 3.853019 3.337546 23 H 4.354472 5.403027 2.947147 3.447322 3.266999 11 12 13 14 15 11 C 0.000000 12 C 1.514591 0.000000 13 C 2.560282 1.558260 0.000000 14 H 3.717639 4.153178 3.615284 0.000000 15 H 2.547900 3.615363 4.152582 2.679814 0.000000 16 H 1.087463 2.219625 3.540915 4.473569 2.630936 17 H 2.154392 3.482182 3.998978 3.979446 3.031468 18 H 3.379577 3.998456 3.482196 3.032512 3.980010 19 H 3.813011 3.540853 2.219445 2.632243 4.474093 20 H 3.336488 2.209715 1.093526 3.733426 4.502735 21 H 3.268644 2.181743 1.097927 4.522868 5.154502 22 H 2.160467 1.093509 2.209424 4.505261 3.735520 23 H 2.107286 1.097929 2.181804 5.154233 4.522427 16 17 18 19 20 16 H 0.000000 17 H 2.477285 0.000000 18 H 4.271921 2.479752 0.000000 19 H 4.884631 4.271845 2.477033 0.000000 20 H 4.220657 4.934680 4.299394 2.502339 0.000000 21 H 4.217040 4.484880 3.801442 2.575596 1.743407 22 H 2.502729 4.300093 4.935317 4.221707 2.365729 23 H 2.575946 3.799875 4.482124 4.215604 2.905391 21 22 23 21 H 0.000000 22 H 2.903677 0.000000 23 H 2.281193 1.743505 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413751 -0.698998 -1.113203 2 6 0 0.413529 0.698974 -1.112973 3 6 0 1.486042 1.138683 -0.193713 4 8 0 2.036085 0.000118 0.407520 5 6 0 1.486403 -1.138543 -0.194090 6 8 0 1.876516 2.242841 0.077391 7 8 0 1.877169 -2.242572 0.077136 8 6 0 -2.332637 0.701811 -0.701486 9 6 0 -2.332907 -0.701795 -0.701118 10 6 0 -1.410709 -1.367366 0.100184 11 6 0 -1.409745 1.367115 0.099726 12 6 0 -1.035247 0.779006 1.444294 13 6 0 -1.034376 -0.779254 1.444062 14 1 0 0.126051 -1.339767 -1.933735 15 1 0 0.125814 1.340047 -1.933282 16 1 0 -1.283644 2.442209 -0.004426 17 1 0 -2.869799 1.239846 -1.479341 18 1 0 -2.870457 -1.239906 -1.478658 19 1 0 -1.284447 -2.442421 -0.004135 20 1 0 -0.078953 -1.182706 1.790749 21 1 0 -1.781818 -1.141203 2.162232 22 1 0 -0.080893 1.183021 1.793207 23 1 0 -1.784638 1.139988 2.160920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959067 0.8577694 0.6606751 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1951511001 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001066 -0.000076 0.001120 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310657 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032107 -0.000029033 0.000011588 2 6 -0.000036604 0.000007596 -0.000079208 3 6 0.000018168 0.000019786 0.000043505 4 8 0.000003253 -0.000015645 -0.000008047 5 6 -0.000007358 0.000002297 0.000005691 6 8 0.000008708 -0.000018576 -0.000011040 7 8 0.000006534 0.000005770 0.000000700 8 6 0.000148910 0.000042138 -0.000042562 9 6 -0.000259849 -0.000017750 -0.000004070 10 6 0.000111041 -0.000025996 0.000051605 11 6 -0.000035251 0.000037413 -0.000057379 12 6 -0.000007461 -0.000017001 0.000038615 13 6 0.000058083 -0.000004109 -0.000029129 14 1 0.000010763 -0.000002463 0.000038386 15 1 0.000041668 0.000024910 0.000050736 16 1 0.000013912 -0.000012076 0.000005754 17 1 0.000004594 0.000005326 0.000004035 18 1 -0.000006417 0.000003567 0.000010107 19 1 -0.000000958 -0.000002283 -0.000021585 20 1 0.000005408 -0.000004359 -0.000026021 21 1 -0.000005186 0.000011935 -0.000007026 22 1 -0.000036468 -0.000017829 0.000022983 23 1 -0.000003382 0.000006381 0.000002363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259849 RMS 0.000045903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143897 RMS 0.000018181 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 21 22 23 24 25 27 28 29 30 31 32 33 35 36 37 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02276 0.00069 0.00178 0.00373 0.00905 Eigenvalues --- 0.01001 0.01118 0.01282 0.01317 0.01501 Eigenvalues --- 0.01808 0.01960 0.02098 0.02253 0.02396 Eigenvalues --- 0.02900 0.03198 0.03369 0.03637 0.03928 Eigenvalues --- 0.04136 0.04565 0.04677 0.04859 0.04987 Eigenvalues --- 0.05529 0.06097 0.06616 0.08201 0.08325 Eigenvalues --- 0.09410 0.09887 0.10777 0.11143 0.11337 Eigenvalues --- 0.12541 0.13495 0.15916 0.16848 0.19021 Eigenvalues --- 0.20033 0.21748 0.22889 0.23650 0.25845 Eigenvalues --- 0.27436 0.30080 0.30333 0.31800 0.32725 Eigenvalues --- 0.33149 0.33498 0.33765 0.34411 0.35059 Eigenvalues --- 0.35302 0.35896 0.36193 0.36509 0.38428 Eigenvalues --- 0.41908 0.92668 0.937721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D8 1 0.55728 0.40382 0.20989 -0.19097 -0.15822 D14 D15 D68 D61 D65 1 0.15548 0.15379 -0.13605 0.13374 -0.13071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06848 -0.07717 -0.00002 -0.02276 2 R2 0.01401 -0.00930 -0.00001 0.00069 3 R3 -0.28083 0.55728 -0.00001 0.00178 4 R4 0.00573 -0.00748 0.00000 0.00373 5 R5 0.00763 0.02855 0.00000 0.00905 6 R6 -0.27764 0.40382 0.00004 0.01001 7 R7 0.01134 -0.00707 -0.00003 0.01118 8 R8 0.00180 -0.01271 0.00001 0.01282 9 R9 -0.00119 0.00008 0.00001 0.01317 10 R10 0.25072 -0.02577 0.00000 0.01501 11 R11 0.00129 0.00548 0.00000 0.01808 12 R12 -0.00119 0.00106 0.00001 0.01960 13 R13 -0.05185 0.11070 0.00001 0.02098 14 R14 0.06167 -0.07689 -0.00001 0.02253 15 R15 -0.00049 0.00045 0.00000 0.02396 16 R16 0.05772 -0.09335 -0.00003 0.02900 17 R17 -0.00049 -0.00087 -0.00002 0.03198 18 R18 0.04825 -0.01620 0.00001 0.03369 19 R19 0.00216 0.00102 -0.00002 0.03637 20 R20 0.02232 -0.01828 0.00001 0.03928 21 R21 0.03290 0.20989 0.00001 0.04136 22 R22 0.00216 0.00135 -0.00002 0.04565 23 R23 0.00197 0.01333 0.00000 0.04677 24 R24 0.00504 -0.00512 -0.00001 0.04859 25 R25 -0.00139 0.00024 -0.00001 0.04987 26 R26 0.00064 0.00185 -0.00001 0.05529 27 R27 -0.00262 0.00155 0.00000 0.06097 28 A1 -0.00897 0.01441 0.00001 0.06616 29 A2 0.01523 -0.03946 0.00000 0.08201 30 A3 -0.06069 0.04611 0.00000 0.08325 31 A4 0.01639 -0.02220 0.00000 0.09410 32 A5 -0.01979 0.03420 0.00000 0.09887 33 A6 0.13021 -0.11085 -0.00001 0.10777 34 A7 -0.01161 0.00299 0.00000 0.11143 35 A8 -0.01094 0.01729 -0.00002 0.11337 36 A9 -0.05530 0.01535 0.00002 0.12541 37 A10 0.01577 -0.03654 0.00002 0.13495 38 A11 -0.02106 0.03847 -0.00003 0.15916 39 A12 0.15235 -0.08330 0.00001 0.16848 40 A13 0.00771 -0.00211 0.00005 0.19021 41 A14 -0.00559 -0.00027 0.00005 0.20033 42 A15 -0.01970 0.02289 -0.00005 0.21748 43 A16 -0.00212 0.00232 -0.00003 0.22889 44 A17 0.00361 0.02737 0.00001 0.23650 45 A18 0.01468 -0.04469 -0.00001 0.25845 46 A19 0.01134 -0.01243 -0.00006 0.27436 47 A20 0.00330 0.00288 0.00001 0.30080 48 A21 -0.00304 0.00063 0.00002 0.30333 49 A22 -0.00027 -0.00354 -0.00007 0.31800 50 A23 -0.01458 0.02438 -0.00010 0.32725 51 A24 0.02652 -0.02230 -0.00001 0.33149 52 A25 0.00680 -0.00413 0.00010 0.33498 53 A26 -0.02093 0.01122 -0.00003 0.33765 54 A27 0.01698 -0.01622 0.00000 0.34411 55 A28 0.00714 0.00432 0.00000 0.35059 56 A29 0.04598 -0.03684 -0.00001 0.35302 57 A30 0.09320 -0.08335 -0.00005 0.35896 58 A31 0.03325 -0.02242 0.00004 0.36193 59 A32 -0.04805 0.03540 -0.00002 0.36509 60 A33 -0.01311 0.01615 0.00010 0.38428 61 A34 -0.01388 0.01054 -0.00006 0.41908 62 A35 0.01922 -0.02439 0.00000 0.92668 63 A36 0.11192 -0.06702 0.00001 0.93772 64 A37 0.02940 -0.04043 0.000001000.00000 65 A38 -0.03886 0.02465 0.000001000.00000 66 A39 0.01050 -0.01675 0.000001000.00000 67 A40 -0.01623 -0.00597 0.000001000.00000 68 A41 0.11287 -0.08771 0.000001000.00000 69 A42 -0.01483 0.03845 0.000001000.00000 70 A43 0.03295 -0.02943 0.000001000.00000 71 A44 -0.01297 0.01944 0.000001000.00000 72 A45 -0.00219 0.01409 0.000001000.00000 73 A46 0.01059 -0.01576 0.000001000.00000 74 A47 -0.01247 -0.00861 0.000001000.00000 75 A48 0.01967 -0.00650 0.000001000.00000 76 A49 0.00013 -0.00523 0.000001000.00000 77 A50 -0.02728 0.02285 0.000001000.00000 78 A51 -0.02344 0.00445 0.000001000.00000 79 A52 0.04995 -0.01453 0.000001000.00000 80 A53 -0.00668 -0.00377 0.000001000.00000 81 A54 0.00699 -0.01009 0.000001000.00000 82 A55 0.00643 -0.00159 0.000001000.00000 83 A56 -0.15055 0.10466 0.000001000.00000 84 A57 -0.08491 0.07265 0.000001000.00000 85 D1 -0.00237 0.00274 0.000001000.00000 86 D2 -0.01089 0.03549 0.000001000.00000 87 D3 -0.17810 0.12493 0.000001000.00000 88 D4 0.01864 -0.03251 0.000001000.00000 89 D5 0.01012 0.00024 0.000001000.00000 90 D6 -0.15710 0.08967 0.000001000.00000 91 D7 0.17539 -0.19097 0.000001000.00000 92 D8 0.16688 -0.15822 0.000001000.00000 93 D9 -0.00034 -0.06879 0.000001000.00000 94 D10 -0.00604 -0.02670 0.000001000.00000 95 D11 -0.00634 -0.02840 0.000001000.00000 96 D12 -0.02646 0.02080 0.000001000.00000 97 D13 -0.02676 0.01910 0.000001000.00000 98 D14 -0.18367 0.15548 0.000001000.00000 99 D15 -0.18398 0.15379 0.000001000.00000 100 D16 -0.00801 0.00153 0.000001000.00000 101 D17 0.01266 -0.01015 0.000001000.00000 102 D18 -0.00515 0.00583 0.000001000.00000 103 D19 -0.00683 -0.00316 0.000001000.00000 104 D20 0.01383 -0.01485 0.000001000.00000 105 D21 -0.00398 0.00113 0.000001000.00000 106 D22 0.00075 0.00713 0.000001000.00000 107 D23 0.02141 -0.00455 0.000001000.00000 108 D24 0.00360 0.01143 0.000001000.00000 109 D25 0.00991 0.02172 0.000001000.00000 110 D26 0.01032 0.02485 0.000001000.00000 111 D27 0.01232 -0.01444 0.000001000.00000 112 D28 0.00083 0.02690 0.000001000.00000 113 D29 0.00123 0.03004 0.000001000.00000 114 D30 0.18323 -0.08295 0.000001000.00000 115 D31 0.18364 -0.07981 0.000001000.00000 116 D32 0.18564 -0.11910 0.000001000.00000 117 D33 -0.01848 0.00858 0.000001000.00000 118 D34 -0.03225 0.01518 0.000001000.00000 119 D35 -0.01152 0.02765 0.000001000.00000 120 D36 -0.00881 0.01456 0.000001000.00000 121 D37 -0.02259 0.02116 0.000001000.00000 122 D38 -0.00186 0.03362 0.000001000.00000 123 D39 -0.01935 -0.00399 0.000001000.00000 124 D40 -0.03313 0.00261 0.000001000.00000 125 D41 -0.01240 0.01508 0.000001000.00000 126 D42 0.09068 -0.03981 0.000001000.00000 127 D43 -0.10297 0.08504 0.000001000.00000 128 D44 -0.01234 -0.04074 0.000001000.00000 129 D45 -0.01277 -0.04357 0.000001000.00000 130 D46 -0.03250 -0.00758 0.000001000.00000 131 D47 -0.01080 -0.01844 0.000001000.00000 132 D48 -0.01998 -0.01529 0.000001000.00000 133 D49 -0.01640 -0.02051 0.000001000.00000 134 D50 0.01123 0.04186 0.000001000.00000 135 D51 0.01154 0.04332 0.000001000.00000 136 D52 -0.06530 0.00614 0.000001000.00000 137 D53 -0.08039 0.00844 0.000001000.00000 138 D54 0.01829 -0.00343 0.000001000.00000 139 D55 0.00319 -0.00113 0.000001000.00000 140 D56 0.03077 0.03406 0.000001000.00000 141 D57 -0.10285 0.12146 0.000001000.00000 142 D58 0.02580 0.01397 0.000001000.00000 143 D59 0.07328 -0.02916 0.000001000.00000 144 D60 -0.05617 0.04634 0.000001000.00000 145 D61 -0.18979 0.13374 0.000001000.00000 146 D62 -0.06114 0.02625 0.000001000.00000 147 D63 -0.01366 -0.01688 0.000001000.00000 148 D64 0.06531 -0.01910 0.000001000.00000 149 D65 0.19111 -0.13071 0.000001000.00000 150 D66 0.00154 0.02587 0.000001000.00000 151 D67 0.08191 -0.02444 0.000001000.00000 152 D68 0.20771 -0.13605 0.000001000.00000 153 D69 0.01814 0.02053 0.000001000.00000 154 D70 -0.04196 0.03536 0.000001000.00000 155 D71 0.00687 0.01908 0.000001000.00000 156 D72 -0.01652 0.02672 0.000001000.00000 157 D73 -0.13934 0.11945 0.000001000.00000 158 D74 -0.09050 0.10317 0.000001000.00000 159 D75 -0.11389 0.11081 0.000001000.00000 160 D76 0.04313 -0.03286 0.000001000.00000 161 D77 0.09196 -0.04915 0.000001000.00000 162 D78 0.06857 -0.04150 0.000001000.00000 163 D79 0.05653 -0.05403 0.000001000.00000 164 D80 0.02805 -0.03916 0.000001000.00000 165 D81 0.03293 -0.04702 0.000001000.00000 166 D82 0.13604 -0.11645 0.000001000.00000 167 D83 0.10756 -0.10158 0.000001000.00000 168 D84 0.11244 -0.10944 0.000001000.00000 169 D85 0.06599 -0.04488 0.000001000.00000 170 D86 0.03751 -0.03001 0.000001000.00000 171 D87 0.04239 -0.03787 0.000001000.00000 172 D88 -0.03414 0.01795 0.000001000.00000 173 D89 -0.06262 0.03282 0.000001000.00000 174 D90 -0.05774 0.02496 0.000001000.00000 175 D91 -0.02553 0.00484 0.000001000.00000 176 D92 -0.02596 -0.00829 0.000001000.00000 177 D93 -0.00172 0.00302 0.000001000.00000 178 D94 -0.01710 -0.00496 0.000001000.00000 179 D95 -0.07552 0.01606 0.000001000.00000 180 D96 -0.06726 0.00572 0.000001000.00000 181 D97 0.00610 -0.03233 0.000001000.00000 182 D98 -0.05231 -0.01131 0.000001000.00000 183 D99 -0.04406 -0.02165 0.000001000.00000 184 D100 0.00115 -0.01690 0.000001000.00000 185 D101 -0.05726 0.00412 0.000001000.00000 186 D102 -0.04901 -0.00622 0.000001000.00000 187 D103 0.07771 -0.03971 0.000001000.00000 188 D104 0.04922 -0.00963 0.000001000.00000 189 D105 0.06628 -0.02513 0.000001000.00000 RFO step: Lambda0=2.713724693D-08 Lambda=-6.39724244D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072291 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64178 -0.00004 0.00000 -0.00022 -0.00022 2.64157 R2 2.79561 0.00000 0.00000 0.00010 0.00010 2.79571 R3 4.32895 0.00003 0.00000 -0.00049 -0.00049 4.32846 R4 2.04110 0.00000 0.00000 0.00002 0.00002 2.04112 R5 2.79569 0.00002 0.00000 0.00000 0.00000 2.79569 R6 4.32635 0.00001 0.00000 0.00271 0.00271 4.32906 R7 2.04113 -0.00002 0.00000 -0.00001 -0.00001 2.04112 R8 2.64586 0.00000 0.00000 0.00009 0.00009 2.64595 R9 2.27171 0.00001 0.00000 0.00001 0.00001 2.27172 R10 4.78258 0.00000 0.00000 -0.00173 -0.00173 4.78084 R11 2.64604 0.00001 0.00000 -0.00008 -0.00008 2.64597 R12 2.27172 0.00001 0.00000 0.00001 0.00001 2.27172 R13 2.65243 -0.00014 0.00000 -0.00034 -0.00034 2.65210 R14 2.62957 -0.00002 0.00000 -0.00029 -0.00029 2.62929 R15 2.05545 0.00000 0.00000 0.00001 0.00001 2.05546 R16 2.62904 0.00014 0.00000 0.00040 0.00040 2.62944 R17 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R18 2.86187 0.00003 0.00000 0.00017 0.00017 2.86204 R19 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R20 2.86216 -0.00001 0.00000 -0.00014 -0.00014 2.86202 R21 4.81483 0.00002 0.00000 0.00413 0.00413 4.81896 R22 2.05501 0.00000 0.00000 0.00000 0.00000 2.05500 R23 2.94468 0.00004 0.00000 0.00031 0.00031 2.94500 R24 2.06643 0.00001 0.00000 0.00004 0.00004 2.06647 R25 2.07479 0.00000 0.00000 0.00001 0.00001 2.07480 R26 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R27 2.07478 0.00000 0.00000 0.00001 0.00001 2.07480 A1 1.87248 0.00001 0.00000 0.00003 0.00003 1.87251 A2 1.86664 0.00000 0.00000 0.00036 0.00036 1.86700 A3 2.20598 -0.00001 0.00000 -0.00007 -0.00007 2.20591 A4 1.73321 0.00000 0.00000 -0.00005 -0.00005 1.73316 A5 2.08156 0.00000 0.00000 -0.00016 -0.00016 2.08140 A6 1.58796 0.00001 0.00000 0.00007 0.00007 1.58803 A7 1.87256 0.00000 0.00000 0.00001 0.00001 1.87257 A8 1.86717 0.00000 0.00000 -0.00044 -0.00044 1.86673 A9 2.20612 -0.00001 0.00000 -0.00038 -0.00038 2.20574 A10 1.73298 0.00000 0.00000 -0.00014 -0.00014 1.73284 A11 2.08129 0.00000 0.00000 0.00016 0.00016 2.08145 A12 1.58773 0.00001 0.00000 0.00092 0.00092 1.58865 A13 1.88592 0.00000 0.00000 0.00000 0.00000 1.88592 A14 2.27654 0.00001 0.00000 0.00014 0.00014 2.27668 A15 1.61499 0.00000 0.00000 0.00002 0.00002 1.61501 A16 2.12053 0.00000 0.00000 -0.00015 -0.00015 2.12039 A17 1.49106 0.00001 0.00000 -0.00086 -0.00086 1.49020 A18 1.57876 -0.00001 0.00000 0.00030 0.00030 1.57906 A19 1.89923 -0.00001 0.00000 -0.00007 -0.00007 1.89916 A20 1.88595 0.00000 0.00000 0.00000 0.00000 1.88595 A21 2.27671 -0.00001 0.00000 -0.00008 -0.00008 2.27663 A22 2.12032 0.00000 0.00000 0.00008 0.00008 2.12041 A23 2.06928 0.00005 0.00000 0.00031 0.00031 2.06959 A24 2.08834 -0.00003 0.00000 -0.00013 -0.00013 2.08821 A25 2.09763 -0.00002 0.00000 -0.00017 -0.00017 2.09746 A26 2.06966 -0.00003 0.00000 -0.00014 -0.00014 2.06952 A27 2.08821 0.00001 0.00000 0.00004 0.00004 2.08824 A28 2.09745 0.00002 0.00000 0.00006 0.00006 2.09751 A29 1.65416 0.00000 0.00000 0.00023 0.00023 1.65439 A30 1.73029 0.00001 0.00000 0.00052 0.00052 1.73080 A31 1.71646 0.00001 0.00000 0.00017 0.00017 1.71664 A32 2.08293 0.00000 0.00000 -0.00028 -0.00028 2.08265 A33 2.08824 0.00001 0.00000 -0.00005 -0.00005 2.08819 A34 2.02660 -0.00001 0.00000 -0.00007 -0.00007 2.02652 A35 1.65456 0.00000 0.00000 -0.00039 -0.00039 1.65417 A36 1.73149 0.00000 0.00000 -0.00072 -0.00072 1.73077 A37 1.71675 0.00000 0.00000 -0.00019 -0.00019 1.71656 A38 2.08230 0.00001 0.00000 0.00045 0.00045 2.08275 A39 1.50596 0.00000 0.00000 -0.00045 -0.00045 1.50551 A40 2.08799 0.00000 0.00000 0.00026 0.00026 2.08825 A41 2.15940 0.00000 0.00000 -0.00108 -0.00108 2.15832 A42 2.02665 -0.00001 0.00000 -0.00015 -0.00015 2.02651 A43 1.43457 0.00000 0.00000 0.00032 0.00032 1.43489 A44 1.96959 0.00000 0.00000 0.00000 0.00000 1.96958 A45 1.93434 0.00000 0.00000 -0.00019 -0.00019 1.93415 A46 1.85772 -0.00001 0.00000 -0.00007 -0.00007 1.85765 A47 1.94876 0.00001 0.00000 0.00055 0.00055 1.94931 A48 1.90632 0.00000 0.00000 -0.00017 -0.00017 1.90615 A49 1.83999 0.00000 0.00000 -0.00015 -0.00015 1.83984 A50 1.96962 -0.00003 0.00000 -0.00007 -0.00008 1.96954 A51 1.93389 0.00001 0.00000 0.00022 0.00022 1.93411 A52 1.85798 0.00001 0.00000 -0.00029 -0.00029 1.85769 A53 1.94915 0.00001 0.00000 0.00012 0.00012 1.94927 A54 1.90624 0.00001 0.00000 -0.00005 -0.00005 1.90619 A55 1.83982 -0.00001 0.00000 0.00005 0.00005 1.83987 A56 1.11615 -0.00001 0.00000 -0.00051 -0.00051 1.11565 A57 1.85811 0.00000 0.00000 0.00116 0.00116 1.85926 D1 0.00000 0.00000 0.00000 0.00012 0.00012 0.00012 D2 -1.84614 0.00000 0.00000 0.00045 0.00045 -1.84569 D3 2.61651 -0.00001 0.00000 -0.00022 -0.00022 2.61629 D4 1.84615 0.00000 0.00000 0.00022 0.00022 1.84637 D5 0.00001 0.00000 0.00000 0.00055 0.00055 0.00056 D6 -1.82052 -0.00001 0.00000 -0.00012 -0.00012 -1.82064 D7 -2.61671 0.00002 0.00000 0.00058 0.00058 -2.61614 D8 1.82033 0.00001 0.00000 0.00091 0.00091 1.82124 D9 -0.00020 0.00000 0.00000 0.00024 0.00024 0.00004 D10 0.07433 0.00000 0.00000 0.00004 0.00004 0.07437 D11 -3.08901 0.00001 0.00000 0.00024 0.00024 -3.08878 D12 -1.86516 0.00000 0.00000 -0.00034 -0.00034 -1.86551 D13 1.25468 0.00001 0.00000 -0.00014 -0.00014 1.25454 D14 2.73524 -0.00001 0.00000 -0.00036 -0.00036 2.73488 D15 -0.42810 -0.00001 0.00000 -0.00016 -0.00016 -0.42826 D16 1.01531 -0.00002 0.00000 -0.00052 -0.00052 1.01479 D17 -1.09242 -0.00002 0.00000 -0.00039 -0.00039 -1.09281 D18 3.12590 -0.00001 0.00000 -0.00049 -0.00049 3.12541 D19 2.95943 -0.00001 0.00000 -0.00041 -0.00041 2.95902 D20 0.85169 -0.00001 0.00000 -0.00028 -0.00028 0.85142 D21 -1.21317 0.00000 0.00000 -0.00038 -0.00038 -1.21355 D22 -1.23138 -0.00001 0.00000 -0.00057 -0.00057 -1.23195 D23 2.94407 -0.00001 0.00000 -0.00043 -0.00043 2.94363 D24 0.87920 0.00000 0.00000 -0.00053 -0.00053 0.87867 D25 -0.07433 -0.00001 0.00000 -0.00023 -0.00023 -0.07456 D26 3.08857 0.00000 0.00000 0.00025 0.00025 3.08882 D27 -1.57563 -0.00002 0.00000 0.00067 0.00067 -1.57497 D28 1.86567 0.00000 0.00000 -0.00076 -0.00076 1.86491 D29 -1.25461 0.00000 0.00000 -0.00028 -0.00028 -1.25489 D30 -2.73519 0.00001 0.00000 0.00027 0.00027 -2.73492 D31 0.42771 0.00002 0.00000 0.00075 0.00075 0.42846 D32 2.04669 0.00000 0.00000 0.00117 0.00117 2.04786 D33 -1.01538 0.00001 0.00000 -0.00043 -0.00043 -1.01581 D34 1.09204 0.00001 0.00000 -0.00019 -0.00019 1.09185 D35 -3.12585 0.00000 0.00000 -0.00057 -0.00057 -3.12642 D36 -2.95965 0.00000 0.00000 -0.00025 -0.00025 -2.95990 D37 -0.85223 0.00001 0.00000 -0.00002 -0.00002 -0.85225 D38 1.21307 0.00000 0.00000 -0.00040 -0.00040 1.21267 D39 1.23151 0.00000 0.00000 -0.00058 -0.00058 1.23093 D40 -2.94426 0.00001 0.00000 -0.00034 -0.00034 -2.94461 D41 -0.87896 -0.00001 0.00000 -0.00073 -0.00073 -0.87969 D42 1.95562 0.00001 0.00000 0.00006 0.00006 1.95567 D43 -1.76663 -0.00001 0.00000 -0.00039 -0.00039 -1.76701 D44 0.12214 0.00001 0.00000 0.00025 0.00025 0.12239 D45 -3.03848 0.00000 0.00000 -0.00017 -0.00017 -3.03865 D46 1.71351 0.00001 0.00000 -0.00001 -0.00001 1.71350 D47 0.09985 0.00001 0.00000 -0.00037 -0.00037 0.09948 D48 -1.78371 0.00001 0.00000 -0.00035 -0.00035 -1.78406 D49 2.37772 0.00002 0.00000 -0.00021 -0.00021 2.37751 D50 -0.12214 -0.00001 0.00000 -0.00017 -0.00017 -0.12232 D51 3.03886 -0.00001 0.00000 -0.00035 -0.00035 3.03851 D52 0.00008 0.00000 0.00000 0.00005 0.00005 0.00013 D53 -2.89063 0.00000 0.00000 0.00026 0.00026 -2.89038 D54 2.89053 0.00000 0.00000 0.00005 0.00005 2.89059 D55 -0.00018 0.00000 0.00000 0.00026 0.00026 0.00008 D56 1.18228 0.00000 0.00000 -0.00023 -0.00023 1.18205 D57 -0.62189 -0.00001 0.00000 0.00074 0.00074 -0.62115 D58 1.59439 -0.00001 0.00000 -0.00069 -0.00069 1.59370 D59 2.97046 0.00000 0.00000 -0.00063 -0.00063 2.96983 D60 -1.70680 0.00000 0.00000 -0.00023 -0.00023 -1.70703 D61 2.77222 0.00000 0.00000 0.00073 0.00073 2.77295 D62 -1.29469 0.00000 0.00000 -0.00070 -0.00070 -1.29538 D63 0.08138 0.00000 0.00000 -0.00064 -0.00064 0.08074 D64 -1.18178 0.00001 0.00000 -0.00036 -0.00036 -1.18215 D65 0.62088 0.00001 0.00000 0.00032 0.00032 0.62120 D66 -2.96943 0.00000 0.00000 -0.00069 -0.00069 -2.97013 D67 1.70756 0.00000 0.00000 -0.00057 -0.00057 1.70699 D68 -2.77296 0.00000 0.00000 0.00011 0.00011 -2.77285 D69 -0.08009 -0.00001 0.00000 -0.00090 -0.00090 -0.08099 D70 1.17245 -0.00001 0.00000 -0.00109 -0.00109 1.17136 D71 -1.02805 -0.00001 0.00000 -0.00137 -0.00137 -1.02943 D72 -3.01987 -0.00001 0.00000 -0.00139 -0.00139 -3.02125 D73 -0.58663 0.00000 0.00000 -0.00160 -0.00160 -0.58823 D74 -2.78714 -0.00001 0.00000 -0.00188 -0.00188 -2.78902 D75 1.50423 0.00000 0.00000 -0.00189 -0.00189 1.50234 D76 2.98828 0.00001 0.00000 -0.00063 -0.00063 2.98765 D77 0.78778 0.00000 0.00000 -0.00091 -0.00091 0.78686 D78 -1.20404 0.00001 0.00000 -0.00093 -0.00093 -1.20496 D79 -1.17049 -0.00001 0.00000 -0.00131 -0.00131 -1.17180 D80 1.02983 0.00000 0.00000 -0.00073 -0.00073 1.02910 D81 3.02192 0.00000 0.00000 -0.00105 -0.00105 3.02087 D82 0.58962 0.00000 0.00000 -0.00207 -0.00208 0.58754 D83 2.78994 0.00001 0.00000 -0.00150 -0.00150 2.78844 D84 -1.50116 0.00000 0.00000 -0.00181 -0.00181 -1.50297 D85 -1.27057 -0.00001 0.00000 -0.00098 -0.00098 -1.27155 D86 0.92975 0.00000 0.00000 -0.00040 -0.00040 0.92935 D87 2.92184 0.00000 0.00000 -0.00072 -0.00072 2.92112 D88 -2.98733 0.00000 0.00000 -0.00066 -0.00066 -2.98799 D89 -0.78701 0.00001 0.00000 -0.00008 -0.00008 -0.78709 D90 1.20508 0.00000 0.00000 -0.00040 -0.00040 1.20468 D91 -1.91405 0.00000 0.00000 -0.00040 -0.00040 -1.91445 D92 0.23484 0.00001 0.00000 -0.00056 -0.00056 0.23428 D93 2.26430 -0.00001 0.00000 -0.00071 -0.00071 2.26359 D94 -0.00189 0.00001 0.00000 0.00236 0.00236 0.00048 D95 2.19041 0.00001 0.00000 0.00270 0.00270 2.19311 D96 -2.06473 0.00002 0.00000 0.00280 0.00280 -2.06193 D97 -2.19446 0.00000 0.00000 0.00218 0.00218 -2.19227 D98 -0.00216 0.00001 0.00000 0.00252 0.00252 0.00037 D99 2.02589 0.00001 0.00000 0.00263 0.00263 2.02851 D100 2.06066 0.00000 0.00000 0.00215 0.00215 2.06281 D101 -2.03022 0.00000 0.00000 0.00249 0.00249 -2.02773 D102 -0.00218 0.00000 0.00000 0.00259 0.00259 0.00041 D103 -0.77902 -0.00001 0.00000 -0.00011 -0.00011 -0.77913 D104 1.43286 0.00000 0.00000 0.00016 0.00016 1.43302 D105 -2.78224 0.00000 0.00000 0.00015 0.00015 -2.78208 Item Value Threshold Converged? Maximum Force 0.000144 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.004169 0.000060 NO RMS Displacement 0.000723 0.000040 NO Predicted change in Energy=-3.062931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626948 0.782886 0.176684 2 6 0 -1.626837 -0.100264 0.594141 3 6 0 -0.956156 -1.327377 1.076889 4 8 0 0.418126 -1.189981 0.846747 5 6 0 0.672734 0.111226 0.396687 6 8 0 -1.413880 -2.324217 1.568771 7 8 0 1.794550 0.509472 0.229114 8 6 0 -2.987810 0.307660 -1.792501 9 6 0 -1.984329 1.194920 -2.211317 10 6 0 -0.656199 0.791644 -2.113632 11 6 0 -2.611526 -0.937019 -1.297463 12 6 0 -1.415225 -1.644200 -1.899555 13 6 0 -0.301026 -0.659023 -2.365040 14 1 0 -0.674232 1.861715 0.200024 15 1 0 -2.590818 0.169044 1.000172 16 1 0 -3.353694 -1.573207 -0.820993 17 1 0 -3.999902 0.674611 -1.637235 18 1 0 -2.226989 2.242165 -2.377098 19 1 0 0.139036 1.514693 -2.279070 20 1 0 0.667246 -0.904767 -1.920230 21 1 0 -0.158530 -0.760659 -3.448934 22 1 0 -1.024832 -2.400602 -1.213076 23 1 0 -1.789137 -2.203013 -2.767530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397856 0.000000 3 C 2.317748 1.479414 0.000000 4 O 2.330959 2.330915 1.400176 0.000000 5 C 1.479427 2.317703 2.277177 1.400186 0.000000 6 O 3.494461 2.437462 1.202144 2.272456 3.414546 7 O 2.437449 3.494412 3.414545 2.272478 1.202144 8 C 3.110820 2.777537 3.877417 4.561684 4.269745 9 C 2.777553 3.110610 4.269826 4.561939 3.877636 10 C 2.290520 3.011590 3.841828 3.720867 2.920742 11 C 3.011600 2.290838 2.920646 3.720271 3.841267 12 C 3.289817 2.940585 3.028256 3.333116 3.565645 13 C 2.940356 3.290402 3.566899 3.333867 3.027975 14 H 1.080116 2.216336 3.319439 3.305199 2.217477 15 H 2.216240 1.080115 2.217495 3.305183 3.319384 16 H 3.739208 2.674734 3.067666 4.141840 4.531245 17 H 3.831298 3.348270 4.542996 5.400541 5.127161 18 H 3.348348 3.830852 5.127053 5.400874 4.543477 19 H 2.674510 3.739216 4.532026 4.142931 3.068261 20 H 2.986664 3.497443 3.434640 2.792770 2.529897 21 H 3.968256 4.351839 4.630382 4.355424 4.029887 22 H 3.496333 2.986637 2.529914 2.791164 3.432543 23 H 4.351399 3.968467 4.029907 4.354450 4.629124 6 7 8 9 10 6 O 0.000000 7 O 4.485365 0.000000 8 C 4.549966 5.196020 0.000000 9 C 5.196037 4.550326 1.403428 0.000000 10 C 4.882905 3.402095 2.402868 1.391439 0.000000 11 C 3.402054 4.882241 1.391359 2.402846 2.734541 12 C 3.534361 4.412730 2.508833 2.912332 2.560329 13 C 4.414316 3.533618 2.912231 2.508833 1.514526 14 H 4.465711 2.815012 3.426060 2.824098 2.549192 15 H 2.815110 4.465633 2.824154 3.425480 3.718354 16 H 3.168259 5.651963 2.148339 3.386841 3.813124 17 H 5.094994 6.089845 1.087700 2.159359 3.379498 18 H 6.089572 5.095816 2.159378 1.087700 2.154254 19 H 5.652845 3.168939 3.386863 2.148377 1.087460 20 H 4.303377 2.809015 3.853016 3.394741 2.160260 21 H 5.403515 4.353825 3.448173 2.947800 2.107214 22 H 2.809958 4.300855 3.394658 3.852908 3.337263 23 H 4.354195 5.401876 2.948047 3.448684 3.267890 11 12 13 14 15 11 C 0.000000 12 C 1.514515 0.000000 13 C 2.560355 1.558425 0.000000 14 H 3.718667 4.153161 3.615655 0.000000 15 H 2.550085 3.616393 4.153734 2.679304 0.000000 16 H 1.087461 2.219459 3.540988 4.474447 2.633260 17 H 2.154155 3.482277 3.998746 3.980555 3.032661 18 H 3.379452 3.998856 3.482295 3.032714 3.979468 19 H 3.813140 3.540955 2.219479 2.632059 4.473959 20 H 3.337548 2.209949 1.093525 3.734764 4.505198 21 H 3.267586 2.181857 1.097934 4.523018 5.155087 22 H 2.160277 1.093529 2.209981 4.504122 3.735487 23 H 2.107169 1.097936 2.181829 5.154746 4.523818 16 17 18 19 20 16 H 0.000000 17 H 2.477201 0.000000 18 H 4.271767 2.479486 0.000000 19 H 4.884698 4.271827 2.477277 0.000000 20 H 4.221741 4.935261 4.299827 2.502310 0.000000 21 H 4.216086 4.483123 3.800567 2.575724 1.743448 22 H 2.502381 4.299755 4.935122 4.221429 2.366584 23 H 2.575558 3.800759 4.483722 4.216371 2.904682 21 22 23 21 H 0.000000 22 H 2.904988 0.000000 23 H 2.281135 1.743425 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413756 -0.698802 -1.113332 2 6 0 0.414140 0.699054 -1.113206 3 6 0 1.486721 1.138382 -0.193845 4 8 0 2.036019 -0.000383 0.407800 5 6 0 1.486020 -1.138795 -0.193897 6 8 0 1.877592 2.242350 0.077494 7 8 0 1.876300 -2.243014 0.077270 8 6 0 -2.332633 0.702806 -0.700967 9 6 0 -2.333148 -0.700623 -0.701853 10 6 0 -1.411004 -1.367002 0.099202 11 6 0 -1.409981 1.367537 0.100735 12 6 0 -1.034485 0.778577 1.444567 13 6 0 -1.035427 -0.779848 1.443814 14 1 0 0.126338 -1.339449 -1.934071 15 1 0 0.127007 1.339856 -1.933923 16 1 0 -1.283311 2.442616 -0.002865 17 1 0 -2.869644 1.241507 -1.478469 18 1 0 -2.870483 -1.237977 -1.480064 19 1 0 -1.285296 -2.442081 -0.005541 20 1 0 -0.081019 -1.184651 1.791718 21 1 0 -1.784411 -1.141116 2.160729 22 1 0 -0.079474 1.181932 1.792508 23 1 0 -1.782747 1.140017 2.162152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958532 0.8576381 0.6606213 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1638184814 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000038 0.000167 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310942 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012255 0.000006762 -0.000007623 2 6 0.000000058 0.000003400 0.000017228 3 6 -0.000003070 -0.000016698 -0.000023986 4 8 0.000001210 0.000015804 -0.000000200 5 6 0.000011872 -0.000002253 0.000000008 6 8 -0.000001090 0.000005141 0.000005590 7 8 -0.000002116 -0.000003823 -0.000002125 8 6 -0.000034098 0.000012935 0.000007331 9 6 0.000060297 -0.000000140 -0.000009875 10 6 -0.000035699 0.000007158 -0.000018773 11 6 0.000004507 -0.000026094 0.000010621 12 6 0.000005660 0.000006863 -0.000013372 13 6 -0.000011354 -0.000007051 0.000002861 14 1 0.000006830 -0.000004104 0.000023190 15 1 -0.000004951 -0.000014555 0.000002527 16 1 -0.000005259 0.000002938 -0.000005188 17 1 -0.000001355 0.000001355 0.000004197 18 1 0.000000794 0.000001069 0.000000650 19 1 -0.000001477 0.000002654 -0.000000178 20 1 -0.000003533 0.000002446 0.000004145 21 1 -0.000003466 -0.000002815 0.000001293 22 1 0.000000928 0.000008049 0.000002023 23 1 0.000003056 0.000000960 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060297 RMS 0.000012647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034079 RMS 0.000005301 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 21 22 23 24 25 27 28 29 30 31 32 33 35 36 37 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02290 0.00066 0.00175 0.00600 0.00933 Eigenvalues --- 0.01019 0.01157 0.01286 0.01325 0.01517 Eigenvalues --- 0.01744 0.01922 0.02003 0.02140 0.02284 Eigenvalues --- 0.02890 0.03154 0.03359 0.03553 0.03905 Eigenvalues --- 0.04090 0.04562 0.04667 0.04854 0.04986 Eigenvalues --- 0.05471 0.05764 0.06479 0.08177 0.08334 Eigenvalues --- 0.09407 0.09857 0.10773 0.11147 0.11346 Eigenvalues --- 0.12461 0.13493 0.15938 0.16855 0.19043 Eigenvalues --- 0.20128 0.21783 0.22896 0.23653 0.25848 Eigenvalues --- 0.27469 0.30095 0.30329 0.31824 0.32769 Eigenvalues --- 0.33147 0.33553 0.33762 0.34399 0.35059 Eigenvalues --- 0.35303 0.35897 0.36197 0.36483 0.38457 Eigenvalues --- 0.41943 0.92668 0.937731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D14 1 0.55579 0.40434 0.21673 -0.18752 0.15619 D15 D8 D61 D68 D65 1 0.15529 -0.14479 0.13533 -0.13511 -0.13034 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06850 -0.07786 0.00001 -0.02290 2 R2 0.01399 -0.00843 0.00000 0.00066 3 R3 -0.28061 0.55579 0.00000 0.00175 4 R4 0.00572 -0.00621 0.00001 0.00600 5 R5 0.00767 0.02809 0.00000 0.00933 6 R6 -0.27779 0.40434 -0.00001 0.01019 7 R7 0.01138 -0.00662 -0.00001 0.01157 8 R8 0.00178 -0.01188 0.00000 0.01286 9 R9 -0.00119 0.00008 0.00000 0.01325 10 R10 0.25105 -0.04855 0.00000 0.01517 11 R11 0.00129 0.00504 0.00001 0.01744 12 R12 -0.00119 0.00092 -0.00001 0.01922 13 R13 -0.05180 0.11177 0.00001 0.02003 14 R14 0.06169 -0.07649 0.00000 0.02140 15 R15 -0.00049 0.00039 0.00000 0.02284 16 R16 0.05765 -0.09657 0.00000 0.02890 17 R17 -0.00049 -0.00085 0.00000 0.03154 18 R18 0.04823 -0.01515 -0.00001 0.03359 19 R19 0.00216 0.00090 -0.00001 0.03553 20 R20 0.02230 -0.01620 0.00000 0.03905 21 R21 0.03249 0.21673 0.00001 0.04090 22 R22 0.00216 0.00129 0.00000 0.04562 23 R23 0.00193 0.01236 0.00000 0.04667 24 R24 0.00500 -0.00390 0.00000 0.04854 25 R25 -0.00139 0.00033 0.00001 0.04986 26 R26 0.00064 0.00139 -0.00001 0.05471 27 R27 -0.00262 0.00129 0.00001 0.05764 28 A1 -0.00896 0.01367 0.00000 0.06479 29 A2 0.01515 -0.03785 0.00001 0.08177 30 A3 -0.06072 0.04629 0.00001 0.08334 31 A4 0.01635 -0.02303 0.00000 0.09407 32 A5 -0.01978 0.03268 0.00000 0.09857 33 A6 0.13022 -0.10796 0.00000 0.10773 34 A7 -0.01163 0.00427 0.00000 0.11147 35 A8 -0.01088 0.01569 0.00000 0.11346 36 A9 -0.05524 0.01833 0.00000 0.12461 37 A10 0.01574 -0.04532 0.00000 0.13493 38 A11 -0.02114 0.03727 0.00001 0.15938 39 A12 0.15225 -0.07999 -0.00001 0.16855 40 A13 0.00771 -0.00341 -0.00001 0.19043 41 A14 -0.00560 -0.00056 -0.00002 0.20128 42 A15 -0.01960 0.02944 0.00002 0.21783 43 A16 -0.00212 0.00395 0.00001 0.22896 44 A17 0.00366 0.01334 0.00000 0.23653 45 A18 0.01461 -0.03766 -0.00001 0.25848 46 A19 0.01135 -0.01208 0.00000 0.27469 47 A20 0.00331 0.00252 0.00000 0.30095 48 A21 -0.00303 0.00028 0.00000 0.30329 49 A22 -0.00029 -0.00281 0.00002 0.31824 50 A23 -0.01461 0.02214 0.00002 0.32769 51 A24 0.02652 -0.02104 0.00000 0.33147 52 A25 0.00682 -0.00338 -0.00003 0.33553 53 A26 -0.02090 0.01319 0.00000 0.33762 54 A27 0.01697 -0.01750 0.00000 0.34399 55 A28 0.00712 0.00381 0.00000 0.35059 56 A29 0.04594 -0.03755 0.00000 0.35303 57 A30 0.09316 -0.08146 0.00001 0.35897 58 A31 0.03320 -0.02517 0.00001 0.36197 59 A32 -0.04806 0.03533 0.00001 0.36483 60 A33 -0.01316 0.01509 -0.00001 0.38457 61 A34 -0.01394 0.01247 0.00002 0.41943 62 A35 0.01920 -0.02629 0.00000 0.92668 63 A36 0.11204 -0.06663 0.00000 0.93773 64 A37 0.02939 -0.04006 0.000001000.00000 65 A38 -0.03881 0.02568 0.000001000.00000 66 A39 0.01054 -0.02001 0.000001000.00000 67 A40 -0.01621 -0.00315 0.000001000.00000 68 A41 0.11297 -0.08749 0.000001000.00000 69 A42 -0.01472 0.03499 0.000001000.00000 70 A43 0.03292 -0.02654 0.000001000.00000 71 A44 -0.01294 0.02050 0.000001000.00000 72 A45 -0.00222 0.01089 0.000001000.00000 73 A46 0.01061 -0.01729 0.000001000.00000 74 A47 -0.01251 -0.00496 0.000001000.00000 75 A48 0.01967 -0.00776 0.000001000.00000 76 A49 0.00014 -0.00420 0.000001000.00000 77 A50 -0.02727 0.02135 0.000001000.00000 78 A51 -0.02348 0.00603 0.000001000.00000 79 A52 0.05001 -0.01472 0.000001000.00000 80 A53 -0.00669 -0.00310 0.000001000.00000 81 A54 0.00699 -0.01108 0.000001000.00000 82 A55 0.00641 -0.00111 0.000001000.00000 83 A56 -0.15044 0.10186 0.000001000.00000 84 A57 -0.08511 0.07651 0.000001000.00000 85 D1 -0.00238 0.00144 0.000001000.00000 86 D2 -0.01088 0.04417 0.000001000.00000 87 D3 -0.17800 0.12899 0.000001000.00000 88 D4 0.01856 -0.03439 0.000001000.00000 89 D5 0.01006 0.00835 0.000001000.00000 90 D6 -0.15706 0.09316 0.000001000.00000 91 D7 0.17525 -0.18752 0.000001000.00000 92 D8 0.16674 -0.14479 0.000001000.00000 93 D9 -0.00038 -0.05997 0.000001000.00000 94 D10 -0.00604 -0.02222 0.000001000.00000 95 D11 -0.00637 -0.02312 0.000001000.00000 96 D12 -0.02638 0.02407 0.000001000.00000 97 D13 -0.02670 0.02317 0.000001000.00000 98 D14 -0.18357 0.15619 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0.000001000.00000 122 D38 -0.00178 0.02515 0.000001000.00000 123 D39 -0.01925 -0.00825 0.000001000.00000 124 D40 -0.03306 -0.00089 0.000001000.00000 125 D41 -0.01229 0.00824 0.000001000.00000 126 D42 0.09062 -0.03822 0.000001000.00000 127 D43 -0.10292 0.09342 0.000001000.00000 128 D44 -0.01235 -0.03562 0.000001000.00000 129 D45 -0.01271 -0.03653 0.000001000.00000 130 D46 -0.03240 0.00000 0.000001000.00000 131 D47 -0.01078 -0.02706 0.000001000.00000 132 D48 -0.01998 -0.02183 0.000001000.00000 133 D49 -0.01640 -0.02864 0.000001000.00000 134 D50 0.01124 0.03586 0.000001000.00000 135 D51 0.01158 0.03663 0.000001000.00000 136 D52 -0.06539 0.00937 0.000001000.00000 137 D53 -0.08044 0.01099 0.000001000.00000 138 D54 0.01819 -0.00112 0.000001000.00000 139 D55 0.00314 0.00050 0.000001000.00000 140 D56 0.03087 0.03431 0.000001000.00000 141 D57 -0.10294 0.12220 0.000001000.00000 142 D58 0.02591 0.01318 0.000001000.00000 143 D59 0.07338 -0.02903 0.000001000.00000 144 D60 -0.05605 0.04744 0.000001000.00000 145 D61 -0.18987 0.13533 0.000001000.00000 146 D62 -0.06102 0.02631 0.000001000.00000 147 D63 -0.01354 -0.01590 0.000001000.00000 148 D64 0.06536 -0.02054 0.000001000.00000 149 D65 0.19105 -0.13034 0.000001000.00000 150 D66 0.00168 0.02829 0.000001000.00000 151 D67 0.08192 -0.02531 0.000001000.00000 152 D68 0.20761 -0.13511 0.000001000.00000 153 D69 0.01824 0.02352 0.000001000.00000 154 D70 -0.04182 0.02885 0.000001000.00000 155 D71 0.00707 0.01158 0.000001000.00000 156 D72 -0.01634 0.01798 0.000001000.00000 157 D73 -0.13907 0.11262 0.000001000.00000 158 D74 -0.09018 0.09534 0.000001000.00000 159 D75 -0.11359 0.10175 0.000001000.00000 160 D76 0.04319 -0.04095 0.000001000.00000 161 D77 0.09208 -0.05823 0.000001000.00000 162 D78 0.06867 -0.05182 0.000001000.00000 163 D79 0.05667 -0.05945 0.000001000.00000 164 D80 0.02814 -0.04144 0.000001000.00000 165 D81 0.03303 -0.05050 0.000001000.00000 166 D82 0.13632 -0.12364 0.000001000.00000 167 D83 0.10778 -0.10562 0.000001000.00000 168 D84 0.11268 -0.11469 0.000001000.00000 169 D85 0.06611 -0.04850 0.000001000.00000 170 D86 0.03757 -0.03048 0.000001000.00000 171 D87 0.04247 -0.03954 0.000001000.00000 172 D88 -0.03402 0.01288 0.000001000.00000 173 D89 -0.06256 0.03090 0.000001000.00000 174 D90 -0.05766 0.02184 0.000001000.00000 175 D91 -0.02543 0.00165 0.000001000.00000 176 D92 -0.02589 -0.01240 0.000001000.00000 177 D93 -0.00163 -0.00325 0.000001000.00000 178 D94 -0.01745 0.00483 0.000001000.00000 179 D95 -0.07593 0.02732 0.000001000.00000 180 D96 -0.06769 0.01735 0.000001000.00000 181 D97 0.00582 -0.02203 0.000001000.00000 182 D98 -0.05266 0.00046 0.000001000.00000 183 D99 -0.04442 -0.00951 0.000001000.00000 184 D100 0.00086 -0.00921 0.000001000.00000 185 D101 -0.05763 0.01328 0.000001000.00000 186 D102 -0.04939 0.00331 0.000001000.00000 187 D103 0.07774 -0.03417 0.000001000.00000 188 D104 0.04923 -0.00236 0.000001000.00000 189 D105 0.06629 -0.01683 0.000001000.00000 RFO step: Lambda0=8.161730517D-09 Lambda=-7.78571402D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056077 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64157 0.00002 0.00000 0.00007 0.00007 2.64164 R2 2.79571 0.00000 0.00000 -0.00002 -0.00002 2.79569 R3 4.32846 0.00002 0.00000 0.00015 0.00015 4.32860 R4 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R5 2.79569 -0.00001 0.00000 0.00005 0.00005 2.79573 R6 4.32906 0.00001 0.00000 -0.00046 -0.00046 4.32860 R7 2.04112 0.00000 0.00000 0.00000 0.00000 2.04112 R8 2.64595 0.00001 0.00000 0.00000 0.00000 2.64594 R9 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R10 4.78084 -0.00001 0.00000 -0.00048 -0.00048 4.78037 R11 2.64597 -0.00001 0.00000 -0.00002 -0.00002 2.64595 R12 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R13 2.65210 0.00003 0.00000 0.00001 0.00001 2.65211 R14 2.62929 0.00002 0.00000 0.00007 0.00007 2.62935 R15 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R16 2.62944 -0.00003 0.00000 -0.00004 -0.00004 2.62940 R17 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R18 2.86204 0.00000 0.00000 0.00001 0.00001 2.86205 R19 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R20 2.86202 0.00000 0.00000 0.00002 0.00002 2.86204 R21 4.81896 0.00000 0.00000 -0.00082 -0.00082 4.81814 R22 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R23 2.94500 -0.00002 0.00000 -0.00006 -0.00006 2.94494 R24 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R25 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 R26 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R27 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 A1 1.87251 0.00000 0.00000 0.00003 0.00003 1.87254 A2 1.86700 -0.00001 0.00000 -0.00017 -0.00017 1.86683 A3 2.20591 0.00000 0.00000 -0.00009 -0.00009 2.20582 A4 1.73316 0.00000 0.00000 -0.00022 -0.00022 1.73294 A5 2.08140 0.00000 0.00000 -0.00011 -0.00011 2.08129 A6 1.58803 0.00001 0.00000 0.00063 0.00063 1.58865 A7 1.87257 0.00000 0.00000 -0.00006 -0.00006 1.87251 A8 1.86673 0.00000 0.00000 0.00017 0.00017 1.86691 A9 2.20574 0.00000 0.00000 0.00011 0.00011 2.20585 A10 1.73284 0.00000 0.00000 0.00029 0.00029 1.73313 A11 2.08145 0.00000 0.00000 -0.00016 -0.00016 2.08129 A12 1.58865 0.00000 0.00000 -0.00022 -0.00022 1.58843 A13 1.88592 0.00000 0.00000 0.00002 0.00002 1.88594 A14 2.27668 0.00000 0.00000 -0.00003 -0.00003 2.27665 A15 1.61501 0.00000 0.00000 0.00000 0.00000 1.61501 A16 2.12039 0.00000 0.00000 0.00001 0.00001 2.12040 A17 1.49020 0.00000 0.00000 0.00106 0.00106 1.49126 A18 1.57906 0.00000 0.00000 -0.00069 -0.00069 1.57837 A19 1.89916 0.00001 0.00000 0.00002 0.00002 1.89918 A20 1.88595 -0.00001 0.00000 -0.00001 -0.00001 1.88594 A21 2.27663 0.00000 0.00000 0.00001 0.00001 2.27664 A22 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A23 2.06959 -0.00001 0.00000 -0.00003 -0.00003 2.06956 A24 2.08821 0.00001 0.00000 0.00002 0.00002 2.08823 A25 2.09746 0.00001 0.00000 0.00002 0.00003 2.09749 A26 2.06952 0.00001 0.00000 0.00001 0.00001 2.06953 A27 2.08824 0.00000 0.00000 0.00001 0.00001 2.08826 A28 2.09751 -0.00001 0.00000 -0.00002 -0.00002 2.09749 A29 1.65439 0.00001 0.00000 -0.00007 -0.00007 1.65432 A30 1.73080 -0.00001 0.00000 -0.00007 -0.00007 1.73074 A31 1.71664 0.00000 0.00000 0.00008 0.00008 1.71671 A32 2.08265 0.00000 0.00000 0.00006 0.00006 2.08271 A33 2.08819 0.00000 0.00000 -0.00001 -0.00001 2.08818 A34 2.02652 0.00000 0.00000 -0.00002 -0.00002 2.02650 A35 1.65417 0.00000 0.00000 0.00025 0.00025 1.65443 A36 1.73077 0.00000 0.00000 -0.00008 -0.00008 1.73070 A37 1.71656 0.00000 0.00000 0.00014 0.00014 1.71670 A38 2.08275 0.00000 0.00000 -0.00008 -0.00008 2.08268 A39 1.50551 0.00000 0.00000 0.00057 0.00057 1.50608 A40 2.08825 0.00000 0.00000 -0.00009 -0.00009 2.08816 A41 2.15832 0.00000 0.00000 -0.00008 -0.00008 2.15824 A42 2.02651 0.00000 0.00000 0.00003 0.00003 2.02654 A43 1.43489 0.00000 0.00000 -0.00023 -0.00023 1.43466 A44 1.96958 0.00000 0.00000 -0.00003 -0.00003 1.96955 A45 1.93415 0.00000 0.00000 -0.00007 -0.00007 1.93408 A46 1.85765 0.00000 0.00000 0.00008 0.00008 1.85773 A47 1.94931 0.00000 0.00000 -0.00005 -0.00005 1.94926 A48 1.90615 0.00000 0.00000 0.00003 0.00003 1.90618 A49 1.83984 0.00000 0.00000 0.00005 0.00005 1.83989 A50 1.96954 0.00001 0.00000 0.00004 0.00004 1.96958 A51 1.93411 0.00000 0.00000 -0.00003 -0.00003 1.93408 A52 1.85769 0.00000 0.00000 0.00003 0.00003 1.85773 A53 1.94927 0.00000 0.00000 -0.00003 -0.00003 1.94924 A54 1.90619 -0.00001 0.00000 0.00000 0.00000 1.90619 A55 1.83987 0.00000 0.00000 -0.00002 -0.00002 1.83986 A56 1.11565 0.00000 0.00000 0.00014 0.00014 1.11579 A57 1.85926 0.00000 0.00000 -0.00009 -0.00009 1.85917 D1 0.00012 0.00000 0.00000 -0.00022 -0.00022 -0.00011 D2 -1.84569 0.00000 0.00000 -0.00060 -0.00060 -1.84629 D3 2.61629 0.00000 0.00000 -0.00050 -0.00050 2.61579 D4 1.84637 0.00000 0.00000 -0.00053 -0.00053 1.84584 D5 0.00056 0.00000 0.00000 -0.00091 -0.00091 -0.00035 D6 -1.82064 0.00000 0.00000 -0.00081 -0.00081 -1.82145 D7 -2.61614 0.00001 0.00000 0.00012 0.00012 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0.00018 0.00018 0.08093 D64 -1.18215 0.00000 0.00000 0.00007 0.00007 -1.18207 D65 0.62120 0.00000 0.00000 -0.00003 -0.00003 0.62117 D66 -2.97013 0.00000 0.00000 0.00003 0.00003 -2.97010 D67 1.70699 0.00000 0.00000 0.00009 0.00009 1.70707 D68 -2.77285 0.00000 0.00000 -0.00002 -0.00002 -2.77287 D69 -0.08099 0.00000 0.00000 0.00004 0.00004 -0.08095 D70 1.17136 0.00000 0.00000 0.00040 0.00040 1.17176 D71 -1.02943 0.00000 0.00000 0.00043 0.00043 -1.02900 D72 -3.02125 0.00000 0.00000 0.00045 0.00045 -3.02081 D73 -0.58823 0.00000 0.00000 0.00050 0.00050 -0.58773 D74 -2.78902 0.00000 0.00000 0.00053 0.00053 -2.78849 D75 1.50234 0.00000 0.00000 0.00055 0.00055 1.50289 D76 2.98765 0.00000 0.00000 0.00044 0.00044 2.98809 D77 0.78686 0.00000 0.00000 0.00047 0.00047 0.78733 D78 -1.20496 0.00000 0.00000 0.00049 0.00049 -1.20447 D79 -1.17180 0.00000 0.00000 0.00032 0.00032 -1.17148 D80 1.02910 0.00000 0.00000 0.00018 0.00018 1.02928 D81 3.02087 0.00000 0.00000 0.00025 0.00025 3.02112 D82 0.58754 0.00000 0.00000 0.00055 0.00055 0.58810 D83 2.78844 0.00000 0.00000 0.00041 0.00041 2.78885 D84 -1.50297 0.00000 0.00000 0.00048 0.00048 -1.50249 D85 -1.27155 0.00000 0.00000 -0.00013 -0.00013 -1.27169 D86 0.92935 0.00000 0.00000 -0.00028 -0.00028 0.92907 D87 2.92112 0.00000 0.00000 -0.00020 -0.00020 2.92092 D88 -2.98799 0.00000 0.00000 0.00020 0.00020 -2.98779 D89 -0.78709 0.00000 0.00000 0.00006 0.00006 -0.78703 D90 1.20468 0.00000 0.00000 0.00013 0.00013 1.20482 D91 -1.91445 0.00000 0.00000 0.00075 0.00075 -1.91370 D92 0.23428 0.00000 0.00000 0.00105 0.00105 0.23533 D93 2.26359 0.00000 0.00000 0.00092 0.00092 2.26451 D94 0.00048 0.00000 0.00000 -0.00072 -0.00072 -0.00024 D95 2.19311 0.00000 0.00000 -0.00075 -0.00075 2.19236 D96 -2.06193 0.00000 0.00000 -0.00079 -0.00079 -2.06271 D97 -2.19227 0.00000 0.00000 -0.00056 -0.00056 -2.19283 D98 0.00037 0.00000 0.00000 -0.00059 -0.00059 -0.00023 D99 2.02851 0.00000 0.00000 -0.00063 -0.00063 2.02788 D100 2.06281 0.00000 0.00000 -0.00062 -0.00062 2.06220 D101 -2.02773 0.00000 0.00000 -0.00065 -0.00065 -2.02838 D102 0.00041 0.00000 0.00000 -0.00069 -0.00069 -0.00027 D103 -0.77913 0.00000 0.00000 -0.00066 -0.00066 -0.77979 D104 1.43302 0.00000 0.00000 -0.00079 -0.00079 1.43222 D105 -2.78208 0.00000 0.00000 -0.00075 -0.00075 -2.78284 Item Value Threshold Converged? Maximum Force 0.000034 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.002716 0.000060 NO RMS Displacement 0.000561 0.000040 NO Predicted change in Energy=-3.484601D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627190 0.783058 0.176758 2 6 0 -1.626720 -0.100658 0.594003 3 6 0 -0.955418 -1.327625 1.076333 4 8 0 0.418816 -1.189427 0.846404 5 6 0 0.672810 0.112035 0.396767 6 8 0 -1.412675 -2.324819 1.567930 7 8 0 1.794440 0.510909 0.229459 8 6 0 -2.987819 0.307997 -1.792556 9 6 0 -1.984092 1.194919 -2.211521 10 6 0 -0.656083 0.791367 -2.113642 11 6 0 -2.611829 -0.936756 -1.297380 12 6 0 -1.415783 -1.644284 -1.899601 13 6 0 -0.301137 -0.659439 -2.364609 14 1 0 -0.674968 1.861858 0.200563 15 1 0 -2.590727 0.168012 1.000393 16 1 0 -3.354260 -1.572724 -0.821026 17 1 0 -3.999819 0.675228 -1.637350 18 1 0 -2.226479 2.242181 -2.377594 19 1 0 0.139322 1.514210 -2.279181 20 1 0 0.666814 -0.905327 -1.919185 21 1 0 -0.158010 -0.761319 -3.448392 22 1 0 -1.025775 -2.400981 -1.213239 23 1 0 -1.789794 -2.202712 -2.767776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397893 0.000000 3 C 2.317747 1.479438 0.000000 4 O 2.330934 2.330953 1.400174 0.000000 5 C 1.479418 2.317753 2.277183 1.400175 0.000000 6 O 3.494460 2.437467 1.202143 2.272460 3.414547 7 O 2.437445 3.494459 3.414546 2.272467 1.202142 8 C 3.110699 2.777635 3.877685 4.561968 4.269865 9 C 2.777533 3.110820 4.269823 4.561796 3.877491 10 C 2.290597 3.011509 3.841311 3.720326 2.920548 11 C 3.011583 2.290595 2.920785 3.720815 3.841738 12 C 3.290157 2.940295 3.027935 3.333645 3.566537 13 C 2.940349 3.289800 3.565759 3.333140 3.028026 14 H 1.080120 2.216325 3.319402 3.305120 2.217404 15 H 2.216333 1.080114 2.217416 3.305103 3.319364 16 H 3.739277 2.674636 3.068304 4.142867 4.531968 17 H 3.831089 3.348513 4.543553 5.400955 5.127210 18 H 3.348354 3.831317 5.127253 5.400711 4.543179 19 H 2.674651 3.739235 4.531440 4.142107 3.067800 20 H 2.986314 3.496270 3.432652 2.791182 2.529564 21 H 3.968242 4.351383 4.629223 4.354455 4.029672 22 H 3.497008 2.986426 2.529660 2.792281 3.434030 23 H 4.351638 3.968221 4.029781 4.355113 4.629990 6 7 8 9 10 6 O 0.000000 7 O 4.485359 0.000000 8 C 4.550349 5.196126 0.000000 9 C 5.196088 4.550117 1.403435 0.000000 10 C 4.882317 3.402035 2.402861 1.391418 0.000000 11 C 3.402160 4.882846 1.391394 2.402862 2.734527 12 C 3.533682 4.413988 2.508816 2.912275 2.560343 13 C 4.412921 3.534169 2.912291 2.508868 1.514533 14 H 4.465666 2.814937 3.425827 2.824316 2.549872 15 H 2.814981 4.465603 2.824508 3.426213 3.718687 16 H 3.168993 5.652801 2.148316 3.386840 3.813128 17 H 5.095824 6.089780 1.087700 2.159377 3.379485 18 H 6.089904 5.095274 2.159393 1.087699 2.154223 19 H 5.652176 3.168486 3.386851 2.148351 1.087461 20 H 4.301070 2.809615 3.852861 3.394672 2.160241 21 H 5.402056 4.353989 3.448630 2.948100 2.107242 22 H 2.808985 4.302801 3.394671 3.852978 3.337437 23 H 4.353789 5.403138 2.947877 3.448343 3.267676 11 12 13 14 15 11 C 0.000000 12 C 1.514527 0.000000 13 C 2.560308 1.558393 0.000000 14 H 3.718535 4.153616 3.616185 0.000000 15 H 2.549650 3.615920 4.153328 2.679361 0.000000 16 H 1.087461 2.219491 3.540946 4.474216 2.632624 17 H 2.154202 3.482263 3.998811 3.980032 3.033232 18 H 3.379497 3.998790 3.482314 3.032940 3.980659 19 H 3.813134 3.540977 2.219471 2.633069 4.474485 20 H 3.337234 2.209899 1.093523 3.735107 4.504172 21 H 3.267853 2.181829 1.097931 4.523624 5.154945 22 H 2.160232 1.093521 2.209914 4.504853 3.734832 23 H 2.107238 1.097932 2.181819 5.155056 4.523375 16 17 18 19 20 16 H 0.000000 17 H 2.477179 0.000000 18 H 4.271802 2.479524 0.000000 19 H 4.884720 4.271806 2.477224 0.000000 20 H 4.221423 4.935084 4.299778 2.502399 0.000000 21 H 4.216331 4.483641 3.800814 2.575556 1.743430 22 H 2.502336 4.299753 4.935217 4.221658 2.366473 23 H 2.575709 3.800607 4.483303 4.216126 2.904865 21 22 23 21 H 0.000000 22 H 2.904723 0.000000 23 H 2.281134 1.743452 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413993 -0.699056 -1.113156 2 6 0 0.413763 0.698837 -1.113315 3 6 0 1.486120 1.138748 -0.193932 4 8 0 2.036028 0.000300 0.407751 5 6 0 1.486569 -1.138435 -0.193806 6 8 0 1.876504 2.242929 0.077236 7 8 0 1.877433 -2.242430 0.077422 8 6 0 -2.333185 0.700968 -0.701574 9 6 0 -2.332798 -0.702468 -0.701063 10 6 0 -1.410078 -1.367453 0.100452 11 6 0 -1.410907 1.367073 0.099478 12 6 0 -1.035165 0.779617 1.443913 13 6 0 -1.034511 -0.778776 1.444408 14 1 0 0.126996 -1.339922 -1.933877 15 1 0 0.126660 1.339439 -1.934198 16 1 0 -1.285148 2.442166 -0.005079 17 1 0 -2.870609 1.238567 -1.479555 18 1 0 -2.869947 -1.240957 -1.478616 19 1 0 -1.283697 -2.442553 -0.003280 20 1 0 -0.079514 -1.182294 1.792184 21 1 0 -1.782752 -1.140240 2.161995 22 1 0 -0.080597 1.184180 1.791645 23 1 0 -1.783910 1.140894 2.161071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958808 0.8576418 0.6606158 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1665127944 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000258 -0.000018 -0.000232 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310959 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002871 0.000001151 0.000001747 2 6 0.000001665 -0.000008592 0.000003810 3 6 -0.000000216 -0.000000950 -0.000005627 4 8 0.000000038 -0.000000053 -0.000002109 5 6 0.000004144 -0.000004324 -0.000002473 6 8 -0.000000200 0.000000738 -0.000000339 7 8 0.000000340 -0.000002232 -0.000001502 8 6 -0.000012200 0.000005574 0.000005399 9 6 0.000017408 0.000002186 0.000000246 10 6 -0.000008507 0.000002341 -0.000003373 11 6 0.000001631 -0.000008145 0.000000202 12 6 -0.000000609 0.000004637 -0.000003862 13 6 -0.000001787 -0.000000019 0.000001727 14 1 0.000002298 -0.000000372 -0.000000836 15 1 -0.000001254 0.000001083 0.000003693 16 1 0.000000712 -0.000000458 0.000000120 17 1 -0.000000864 0.000001107 0.000002324 18 1 0.000000061 0.000001513 0.000002486 19 1 -0.000001084 0.000002072 0.000002510 20 1 -0.000000138 0.000000192 -0.000002078 21 1 -0.000003743 0.000000897 -0.000000738 22 1 0.000000356 0.000000419 -0.000000819 23 1 -0.000000922 0.000001235 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017408 RMS 0.000003775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009239 RMS 0.000001433 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 21 22 23 24 25 27 28 29 30 31 32 33 35 36 37 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02328 0.00115 0.00185 0.00417 0.00935 Eigenvalues --- 0.01015 0.01153 0.01282 0.01325 0.01512 Eigenvalues --- 0.01605 0.01912 0.01991 0.02092 0.02280 Eigenvalues --- 0.02876 0.03170 0.03355 0.03526 0.03897 Eigenvalues --- 0.04086 0.04505 0.04652 0.04850 0.04981 Eigenvalues --- 0.05411 0.05666 0.06460 0.08170 0.08315 Eigenvalues --- 0.09408 0.09839 0.10772 0.11151 0.11357 Eigenvalues --- 0.12415 0.13492 0.15949 0.16853 0.19059 Eigenvalues --- 0.20187 0.21807 0.22903 0.23660 0.25854 Eigenvalues --- 0.27502 0.30102 0.30324 0.31838 0.32810 Eigenvalues --- 0.33146 0.33638 0.33767 0.34388 0.35059 Eigenvalues --- 0.35303 0.35892 0.36204 0.36450 0.38489 Eigenvalues --- 0.41973 0.92669 0.937741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D14 1 0.53569 0.43002 0.23254 -0.18099 0.15044 D15 D8 D61 D68 D3 1 0.14891 -0.14060 0.13732 -0.13559 0.13016 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06849 -0.07908 0.00000 -0.02328 2 R2 0.01399 -0.00675 0.00000 0.00115 3 R3 -0.28066 0.53569 0.00000 0.00185 4 R4 0.00572 -0.00588 0.00000 0.00417 5 R5 0.00766 0.02737 0.00000 0.00935 6 R6 -0.27774 0.43002 0.00000 0.01015 7 R7 0.01137 -0.00693 0.00000 0.01153 8 R8 0.00178 -0.00987 0.00000 0.01282 9 R9 -0.00119 0.00001 0.00000 0.01325 10 R10 0.25111 -0.02452 0.00000 0.01512 11 R11 0.00128 0.00383 0.00000 0.01605 12 R12 -0.00119 0.00085 0.00000 0.01912 13 R13 -0.05180 0.11210 0.00000 0.01991 14 R14 0.06169 -0.07745 0.00000 0.02092 15 R15 -0.00049 0.00045 0.00000 0.02280 16 R16 0.05764 -0.09631 0.00000 0.02876 17 R17 -0.00049 -0.00086 0.00000 0.03170 18 R18 0.04824 -0.01459 0.00000 0.03355 19 R19 0.00216 0.00092 0.00000 0.03526 20 R20 0.02229 -0.01581 0.00000 0.03897 21 R21 0.03258 0.23254 0.00000 0.04086 22 R22 0.00216 0.00121 0.00000 0.04505 23 R23 0.00194 0.01310 0.00000 0.04652 24 R24 0.00502 -0.00375 0.00000 0.04850 25 R25 -0.00139 0.00066 0.00000 0.04981 26 R26 0.00064 0.00120 0.00000 0.05411 27 R27 -0.00262 0.00095 0.00000 0.05666 28 A1 -0.00896 0.01243 0.00000 0.06460 29 A2 0.01518 -0.03416 0.00000 0.08170 30 A3 -0.06075 0.04470 0.00000 0.08315 31 A4 0.01637 -0.02112 0.00000 0.09408 32 A5 -0.01980 0.03080 0.00000 0.09839 33 A6 0.13016 -0.10465 0.00000 0.10772 34 A7 -0.01164 0.00615 0.00000 0.11151 35 A8 -0.01090 0.01241 0.00000 0.11357 36 A9 -0.05528 0.02078 0.00000 0.12415 37 A10 0.01572 -0.04272 0.00000 0.13492 38 A11 -0.02112 0.03556 0.00000 0.15949 39 A12 0.15227 -0.08397 0.00000 0.16853 40 A13 0.00772 -0.00461 0.00000 0.19059 41 A14 -0.00560 0.00041 0.00000 0.20187 42 A15 -0.01962 0.02704 0.00000 0.21807 43 A16 -0.00213 0.00422 0.00000 0.22903 44 A17 0.00352 0.01713 0.00000 0.23660 45 A18 0.01471 -0.03721 0.00000 0.25854 46 A19 0.01134 -0.01198 0.00000 0.27502 47 A20 0.00331 0.00289 0.00000 0.30102 48 A21 -0.00303 -0.00092 0.00000 0.30324 49 A22 -0.00029 -0.00200 0.00001 0.31838 50 A23 -0.01460 0.02317 0.00001 0.32810 51 A24 0.02651 -0.02094 0.00000 0.33146 52 A25 0.00681 -0.00381 0.00001 0.33638 53 A26 -0.02091 0.01303 0.00000 0.33767 54 A27 0.01698 -0.01776 0.00000 0.34388 55 A28 0.00713 0.00341 0.00000 0.35059 56 A29 0.04594 -0.03283 0.00000 0.35303 57 A30 0.09317 -0.07961 0.00000 0.35892 58 A31 0.03319 -0.02686 0.00000 0.36204 59 A32 -0.04806 0.03462 0.00000 0.36450 60 A33 -0.01315 0.01449 0.00000 0.38489 61 A34 -0.01394 0.01162 0.00001 0.41973 62 A35 0.01918 -0.03014 0.00000 0.92669 63 A36 0.11204 -0.07162 0.00000 0.93774 64 A37 0.02939 -0.03696 0.000001000.00000 65 A38 -0.03883 0.02622 0.000001000.00000 66 A39 0.01045 -0.02170 0.000001000.00000 67 A40 -0.01622 -0.00245 0.000001000.00000 68 A41 0.11299 -0.09418 0.000001000.00000 69 A42 -0.01473 0.03631 0.000001000.00000 70 A43 0.03296 -0.02353 0.000001000.00000 71 A44 -0.01294 0.02067 0.000001000.00000 72 A45 -0.00223 0.01255 0.000001000.00000 73 A46 0.01061 -0.01779 0.000001000.00000 74 A47 -0.01248 -0.00536 0.000001000.00000 75 A48 0.01966 -0.00818 0.000001000.00000 76 A49 0.00013 -0.00481 0.000001000.00000 77 A50 -0.02727 0.02153 0.000001000.00000 78 A51 -0.02348 0.00561 0.000001000.00000 79 A52 0.05000 -0.01419 0.000001000.00000 80 A53 -0.00668 -0.00394 0.000001000.00000 81 A54 0.00699 -0.01097 0.000001000.00000 82 A55 0.00642 -0.00056 0.000001000.00000 83 A56 -0.15046 0.10743 0.000001000.00000 84 A57 -0.08508 0.07346 0.000001000.00000 85 D1 -0.00235 -0.00191 0.000001000.00000 86 D2 -0.01082 0.03848 0.000001000.00000 87 D3 -0.17795 0.13016 0.000001000.00000 88 D4 0.01863 -0.03458 0.000001000.00000 89 D5 0.01015 0.00581 0.000001000.00000 90 D6 -0.15697 0.09749 0.000001000.00000 91 D7 0.17523 -0.18099 0.000001000.00000 92 D8 0.16675 -0.14060 0.000001000.00000 93 D9 -0.00037 -0.04893 0.000001000.00000 94 D10 -0.00607 -0.01901 0.000001000.00000 95 D11 -0.00639 -0.02054 0.000001000.00000 96 D12 -0.02644 0.02288 0.000001000.00000 97 D13 -0.02676 0.02135 0.000001000.00000 98 D14 -0.18356 0.15044 0.000001000.00000 99 D15 -0.18388 0.14891 0.000001000.00000 100 D16 -0.00802 -0.00376 0.000001000.00000 101 D17 0.01260 -0.01626 0.000001000.00000 102 D18 -0.00520 -0.00113 0.000001000.00000 103 D19 -0.00686 -0.00861 0.000001000.00000 104 D20 0.01377 -0.02111 0.000001000.00000 105 D21 -0.00404 -0.00598 0.000001000.00000 106 D22 0.00072 -0.00044 0.000001000.00000 107 D23 0.02134 -0.01294 0.000001000.00000 108 D24 0.00354 0.00219 0.000001000.00000 109 D25 0.00990 0.02200 0.000001000.00000 110 D26 0.01026 0.02116 0.000001000.00000 111 D27 0.01238 -0.00467 0.000001000.00000 112 D28 0.00083 0.02037 0.000001000.00000 113 D29 0.00119 0.01953 0.000001000.00000 114 D30 0.18311 -0.09451 0.000001000.00000 115 D31 0.18347 -0.09535 0.000001000.00000 116 D32 0.18559 -0.12119 0.000001000.00000 117 D33 -0.01853 0.00336 0.000001000.00000 118 D34 -0.03234 0.00938 0.000001000.00000 119 D35 -0.01157 0.01942 0.000001000.00000 120 D36 -0.00883 0.00975 0.000001000.00000 121 D37 -0.02264 0.01577 0.000001000.00000 122 D38 -0.00187 0.02581 0.000001000.00000 123 D39 -0.01939 -0.00492 0.000001000.00000 124 D40 -0.03320 0.00110 0.000001000.00000 125 D41 -0.01243 0.01114 0.000001000.00000 126 D42 0.09062 -0.04485 0.000001000.00000 127 D43 -0.10288 0.09291 0.000001000.00000 128 D44 -0.01234 -0.03614 0.000001000.00000 129 D45 -0.01273 -0.03543 0.000001000.00000 130 D46 -0.03245 -0.00174 0.000001000.00000 131 D47 -0.01095 -0.02124 0.000001000.00000 132 D48 -0.02013 -0.01509 0.000001000.00000 133 D49 -0.01655 -0.02195 0.000001000.00000 134 D50 0.01124 0.03423 0.000001000.00000 135 D51 0.01158 0.03559 0.000001000.00000 136 D52 -0.06536 0.00343 0.000001000.00000 137 D53 -0.08041 0.00873 0.000001000.00000 138 D54 0.01822 -0.00403 0.000001000.00000 139 D55 0.00316 0.00127 0.000001000.00000 140 D56 0.03086 0.03143 0.000001000.00000 141 D57 -0.10292 0.12731 0.000001000.00000 142 D58 0.02589 0.00936 0.000001000.00000 143 D59 0.07335 -0.03046 0.000001000.00000 144 D60 -0.05606 0.04143 0.000001000.00000 145 D61 -0.18984 0.13732 0.000001000.00000 146 D62 -0.06103 0.01937 0.000001000.00000 147 D63 -0.01357 -0.02045 0.000001000.00000 148 D64 0.06534 -0.02214 0.000001000.00000 149 D65 0.19106 -0.12714 0.000001000.00000 150 D66 0.00167 0.02596 0.000001000.00000 151 D67 0.08191 -0.03060 0.000001000.00000 152 D68 0.20762 -0.13559 0.000001000.00000 153 D69 0.01824 0.01750 0.000001000.00000 154 D70 -0.04187 0.03568 0.000001000.00000 155 D71 0.00701 0.01972 0.000001000.00000 156 D72 -0.01639 0.02540 0.000001000.00000 157 D73 -0.13914 0.11297 0.000001000.00000 158 D74 -0.09026 0.09701 0.000001000.00000 159 D75 -0.11366 0.10269 0.000001000.00000 160 D76 0.04313 -0.03532 0.000001000.00000 161 D77 0.09201 -0.05127 0.000001000.00000 162 D78 0.06861 -0.04559 0.000001000.00000 163 D79 0.05664 -0.05371 0.000001000.00000 164 D80 0.02814 -0.03477 0.000001000.00000 165 D81 0.03301 -0.04401 0.000001000.00000 166 D82 0.13625 -0.12529 0.000001000.00000 167 D83 0.10775 -0.10636 0.000001000.00000 168 D84 0.11262 -0.11559 0.000001000.00000 169 D85 0.06611 -0.04291 0.000001000.00000 170 D86 0.03761 -0.02397 0.000001000.00000 171 D87 0.04248 -0.03321 0.000001000.00000 172 D88 -0.03406 0.01740 0.000001000.00000 173 D89 -0.06256 0.03634 0.000001000.00000 174 D90 -0.05768 0.02711 0.000001000.00000 175 D91 -0.02555 0.00616 0.000001000.00000 176 D92 -0.02599 -0.01096 0.000001000.00000 177 D93 -0.00177 0.00069 0.000001000.00000 178 D94 -0.01735 0.00400 0.000001000.00000 179 D95 -0.07583 0.02540 0.000001000.00000 180 D96 -0.06758 0.01567 0.000001000.00000 181 D97 0.00590 -0.02490 0.000001000.00000 182 D98 -0.05257 -0.00350 0.000001000.00000 183 D99 -0.04433 -0.01323 0.000001000.00000 184 D100 0.00094 -0.01085 0.000001000.00000 185 D101 -0.05753 0.01055 0.000001000.00000 186 D102 -0.04929 0.00082 0.000001000.00000 187 D103 0.07784 -0.04449 0.000001000.00000 188 D104 0.04935 -0.01147 0.000001000.00000 189 D105 0.06640 -0.02702 0.000001000.00000 RFO step: Lambda0=1.283909055D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021795 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64164 0.00000 0.00000 0.00002 0.00002 2.64165 R2 2.79569 0.00000 0.00000 0.00001 0.00001 2.79571 R3 4.32860 0.00000 0.00000 -0.00005 -0.00005 4.32855 R4 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R5 2.79573 -0.00001 0.00000 -0.00003 -0.00003 2.79570 R6 4.32860 0.00000 0.00000 -0.00001 -0.00001 4.32859 R7 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R8 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R9 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R10 4.78037 0.00000 0.00000 -0.00014 -0.00014 4.78022 R11 2.64595 0.00000 0.00000 -0.00001 -0.00001 2.64594 R12 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R13 2.65211 0.00001 0.00000 0.00002 0.00002 2.65213 R14 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R15 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R16 2.62940 -0.00001 0.00000 -0.00002 -0.00002 2.62938 R17 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R18 2.86205 0.00000 0.00000 -0.00001 -0.00001 2.86205 R19 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R20 2.86204 0.00000 0.00000 0.00001 0.00001 2.86205 R21 4.81814 0.00000 0.00000 0.00021 0.00021 4.81835 R22 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R23 2.94494 0.00000 0.00000 -0.00002 -0.00002 2.94492 R24 2.06646 0.00000 0.00000 0.00001 0.00001 2.06646 R25 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R26 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R27 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A1 1.87254 0.00000 0.00000 -0.00002 -0.00002 1.87252 A2 1.86683 0.00000 0.00000 0.00005 0.00005 1.86688 A3 2.20582 0.00000 0.00000 0.00001 0.00001 2.20583 A4 1.73294 0.00000 0.00000 0.00008 0.00008 1.73301 A5 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A6 1.58865 0.00000 0.00000 -0.00009 -0.00009 1.58856 A7 1.87251 0.00000 0.00000 0.00002 0.00002 1.87253 A8 1.86691 0.00000 0.00000 -0.00005 -0.00005 1.86686 A9 2.20585 0.00000 0.00000 0.00000 0.00000 2.20584 A10 1.73313 0.00000 0.00000 -0.00012 -0.00012 1.73302 A11 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A12 1.58843 0.00000 0.00000 0.00012 0.00012 1.58855 A13 1.88594 0.00000 0.00000 -0.00001 -0.00001 1.88593 A14 2.27665 0.00000 0.00000 -0.00001 -0.00001 2.27664 A15 1.61501 0.00000 0.00000 0.00001 0.00001 1.61502 A16 2.12040 0.00000 0.00000 0.00002 0.00002 2.12041 A17 1.49126 0.00000 0.00000 -0.00042 -0.00042 1.49084 A18 1.57837 0.00000 0.00000 0.00035 0.00035 1.57872 A19 1.89918 0.00000 0.00000 0.00000 0.00000 1.89919 A20 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A21 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A22 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A23 2.06956 0.00000 0.00000 -0.00003 -0.00003 2.06953 A24 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 A25 2.09749 0.00000 0.00000 0.00001 0.00001 2.09749 A26 2.06953 0.00000 0.00000 0.00002 0.00002 2.06954 A27 2.08826 0.00000 0.00000 -0.00001 -0.00001 2.08825 A28 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A29 1.65432 0.00000 0.00000 0.00004 0.00004 1.65437 A30 1.73074 0.00000 0.00000 0.00000 0.00000 1.73074 A31 1.71671 0.00000 0.00000 -0.00002 -0.00002 1.71669 A32 2.08271 0.00000 0.00000 -0.00002 -0.00002 2.08269 A33 2.08818 0.00000 0.00000 -0.00002 -0.00002 2.08816 A34 2.02650 0.00000 0.00000 0.00003 0.00003 2.02653 A35 1.65443 0.00000 0.00000 -0.00006 -0.00006 1.65437 A36 1.73070 0.00000 0.00000 0.00003 0.00003 1.73072 A37 1.71670 0.00000 0.00000 -0.00001 -0.00001 1.71669 A38 2.08268 0.00000 0.00000 0.00003 0.00003 2.08270 A39 1.50608 0.00000 0.00000 -0.00016 -0.00016 1.50592 A40 2.08816 0.00000 0.00000 0.00002 0.00002 2.08818 A41 2.15824 0.00000 0.00000 0.00003 0.00003 2.15827 A42 2.02654 0.00000 0.00000 -0.00003 -0.00003 2.02651 A43 1.43466 0.00000 0.00000 0.00011 0.00011 1.43477 A44 1.96955 0.00000 0.00000 0.00002 0.00002 1.96956 A45 1.93408 0.00000 0.00000 -0.00001 -0.00001 1.93407 A46 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A47 1.94926 0.00000 0.00000 0.00000 0.00000 1.94927 A48 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A49 1.83989 0.00000 0.00000 -0.00002 -0.00002 1.83987 A50 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A51 1.93408 0.00000 0.00000 0.00000 0.00000 1.93409 A52 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A53 1.94924 0.00000 0.00000 0.00001 0.00001 1.94925 A54 1.90619 0.00000 0.00000 -0.00002 -0.00002 1.90617 A55 1.83986 0.00000 0.00000 0.00002 0.00002 1.83987 A56 1.11579 0.00000 0.00000 -0.00010 -0.00010 1.11569 A57 1.85917 0.00000 0.00000 0.00010 0.00010 1.85928 D1 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D2 -1.84629 0.00000 0.00000 0.00024 0.00024 -1.84605 D3 2.61579 0.00000 0.00000 0.00013 0.00013 2.61592 D4 1.84584 0.00000 0.00000 0.00020 0.00020 1.84604 D5 -0.00035 0.00000 0.00000 0.00034 0.00034 0.00000 D6 -1.82145 0.00000 0.00000 0.00023 0.00023 -1.82122 D7 -2.61602 0.00000 0.00000 0.00012 0.00012 -2.61590 D8 1.82098 0.00000 0.00000 0.00026 0.00026 1.82125 D9 -0.00012 0.00000 0.00000 0.00015 0.00015 0.00003 D10 0.07453 0.00000 0.00000 -0.00008 -0.00008 0.07445 D11 -3.08865 0.00000 0.00000 -0.00006 -0.00006 -3.08871 D12 -1.86508 0.00000 0.00000 -0.00015 -0.00015 -1.86523 D13 1.25493 0.00000 0.00000 -0.00014 -0.00014 1.25479 D14 2.73473 0.00000 0.00000 -0.00009 -0.00009 2.73464 D15 -0.42844 0.00000 0.00000 -0.00008 -0.00008 -0.42852 D16 1.01559 0.00000 0.00000 -0.00030 -0.00030 1.01528 D17 -1.09205 0.00000 0.00000 -0.00029 -0.00029 -1.09234 D18 3.12619 0.00000 0.00000 -0.00032 -0.00032 3.12588 D19 2.95971 0.00000 0.00000 -0.00028 -0.00028 2.95944 D20 0.85208 0.00000 0.00000 -0.00027 -0.00027 0.85181 D21 -1.21286 0.00000 0.00000 -0.00029 -0.00029 -1.21315 D22 -1.23126 0.00000 0.00000 -0.00029 -0.00029 -1.23155 D23 2.94428 0.00000 0.00000 -0.00028 -0.00028 2.94401 D24 0.87934 0.00000 0.00000 -0.00030 -0.00030 0.87904 D25 -0.07435 0.00000 0.00000 -0.00009 -0.00009 -0.07444 D26 3.08883 0.00000 0.00000 -0.00012 -0.00012 3.08871 D27 -1.57587 0.00000 0.00000 0.00035 0.00035 -1.57552 D28 1.86541 0.00000 0.00000 -0.00018 -0.00018 1.86522 D29 -1.25459 0.00000 0.00000 -0.00022 -0.00022 -1.25481 D30 -2.73455 0.00000 0.00000 -0.00011 -0.00011 -2.73467 D31 0.42863 0.00000 0.00000 -0.00015 -0.00015 0.42848 D32 2.04712 0.00000 0.00000 0.00033 0.00033 2.04744 D33 -1.01495 0.00000 0.00000 -0.00033 -0.00033 -1.01528 D34 1.09266 0.00000 0.00000 -0.00031 -0.00031 1.09236 D35 -3.12556 0.00000 0.00000 -0.00033 -0.00033 -3.12589 D36 -2.95915 0.00000 0.00000 -0.00028 -0.00028 -2.95943 D37 -0.85154 0.00000 0.00000 -0.00026 -0.00026 -0.85180 D38 1.21343 0.00000 0.00000 -0.00029 -0.00029 1.21314 D39 1.23185 0.00000 0.00000 -0.00030 -0.00030 1.23156 D40 -2.94372 0.00000 0.00000 -0.00028 -0.00028 -2.94399 D41 -0.87875 0.00000 0.00000 -0.00030 -0.00030 -0.87905 D42 1.95575 0.00000 0.00000 0.00003 0.00003 1.95578 D43 -1.76720 0.00000 0.00000 0.00007 0.00007 -1.76714 D44 0.12228 0.00000 0.00000 0.00004 0.00004 0.12233 D45 -3.03858 0.00000 0.00000 0.00007 0.00007 -3.03851 D46 1.71373 0.00000 0.00000 -0.00008 -0.00008 1.71365 D47 0.10059 0.00000 0.00000 -0.00045 -0.00045 0.10015 D48 -1.78299 0.00000 0.00000 -0.00043 -0.00043 -1.78342 D49 2.37854 0.00000 0.00000 -0.00043 -0.00043 2.37811 D50 -0.12235 0.00000 0.00000 0.00002 0.00002 -0.12233 D51 3.03850 0.00000 0.00000 0.00001 0.00001 3.03851 D52 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00000 D53 -2.89057 0.00000 0.00000 0.00003 0.00003 -2.89054 D54 2.89047 0.00000 0.00000 0.00007 0.00007 2.89054 D55 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D56 1.18202 0.00000 0.00000 0.00003 0.00003 1.18205 D57 -0.62123 0.00000 0.00000 0.00003 0.00003 -0.62120 D58 1.59387 0.00000 0.00000 -0.00003 -0.00003 1.59384 D59 2.97009 0.00000 0.00000 -0.00001 -0.00001 2.97008 D60 -1.70714 0.00000 0.00000 0.00002 0.00002 -1.70712 D61 2.77280 0.00000 0.00000 0.00002 0.00002 2.77282 D62 -1.29529 0.00000 0.00000 -0.00004 -0.00004 -1.29533 D63 0.08093 0.00000 0.00000 -0.00002 -0.00002 0.08091 D64 -1.18207 0.00000 0.00000 0.00001 0.00001 -1.18206 D65 0.62117 0.00000 0.00000 0.00003 0.00003 0.62120 D66 -2.97010 0.00000 0.00000 0.00002 0.00002 -2.97008 D67 1.70707 0.00000 0.00000 0.00004 0.00004 1.70711 D68 -2.77287 0.00000 0.00000 0.00006 0.00006 -2.77281 D69 -0.08095 0.00000 0.00000 0.00004 0.00004 -0.08091 D70 1.17176 0.00000 0.00000 -0.00016 -0.00016 1.17160 D71 -1.02900 0.00000 0.00000 -0.00017 -0.00017 -1.02917 D72 -3.02081 0.00000 0.00000 -0.00019 -0.00019 -3.02100 D73 -0.58773 0.00000 0.00000 -0.00020 -0.00020 -0.58794 D74 -2.78849 0.00000 0.00000 -0.00021 -0.00021 -2.78871 D75 1.50289 0.00000 0.00000 -0.00024 -0.00024 1.50265 D76 2.98809 0.00000 0.00000 -0.00018 -0.00018 2.98792 D77 0.78733 0.00000 0.00000 -0.00019 -0.00019 0.78715 D78 -1.20447 0.00000 0.00000 -0.00021 -0.00021 -1.20468 D79 -1.17148 0.00000 0.00000 -0.00015 -0.00015 -1.17163 D80 1.02928 0.00000 0.00000 -0.00014 -0.00014 1.02914 D81 3.02112 0.00000 0.00000 -0.00016 -0.00016 3.02096 D82 0.58810 0.00000 0.00000 -0.00019 -0.00019 0.58790 D83 2.78885 0.00000 0.00000 -0.00018 -0.00018 2.78867 D84 -1.50249 0.00000 0.00000 -0.00020 -0.00020 -1.50269 D85 -1.27169 0.00000 0.00000 -0.00001 -0.00001 -1.27169 D86 0.92907 0.00000 0.00000 0.00000 0.00000 0.92908 D87 2.92092 0.00000 0.00000 -0.00002 -0.00002 2.92090 D88 -2.98779 0.00000 0.00000 -0.00015 -0.00015 -2.98793 D89 -0.78703 0.00000 0.00000 -0.00014 -0.00014 -0.78716 D90 1.20482 0.00000 0.00000 -0.00016 -0.00016 1.20466 D91 -1.91370 0.00000 0.00000 -0.00025 -0.00025 -1.91395 D92 0.23533 0.00000 0.00000 -0.00033 -0.00033 0.23501 D93 2.26451 0.00000 0.00000 -0.00029 -0.00029 2.26423 D94 -0.00024 0.00000 0.00000 0.00026 0.00026 0.00002 D95 2.19236 0.00000 0.00000 0.00027 0.00027 2.19263 D96 -2.06271 0.00000 0.00000 0.00029 0.00029 -2.06242 D97 -2.19283 0.00000 0.00000 0.00026 0.00026 -2.19257 D98 -0.00023 0.00000 0.00000 0.00026 0.00026 0.00004 D99 2.02788 0.00000 0.00000 0.00028 0.00028 2.02816 D100 2.06220 0.00000 0.00000 0.00028 0.00028 2.06248 D101 -2.02838 0.00000 0.00000 0.00028 0.00028 -2.02810 D102 -0.00027 0.00000 0.00000 0.00030 0.00030 0.00003 D103 -0.77979 0.00000 0.00000 0.00030 0.00030 -0.77949 D104 1.43222 0.00000 0.00000 0.00032 0.00032 1.43255 D105 -2.78284 0.00000 0.00000 0.00031 0.00031 -2.78253 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.001095 0.000060 NO RMS Displacement 0.000218 0.000040 NO Predicted change in Energy=-4.072591D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627097 0.782988 0.176715 2 6 0 -1.626781 -0.100536 0.594021 3 6 0 -0.955713 -1.327558 1.076484 4 8 0 0.418541 -1.189659 0.846474 5 6 0 0.672781 0.111704 0.396700 6 8 0 -1.413155 -2.324575 1.568264 7 8 0 1.794484 0.510330 0.229292 8 6 0 -2.987835 0.307901 -1.792532 9 6 0 -1.984174 1.194924 -2.211473 10 6 0 -0.656138 0.791484 -2.113655 11 6 0 -2.611697 -0.936831 -1.297370 12 6 0 -1.415549 -1.644228 -1.899551 13 6 0 -0.301099 -0.659272 -2.364762 14 1 0 -0.674657 1.861800 0.200508 15 1 0 -2.590771 0.168331 1.000340 16 1 0 -3.354038 -1.572906 -0.821020 17 1 0 -3.999878 0.675013 -1.637336 18 1 0 -2.226658 2.242171 -2.377503 19 1 0 0.139187 1.514421 -2.279162 20 1 0 0.666979 -0.905081 -1.919571 21 1 0 -0.158231 -0.761096 -3.448585 22 1 0 -1.025378 -2.400762 -1.213097 23 1 0 -1.789498 -2.202857 -2.767622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397902 0.000000 3 C 2.317752 1.479420 0.000000 4 O 2.330938 2.330936 1.400177 0.000000 5 C 1.479425 2.317751 2.277186 1.400171 0.000000 6 O 3.494459 2.437444 1.202142 2.272471 3.414550 7 O 2.437449 3.494459 3.414550 2.272465 1.202142 8 C 3.110743 2.777576 3.877563 4.561845 4.269818 9 C 2.777551 3.110747 4.269814 4.561832 3.877544 10 C 2.290570 3.011538 3.841494 3.720514 2.920619 11 C 3.011535 2.290592 2.920640 3.720528 3.841497 12 C 3.289971 2.940324 3.027956 3.333342 3.566117 13 C 2.940322 3.289988 3.566133 3.333351 3.027957 14 H 1.080122 2.216338 3.319387 3.305110 2.217412 15 H 2.216344 1.080121 2.217408 3.305113 3.319392 16 H 3.739241 2.674628 3.068010 4.142435 4.531670 17 H 3.831200 3.348436 4.543353 5.400809 5.127219 18 H 3.348409 3.831199 5.127211 5.400793 4.543330 19 H 2.674605 3.739239 4.531667 4.142425 3.067992 20 H 2.986406 3.496681 3.433361 2.791722 2.529624 21 H 3.968227 4.351510 4.629590 4.354751 4.029712 22 H 3.496637 2.986370 2.529586 2.791685 3.433319 23 H 4.351501 3.968233 4.029702 4.354732 4.629573 6 7 8 9 10 6 O 0.000000 7 O 4.485363 0.000000 8 C 4.550220 5.196087 0.000000 9 C 5.196090 4.550194 1.403444 0.000000 10 C 4.882564 3.402058 2.402869 1.391406 0.000000 11 C 3.402087 4.882562 1.391410 2.402863 2.734521 12 C 3.533924 4.413435 2.508853 2.912287 2.560320 13 C 4.413457 3.533915 2.912287 2.508841 1.514530 14 H 4.465632 2.814952 3.426018 2.824395 2.549758 15 H 2.814942 4.465640 2.824407 3.426018 3.718614 16 H 3.168708 5.652461 2.148343 3.386853 3.813124 17 H 5.095541 6.089832 1.087699 2.159399 3.379503 18 H 6.089831 5.095511 2.159394 1.087700 2.154214 19 H 5.652463 3.168683 3.386851 2.148330 1.087461 20 H 4.301967 2.809318 3.852938 3.394679 2.160241 21 H 5.402599 4.353895 3.448466 2.947971 2.107238 22 H 2.809296 4.301926 3.394678 3.852922 3.337331 23 H 4.353890 5.402574 2.948002 3.448495 3.267760 11 12 13 14 15 11 C 0.000000 12 C 1.514531 0.000000 13 C 2.560318 1.558383 0.000000 14 H 3.718615 4.153480 3.616069 0.000000 15 H 2.549763 3.616059 4.153485 2.679377 0.000000 16 H 1.087461 2.219472 3.540947 4.474350 2.632838 17 H 2.154220 3.482297 3.998804 3.980355 3.033092 18 H 3.379497 3.998804 3.482285 3.033072 3.980354 19 H 3.813124 3.540956 2.219486 2.632826 4.474345 20 H 3.337344 2.209901 1.093524 3.735017 4.504557 21 H 3.267737 2.181805 1.097930 4.523511 5.154999 22 H 2.160233 1.093525 2.209910 4.504522 3.734970 23 H 2.107243 1.097931 2.181807 5.155007 4.523506 16 17 18 19 20 16 H 0.000000 17 H 2.477221 0.000000 18 H 4.271820 2.479545 0.000000 19 H 4.884709 4.271815 2.477198 0.000000 20 H 4.221539 4.935171 4.299771 2.502371 0.000000 21 H 4.216197 4.483446 3.800687 2.575652 1.743441 22 H 2.502344 4.299770 4.935154 4.221536 2.366483 23 H 2.575633 3.800719 4.483479 4.216228 2.904771 21 22 23 21 H 0.000000 22 H 2.904798 0.000000 23 H 2.281100 1.743443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413867 -0.698947 -1.113240 2 6 0 0.413883 0.698955 -1.113240 3 6 0 1.486334 1.138588 -0.193862 4 8 0 2.035993 -0.000012 0.407768 5 6 0 1.486318 -1.138597 -0.193863 6 8 0 1.876977 2.242674 0.077315 7 8 0 1.876943 -2.242689 0.077316 8 6 0 -2.332977 0.701731 -0.701323 9 6 0 -2.332970 -0.701713 -0.701326 10 6 0 -1.410473 -1.367256 0.099962 11 6 0 -1.410475 1.367265 0.099974 12 6 0 -1.034819 0.779192 1.444167 13 6 0 -1.034836 -0.779191 1.444164 14 1 0 0.126825 -1.339676 -1.934054 15 1 0 0.126836 1.339700 -1.934039 16 1 0 -1.284384 2.442360 -0.004158 17 1 0 -2.870274 1.239784 -1.479077 18 1 0 -2.870265 -1.239761 -1.479085 19 1 0 -1.284392 -2.442350 -0.004196 20 1 0 -0.080069 -1.183247 1.791946 21 1 0 -1.783353 -1.140542 2.161519 22 1 0 -0.080033 1.183236 1.791914 23 1 0 -1.783308 1.140558 2.161545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958772 0.8576528 0.6606230 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1683481325 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 0.000000 0.000099 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310963 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001346 -0.000000597 0.000001508 2 6 0.000000272 -0.000000626 -0.000001186 3 6 0.000001843 0.000000076 -0.000000515 4 8 0.000000976 -0.000004611 -0.000001269 5 6 0.000000062 -0.000001086 -0.000000912 6 8 0.000002154 -0.000002878 -0.000002018 7 8 0.000001540 -0.000002155 -0.000001745 8 6 0.000000776 -0.000003417 0.000003023 9 6 -0.000001401 0.000003251 0.000000654 10 6 -0.000000510 0.000000918 0.000000336 11 6 -0.000001949 0.000000882 -0.000001360 12 6 -0.000002937 0.000001677 0.000000581 13 6 0.000000090 0.000001291 -0.000000713 14 1 0.000001756 -0.000001916 0.000001065 15 1 0.000002152 -0.000000694 0.000001403 16 1 -0.000001428 0.000001630 0.000000634 17 1 0.000000021 0.000001588 0.000003096 18 1 0.000000011 0.000001681 0.000003140 19 1 0.000000083 0.000000043 0.000000229 20 1 -0.000001182 0.000000439 -0.000001127 21 1 -0.000001506 0.000001813 -0.000001358 22 1 -0.000000024 0.000001173 -0.000002750 23 1 -0.000002144 0.000001519 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004611 RMS 0.000001661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003110 RMS 0.000000467 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 21 22 23 24 25 27 28 29 30 31 32 33 35 36 37 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02356 0.00109 0.00182 0.00404 0.00940 Eigenvalues --- 0.01009 0.01161 0.01276 0.01328 0.01486 Eigenvalues --- 0.01538 0.01906 0.01987 0.02083 0.02277 Eigenvalues --- 0.02869 0.03171 0.03349 0.03501 0.03900 Eigenvalues --- 0.04084 0.04491 0.04646 0.04848 0.04981 Eigenvalues --- 0.05383 0.05661 0.06452 0.08172 0.08306 Eigenvalues --- 0.09412 0.09831 0.10774 0.11156 0.11365 Eigenvalues --- 0.12397 0.13495 0.15963 0.16859 0.19072 Eigenvalues --- 0.20250 0.21840 0.22911 0.23665 0.25864 Eigenvalues --- 0.27528 0.30114 0.30324 0.31855 0.32836 Eigenvalues --- 0.33146 0.33693 0.33774 0.34386 0.35058 Eigenvalues --- 0.35304 0.35898 0.36210 0.36452 0.38526 Eigenvalues --- 0.41998 0.92670 0.937751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D7 D14 1 0.54464 0.42766 0.23834 -0.17576 0.14739 D15 D61 D68 D8 D65 1 0.14666 0.13799 -0.13649 -0.13509 -0.12872 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06849 -0.07964 0.00000 -0.02356 2 R2 0.01399 -0.00711 0.00000 0.00109 3 R3 -0.28066 0.54464 0.00000 0.00182 4 R4 0.00572 -0.00550 0.00000 0.00404 5 R5 0.00767 0.02837 0.00000 0.00940 6 R6 -0.27776 0.42766 0.00000 0.01009 7 R7 0.01137 -0.00675 0.00000 0.01161 8 R8 0.00178 -0.00944 0.00000 0.01276 9 R9 -0.00119 -0.00013 0.00000 0.01328 10 R10 0.25112 -0.02287 0.00000 0.01486 11 R11 0.00128 0.00407 0.00000 0.01538 12 R12 -0.00119 0.00081 0.00000 0.01906 13 R13 -0.05180 0.11155 0.00000 0.01987 14 R14 0.06168 -0.07657 0.00000 0.02083 15 R15 -0.00049 0.00046 0.00000 0.02277 16 R16 0.05765 -0.09727 0.00000 0.02869 17 R17 -0.00049 -0.00085 0.00000 0.03171 18 R18 0.04823 -0.01439 0.00000 0.03349 19 R19 0.00216 0.00091 0.00000 0.03501 20 R20 0.02229 -0.01454 0.00000 0.03900 21 R21 0.03254 0.23834 0.00000 0.04084 22 R22 0.00216 0.00120 0.00000 0.04491 23 R23 0.00194 0.01290 0.00000 0.04646 24 R24 0.00501 -0.00339 0.00000 0.04848 25 R25 -0.00139 0.00072 0.00000 0.04981 26 R26 0.00064 0.00106 0.00000 0.05383 27 R27 -0.00262 0.00079 0.00000 0.05661 28 A1 -0.00896 0.01287 0.00000 0.06452 29 A2 0.01518 -0.03495 0.00000 0.08172 30 A3 -0.06075 0.04402 0.00000 0.08306 31 A4 0.01637 -0.02029 0.00000 0.09412 32 A5 -0.01980 0.02992 0.00000 0.09831 33 A6 0.13017 -0.10271 0.00000 0.10774 34 A7 -0.01163 0.00619 0.00000 0.11156 35 A8 -0.01090 0.01296 0.00000 0.11365 36 A9 -0.05528 0.02241 0.00000 0.12397 37 A10 0.01574 -0.04319 0.00000 0.13495 38 A11 -0.02112 0.03119 0.00000 0.15963 39 A12 0.15226 -0.07969 0.00000 0.16859 40 A13 0.00772 -0.00540 0.00000 0.19072 41 A14 -0.00560 -0.00024 0.00000 0.20250 42 A15 -0.01962 0.02637 0.00000 0.21840 43 A16 -0.00213 0.00571 0.00000 0.22911 44 A17 0.00358 0.01097 0.00000 0.23665 45 A18 0.01466 -0.02934 0.00000 0.25864 46 A19 0.01134 -0.01175 0.00000 0.27528 47 A20 0.00332 0.00263 0.00000 0.30114 48 A21 -0.00303 -0.00074 0.00000 0.30324 49 A22 -0.00029 -0.00190 0.00000 0.31855 50 A23 -0.01460 0.02287 0.00000 0.32836 51 A24 0.02651 -0.02046 0.00000 0.33146 52 A25 0.00681 -0.00408 0.00000 0.33693 53 A26 -0.02091 0.01378 0.00000 0.33774 54 A27 0.01698 -0.01798 0.00000 0.34386 55 A28 0.00712 0.00304 0.00000 0.35058 56 A29 0.04594 -0.03318 0.00000 0.35304 57 A30 0.09317 -0.08192 0.00000 0.35898 58 A31 0.03320 -0.02584 0.00000 0.36210 59 A32 -0.04806 0.03529 0.00000 0.36452 60 A33 -0.01315 0.01380 0.00000 0.38526 61 A34 -0.01394 0.01234 0.00000 0.41998 62 A35 0.01919 -0.02981 0.00000 0.92670 63 A36 0.11204 -0.07096 0.00000 0.93775 64 A37 0.02939 -0.03512 0.000001000.00000 65 A38 -0.03883 0.02620 0.000001000.00000 66 A39 0.01048 -0.02111 0.000001000.00000 67 A40 -0.01622 -0.00203 0.000001000.00000 68 A41 0.11298 -0.09411 0.000001000.00000 69 A42 -0.01473 0.03468 0.000001000.00000 70 A43 0.03294 -0.02124 0.000001000.00000 71 A44 -0.01294 0.02075 0.000001000.00000 72 A45 -0.00222 0.01316 0.000001000.00000 73 A46 0.01060 -0.01819 0.000001000.00000 74 A47 -0.01249 -0.00546 0.000001000.00000 75 A48 0.01966 -0.00835 0.000001000.00000 76 A49 0.00014 -0.00488 0.000001000.00000 77 A50 -0.02727 0.02147 0.000001000.00000 78 A51 -0.02348 0.00523 0.000001000.00000 79 A52 0.05000 -0.01360 0.000001000.00000 80 A53 -0.00669 -0.00403 0.000001000.00000 81 A54 0.00699 -0.01129 0.000001000.00000 82 A55 0.00641 -0.00024 0.000001000.00000 83 A56 -0.15045 0.10370 0.000001000.00000 84 A57 -0.08510 0.07383 0.000001000.00000 85 D1 -0.00236 0.00093 0.000001000.00000 86 D2 -0.01086 0.04160 0.000001000.00000 87 D3 -0.17797 0.12626 0.000001000.00000 88 D4 0.01861 -0.03096 0.000001000.00000 89 D5 0.01012 0.00971 0.000001000.00000 90 D6 -0.15699 0.09437 0.000001000.00000 91 D7 0.17522 -0.17576 0.000001000.00000 92 D8 0.16672 -0.13509 0.000001000.00000 93 D9 -0.00039 -0.05043 0.000001000.00000 94 D10 -0.00606 -0.01990 0.000001000.00000 95 D11 -0.00638 -0.02063 0.000001000.00000 96 D12 -0.02642 0.02238 0.000001000.00000 97 D13 -0.02675 0.02165 0.000001000.00000 98 D14 -0.18355 0.14739 0.000001000.00000 99 D15 -0.18387 0.14666 0.000001000.00000 100 D16 -0.00798 -0.00756 0.000001000.00000 101 D17 0.01264 -0.02022 0.000001000.00000 102 D18 -0.00515 -0.00553 0.000001000.00000 103 D19 -0.00682 -0.01186 0.000001000.00000 104 D20 0.01380 -0.02451 0.000001000.00000 105 D21 -0.00399 -0.00982 0.000001000.00000 106 D22 0.00076 -0.00410 0.000001000.00000 107 D23 0.02138 -0.01675 0.000001000.00000 108 D24 0.00359 -0.00207 0.000001000.00000 109 D25 0.00991 0.01816 0.000001000.00000 110 D26 0.01028 0.01429 0.000001000.00000 111 D27 0.01233 -0.00180 0.000001000.00000 112 D28 0.00086 0.01695 0.000001000.00000 113 D29 0.00122 0.01308 0.000001000.00000 114 D30 0.18314 -0.09419 0.000001000.00000 115 D31 0.18350 -0.09806 0.000001000.00000 116 D32 0.18555 -0.11416 0.000001000.00000 117 D33 -0.01849 -0.00005 0.000001000.00000 118 D34 -0.03229 0.00616 0.000001000.00000 119 D35 -0.01153 0.01516 0.000001000.00000 120 D36 -0.00880 0.00632 0.000001000.00000 121 D37 -0.02260 0.01253 0.000001000.00000 122 D38 -0.00184 0.02153 0.000001000.00000 123 D39 -0.01935 -0.00469 0.000001000.00000 124 D40 -0.03315 0.00152 0.000001000.00000 125 D41 -0.01239 0.01051 0.000001000.00000 126 D42 0.09062 -0.04019 0.000001000.00000 127 D43 -0.10289 0.09155 0.000001000.00000 128 D44 -0.01235 -0.03284 0.000001000.00000 129 D45 -0.01274 -0.02946 0.000001000.00000 130 D46 -0.03244 -0.00108 0.000001000.00000 131 D47 -0.01088 -0.02687 0.000001000.00000 132 D48 -0.02007 -0.01984 0.000001000.00000 133 D49 -0.01648 -0.02775 0.000001000.00000 134 D50 0.01124 0.03265 0.000001000.00000 135 D51 0.01158 0.03329 0.000001000.00000 136 D52 -0.06536 0.00460 0.000001000.00000 137 D53 -0.08042 0.00925 0.000001000.00000 138 D54 0.01821 -0.00328 0.000001000.00000 139 D55 0.00316 0.00136 0.000001000.00000 140 D56 0.03086 0.03274 0.000001000.00000 141 D57 -0.10293 0.12767 0.000001000.00000 142 D58 0.02588 0.01019 0.000001000.00000 143 D59 0.07335 -0.02670 0.000001000.00000 144 D60 -0.05606 0.04307 0.000001000.00000 145 D61 -0.18985 0.13799 0.000001000.00000 146 D62 -0.06103 0.02051 0.000001000.00000 147 D63 -0.01357 -0.01637 0.000001000.00000 148 D64 0.06535 -0.02097 0.000001000.00000 149 D65 0.19105 -0.12872 0.000001000.00000 150 D66 0.00167 0.02629 0.000001000.00000 151 D67 0.08191 -0.02874 0.000001000.00000 152 D68 0.20762 -0.13649 0.000001000.00000 153 D69 0.01824 0.01853 0.000001000.00000 154 D70 -0.04185 0.03492 0.000001000.00000 155 D71 0.00703 0.01943 0.000001000.00000 156 D72 -0.01637 0.02459 0.000001000.00000 157 D73 -0.13911 0.11383 0.000001000.00000 158 D74 -0.09023 0.09834 0.000001000.00000 159 D75 -0.11363 0.10351 0.000001000.00000 160 D76 0.04316 -0.03596 0.000001000.00000 161 D77 0.09204 -0.05145 0.000001000.00000 162 D78 0.06864 -0.04628 0.000001000.00000 163 D79 0.05665 -0.05559 0.000001000.00000 164 D80 0.02815 -0.03622 0.000001000.00000 165 D81 0.03303 -0.04546 0.000001000.00000 166 D82 0.13627 -0.12639 0.000001000.00000 167 D83 0.10777 -0.10702 0.000001000.00000 168 D84 0.11265 -0.11626 0.000001000.00000 169 D85 0.06612 -0.04490 0.000001000.00000 170 D86 0.03761 -0.02553 0.000001000.00000 171 D87 0.04249 -0.03477 0.000001000.00000 172 D88 -0.03404 0.01351 0.000001000.00000 173 D89 -0.06255 0.03288 0.000001000.00000 174 D90 -0.05766 0.02364 0.000001000.00000 175 D91 -0.02551 0.00619 0.000001000.00000 176 D92 -0.02596 -0.01045 0.000001000.00000 177 D93 -0.00172 0.00077 0.000001000.00000 178 D94 -0.01739 0.00433 0.000001000.00000 179 D95 -0.07586 0.02510 0.000001000.00000 180 D96 -0.06762 0.01551 0.000001000.00000 181 D97 0.00586 -0.02538 0.000001000.00000 182 D98 -0.05261 -0.00461 0.000001000.00000 183 D99 -0.04437 -0.01420 0.000001000.00000 184 D100 0.00090 -0.01108 0.000001000.00000 185 D101 -0.05757 0.00969 0.000001000.00000 186 D102 -0.04933 0.00010 0.000001000.00000 187 D103 0.07780 -0.04026 0.000001000.00000 188 D104 0.04930 -0.00672 0.000001000.00000 189 D105 0.06636 -0.02257 0.000001000.00000 RFO step: Lambda0=5.931531828D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 0.00000 0.00000 0.00000 0.00000 2.64165 R2 2.79571 0.00000 0.00000 0.00000 0.00000 2.79571 R3 4.32855 0.00000 0.00000 -0.00001 -0.00001 4.32854 R4 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R5 2.79570 0.00000 0.00000 0.00001 0.00001 2.79570 R6 4.32859 0.00000 0.00000 -0.00004 -0.00004 4.32855 R7 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R8 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R9 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R10 4.78022 0.00000 0.00000 0.00001 0.00001 4.78023 R11 2.64594 0.00000 0.00000 0.00000 0.00000 2.64594 R12 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R13 2.65213 0.00000 0.00000 0.00000 0.00000 2.65213 R14 2.62938 0.00000 0.00000 -0.00001 -0.00001 2.62938 R15 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R16 2.62938 0.00000 0.00000 0.00001 0.00001 2.62938 R17 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R18 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R19 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R20 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R21 4.81835 0.00000 0.00000 -0.00002 -0.00002 4.81833 R22 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R23 2.94492 0.00000 0.00000 0.00001 0.00001 2.94492 R24 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R25 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R26 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R27 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A1 1.87252 0.00000 0.00000 0.00000 0.00000 1.87252 A2 1.86688 0.00000 0.00000 0.00000 0.00000 1.86687 A3 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A4 1.73301 0.00000 0.00000 0.00001 0.00001 1.73302 A5 2.08129 0.00000 0.00000 -0.00001 -0.00001 2.08129 A6 1.58856 0.00000 0.00000 0.00000 0.00000 1.58856 A7 1.87253 0.00000 0.00000 0.00000 0.00000 1.87253 A8 1.86686 0.00000 0.00000 0.00001 0.00001 1.86686 A9 2.20584 0.00000 0.00000 -0.00001 -0.00001 2.20584 A10 1.73302 0.00000 0.00000 0.00000 0.00000 1.73302 A11 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A12 1.58855 0.00000 0.00000 0.00001 0.00001 1.58855 A13 1.88593 0.00000 0.00000 0.00000 0.00000 1.88594 A14 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A15 1.61502 0.00000 0.00000 0.00000 0.00000 1.61502 A16 2.12041 0.00000 0.00000 -0.00001 -0.00001 2.12041 A17 1.49084 0.00000 0.00000 -0.00001 -0.00001 1.49083 A18 1.57872 0.00000 0.00000 0.00000 0.00000 1.57872 A19 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A20 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A21 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A22 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A23 2.06953 0.00000 0.00000 0.00001 0.00001 2.06954 A24 2.08825 0.00000 0.00000 -0.00001 -0.00001 2.08825 A25 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A26 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06954 A27 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A28 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A29 1.65437 0.00000 0.00000 0.00001 0.00001 1.65437 A30 1.73074 0.00000 0.00000 -0.00001 -0.00001 1.73072 A31 1.71669 0.00000 0.00000 0.00001 0.00001 1.71670 A32 2.08269 0.00000 0.00000 0.00000 0.00000 2.08270 A33 2.08816 0.00000 0.00000 0.00000 0.00000 2.08817 A34 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A35 1.65437 0.00000 0.00000 0.00000 0.00000 1.65437 A36 1.73072 0.00000 0.00000 0.00000 0.00000 1.73073 A37 1.71669 0.00000 0.00000 0.00000 0.00000 1.71669 A38 2.08270 0.00000 0.00000 -0.00001 -0.00001 2.08269 A39 1.50592 0.00000 0.00000 0.00000 0.00000 1.50591 A40 2.08818 0.00000 0.00000 -0.00001 -0.00001 2.08817 A41 2.15827 0.00000 0.00000 0.00001 0.00001 2.15828 A42 2.02651 0.00000 0.00000 0.00002 0.00002 2.02652 A43 1.43477 0.00000 0.00000 0.00000 0.00000 1.43477 A44 1.96956 0.00000 0.00000 0.00000 0.00000 1.96957 A45 1.93407 0.00000 0.00000 0.00001 0.00001 1.93408 A46 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A47 1.94927 0.00000 0.00000 -0.00001 -0.00001 1.94925 A48 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A49 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A50 1.96957 0.00000 0.00000 0.00000 0.00000 1.96956 A51 1.93409 0.00000 0.00000 0.00000 0.00000 1.93408 A52 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A53 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A54 1.90617 0.00000 0.00000 0.00001 0.00001 1.90618 A55 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A56 1.11569 0.00000 0.00000 -0.00001 -0.00001 1.11568 A57 1.85928 0.00000 0.00000 -0.00001 -0.00001 1.85926 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.84605 0.00000 0.00000 0.00000 0.00000 -1.84604 D3 2.61592 0.00000 0.00000 -0.00001 -0.00001 2.61591 D4 1.84604 0.00000 0.00000 0.00002 0.00002 1.84605 D5 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D6 -1.82122 0.00000 0.00000 0.00000 0.00000 -1.82122 D7 -2.61590 0.00000 0.00000 0.00002 0.00002 -2.61588 D8 1.82125 0.00000 0.00000 0.00002 0.00002 1.82126 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 0.07445 0.00000 0.00000 0.00000 0.00000 0.07445 D11 -3.08871 0.00000 0.00000 -0.00001 -0.00001 -3.08871 D12 -1.86523 0.00000 0.00000 0.00000 0.00000 -1.86523 D13 1.25479 0.00000 0.00000 -0.00001 -0.00001 1.25479 D14 2.73464 0.00000 0.00000 -0.00001 -0.00001 2.73463 D15 -0.42852 0.00000 0.00000 -0.00002 -0.00002 -0.42853 D16 1.01528 0.00000 0.00000 -0.00002 -0.00002 1.01527 D17 -1.09234 0.00000 0.00000 -0.00002 -0.00002 -1.09236 D18 3.12588 0.00000 0.00000 -0.00001 -0.00001 3.12587 D19 2.95944 0.00000 0.00000 -0.00001 -0.00001 2.95942 D20 0.85181 0.00000 0.00000 -0.00002 -0.00002 0.85179 D21 -1.21315 0.00000 0.00000 -0.00001 -0.00001 -1.21316 D22 -1.23155 0.00000 0.00000 -0.00002 -0.00002 -1.23157 D23 2.94401 0.00000 0.00000 -0.00002 -0.00002 2.94399 D24 0.87904 0.00000 0.00000 -0.00001 -0.00001 0.87903 D25 -0.07444 0.00000 0.00000 -0.00001 -0.00001 -0.07445 D26 3.08871 0.00000 0.00000 0.00001 0.00001 3.08872 D27 -1.57552 0.00000 0.00000 0.00001 0.00001 -1.57551 D28 1.86522 0.00000 0.00000 0.00000 0.00000 1.86522 D29 -1.25481 0.00000 0.00000 0.00002 0.00002 -1.25480 D30 -2.73467 0.00000 0.00000 0.00001 0.00001 -2.73466 D31 0.42848 0.00000 0.00000 0.00002 0.00002 0.42851 D32 2.04744 0.00000 0.00000 0.00002 0.00002 2.04746 D33 -1.01528 0.00000 0.00000 -0.00001 -0.00001 -1.01529 D34 1.09236 0.00000 0.00000 -0.00002 -0.00002 1.09234 D35 -3.12589 0.00000 0.00000 0.00000 0.00000 -3.12589 D36 -2.95943 0.00000 0.00000 -0.00001 -0.00001 -2.95944 D37 -0.85180 0.00000 0.00000 -0.00001 -0.00001 -0.85181 D38 1.21314 0.00000 0.00000 0.00000 0.00000 1.21314 D39 1.23156 0.00000 0.00000 -0.00001 -0.00001 1.23155 D40 -2.94399 0.00000 0.00000 -0.00002 -0.00002 -2.94401 D41 -0.87905 0.00000 0.00000 0.00000 0.00000 -0.87905 D42 1.95578 0.00000 0.00000 0.00001 0.00001 1.95579 D43 -1.76714 0.00000 0.00000 0.00000 0.00000 -1.76714 D44 0.12233 0.00000 0.00000 0.00000 0.00000 0.12233 D45 -3.03851 0.00000 0.00000 -0.00001 -0.00001 -3.03852 D46 1.71365 0.00000 0.00000 0.00000 0.00000 1.71365 D47 0.10015 0.00000 0.00000 -0.00002 -0.00002 0.10013 D48 -1.78342 0.00000 0.00000 -0.00003 -0.00003 -1.78345 D49 2.37811 0.00000 0.00000 -0.00002 -0.00002 2.37809 D50 -0.12233 0.00000 0.00000 0.00000 0.00000 -0.12233 D51 3.03851 0.00000 0.00000 0.00000 0.00000 3.03851 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D53 -2.89054 0.00000 0.00000 0.00001 0.00001 -2.89053 D54 2.89054 0.00000 0.00000 -0.00001 -0.00001 2.89053 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 1.18205 0.00000 0.00000 0.00000 0.00000 1.18205 D57 -0.62120 0.00000 0.00000 -0.00001 -0.00001 -0.62121 D58 1.59384 0.00000 0.00000 0.00000 0.00000 1.59384 D59 2.97008 0.00000 0.00000 -0.00001 -0.00001 2.97007 D60 -1.70712 0.00000 0.00000 0.00001 0.00001 -1.70711 D61 2.77282 0.00000 0.00000 0.00000 0.00000 2.77282 D62 -1.29533 0.00000 0.00000 0.00001 0.00001 -1.29532 D63 0.08091 0.00000 0.00000 0.00000 0.00000 0.08091 D64 -1.18206 0.00000 0.00000 0.00001 0.00001 -1.18205 D65 0.62120 0.00000 0.00000 0.00000 0.00000 0.62120 D66 -2.97008 0.00000 0.00000 -0.00001 -0.00001 -2.97009 D67 1.70711 0.00000 0.00000 0.00000 0.00000 1.70712 D68 -2.77281 0.00000 0.00000 -0.00001 -0.00001 -2.77282 D69 -0.08091 0.00000 0.00000 -0.00001 -0.00001 -0.08092 D70 1.17160 0.00000 0.00000 0.00001 0.00001 1.17161 D71 -1.02917 0.00000 0.00000 0.00003 0.00003 -1.02915 D72 -3.02100 0.00000 0.00000 0.00002 0.00002 -3.02097 D73 -0.58794 0.00000 0.00000 0.00001 0.00001 -0.58792 D74 -2.78871 0.00000 0.00000 0.00002 0.00002 -2.78868 D75 1.50265 0.00000 0.00000 0.00002 0.00002 1.50268 D76 2.98792 0.00000 0.00000 0.00001 0.00001 2.98793 D77 0.78715 0.00000 0.00000 0.00003 0.00003 0.78717 D78 -1.20468 0.00000 0.00000 0.00002 0.00002 -1.20466 D79 -1.17163 0.00000 0.00000 0.00001 0.00001 -1.17162 D80 1.02914 0.00000 0.00000 0.00001 0.00001 1.02915 D81 3.02096 0.00000 0.00000 0.00001 0.00001 3.02098 D82 0.58790 0.00000 0.00000 0.00002 0.00002 0.58792 D83 2.78867 0.00000 0.00000 0.00001 0.00001 2.78868 D84 -1.50269 0.00000 0.00000 0.00001 0.00001 -1.50267 D85 -1.27169 0.00000 0.00000 0.00002 0.00002 -1.27167 D86 0.92908 0.00000 0.00000 0.00001 0.00001 0.92909 D87 2.92090 0.00000 0.00000 0.00002 0.00002 2.92092 D88 -2.98793 0.00000 0.00000 0.00001 0.00001 -2.98793 D89 -0.78716 0.00000 0.00000 0.00000 0.00000 -0.78716 D90 1.20466 0.00000 0.00000 0.00001 0.00001 1.20467 D91 -1.91395 0.00000 0.00000 -0.00001 -0.00001 -1.91396 D92 0.23501 0.00000 0.00000 -0.00002 -0.00002 0.23499 D93 2.26423 0.00000 0.00000 0.00000 0.00000 2.26422 D94 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D95 2.19263 0.00000 0.00000 -0.00003 -0.00003 2.19260 D96 -2.06242 0.00000 0.00000 -0.00003 -0.00003 -2.06245 D97 -2.19257 0.00000 0.00000 -0.00002 -0.00002 -2.19260 D98 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D99 2.02816 0.00000 0.00000 -0.00003 -0.00003 2.02813 D100 2.06248 0.00000 0.00000 -0.00002 -0.00002 2.06246 D101 -2.02810 0.00000 0.00000 -0.00003 -0.00003 -2.02813 D102 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D103 -0.77949 0.00000 0.00000 0.00001 0.00001 -0.77948 D104 1.43255 0.00000 0.00000 0.00002 0.00002 1.43256 D105 -2.78253 0.00000 0.00000 0.00001 0.00001 -2.78251 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000058 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.680188D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 1.3356 1.5398 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4794 1.4912 1.5207 -DE/DX = 0.0 ! ! R3 R(1,10) 2.2906 2.1261 1.5624 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0801 1.0822 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4794 1.4912 1.5207 -DE/DX = 0.0 ! ! R6 R(2,11) 2.2906 2.11 1.5624 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0801 1.0822 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4002 1.3937 1.393 -DE/DX = 0.0 ! ! R9 R(3,6) 1.2021 1.1978 1.1976 -DE/DX = 0.0 ! ! R10 R(3,22) 2.5296 1.2832 2.6337 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4002 1.3937 1.393 -DE/DX = 0.0 ! ! R12 R(5,7) 1.2021 1.1978 1.1976 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4034 1.5357 1.3389 -DE/DX = 0.0 ! ! R14 R(8,11) 1.3914 1.3433 1.5149 -DE/DX = 0.0 ! ! R15 R(8,17) 1.0877 1.0878 1.0866 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3914 1.3433 1.5149 -DE/DX = 0.0 ! ! R17 R(9,18) 1.0877 1.0878 1.0866 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5145 1.3408 1.5553 -DE/DX = 0.0 ! ! R19 R(10,19) 1.0875 1.0879 1.0927 -DE/DX = 0.0 ! ! R20 R(11,12) 1.5145 1.5121 1.5553 -DE/DX = 0.0 ! ! R21 R(11,15) 2.5498 1.4021 2.1802 -DE/DX = 0.0 ! ! R22 R(11,16) 1.0875 1.0879 1.0927 -DE/DX = 0.0 ! ! R23 R(12,13) 1.5584 1.5399 1.5553 -DE/DX = 0.0 ! ! R24 R(12,22) 1.0935 1.1036 1.0961 -DE/DX = 0.0 ! ! R25 R(12,23) 1.0979 1.0964 1.094 -DE/DX = 0.0 ! ! R26 R(13,20) 1.0935 1.0964 1.0961 -DE/DX = 0.0 ! ! R27 R(13,21) 1.0979 1.1036 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.2876 108.1346 104.4989 -DE/DX = 0.0 ! ! A2 A(2,1,10) 106.9643 103.641 109.7186 -DE/DX = 0.0 ! ! A3 A(2,1,14) 126.3847 129.8201 112.7261 -DE/DX = 0.0 ! ! A4 A(5,1,10) 99.2944 123.0784 113.1838 -DE/DX = 0.0 ! ! A5 A(5,1,14) 119.2492 122.0453 107.6929 -DE/DX = 0.0 ! ! A6 A(10,1,14) 91.0178 49.3485 109.0195 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.288 108.1346 104.4989 -DE/DX = 0.0 ! ! A8 A(1,2,11) 106.963 118.3753 109.7185 -DE/DX = 0.0 ! ! A9 A(1,2,15) 126.3854 129.82 112.726 -DE/DX = 0.0 ! ! A10 A(3,2,11) 99.2946 117.8022 113.1838 -DE/DX = 0.0 ! ! A11 A(3,2,15) 119.2492 122.0454 107.6929 -DE/DX = 0.0 ! ! A12 A(11,2,15) 91.0169 36.7887 109.0195 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.0561 107.5561 109.8091 -DE/DX = 0.0 ! ! A14 A(2,3,6) 130.4419 129.7372 128.8535 -DE/DX = 0.0 ! ! A15 A(2,3,22) 92.534 65.5302 79.2554 -DE/DX = 0.0 ! ! A16 A(4,3,6) 121.4907 122.7067 121.3348 -DE/DX = 0.0 ! ! A17 A(4,3,22) 85.4188 111.5356 96.6026 -DE/DX = 0.0 ! ! A18 A(6,3,22) 90.4541 93.9852 93.7967 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.8155 108.6188 111.3831 -DE/DX = 0.0 ! ! A20 A(1,5,4) 108.0562 107.5559 109.8091 -DE/DX = 0.0 ! ! A21 A(1,5,7) 130.4419 129.7378 128.8535 -DE/DX = 0.0 ! ! A22 A(4,5,7) 121.4906 122.7063 121.3348 -DE/DX = 0.0 ! ! A23 A(9,8,11) 118.5754 115.9909 114.4746 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.6481 115.8231 124.0828 -DE/DX = 0.0 ! ! A25 A(11,8,17) 120.1776 120.7269 121.4362 -DE/DX = 0.0 ! ! A26 A(8,9,10) 118.5761 116.0503 114.4745 -DE/DX = 0.0 ! ! A27 A(8,9,18) 119.6476 121.5921 124.0829 -DE/DX = 0.0 ! ! A28 A(10,9,18) 120.1773 120.7269 121.4362 -DE/DX = 0.0 ! ! A29 A(1,10,9) 94.7882 90.1221 106.4812 -DE/DX = 0.0 ! ! A30 A(1,10,13) 99.1639 64.1697 108.8262 -DE/DX = 0.0 ! ! A31 A(1,10,19) 98.359 104.3926 109.6831 -DE/DX = 0.0 ! ! A32 A(9,10,13) 119.3295 120.6057 107.6618 -DE/DX = 0.0 ! ! A33 A(9,10,19) 119.6429 120.8025 113.1241 -DE/DX = 0.0 ! ! A34 A(13,10,19) 116.1115 117.2803 110.8868 -DE/DX = 0.0 ! ! A35 A(2,11,8) 94.7883 105.2792 106.4813 -DE/DX = 0.0 ! ! A36 A(2,11,12) 99.163 54.1927 108.8261 -DE/DX = 0.0 ! ! A37 A(2,11,16) 98.3591 105.3334 109.6831 -DE/DX = 0.0 ! ! A38 A(8,11,12) 119.3301 120.4171 107.6617 -DE/DX = 0.0 ! ! A39 A(8,11,15) 86.2826 98.5693 94.6702 -DE/DX = 0.0 ! ! A40 A(8,11,16) 119.6438 120.8025 113.1241 -DE/DX = 0.0 ! ! A41 A(12,11,15) 123.66 80.9038 137.0608 -DE/DX = 0.0 ! ! A42 A(12,11,16) 116.1102 118.6586 110.8868 -DE/DX = 0.0 ! ! A43 A(15,11,16) 82.2061 86.8974 92.0997 -DE/DX = 0.0 ! ! A44 A(11,12,13) 112.8477 111.9151 109.5101 -DE/DX = 0.0 ! ! A45 A(11,12,22) 110.8142 114.7742 109.8808 -DE/DX = 0.0 ! ! A46 A(11,12,23) 106.4402 103.1826 108.7097 -DE/DX = 0.0 ! ! A47 A(13,12,22) 111.6847 115.7317 111.2886 -DE/DX = 0.0 ! ! A48 A(13,12,23) 109.2159 102.0931 110.8313 -DE/DX = 0.0 ! ! A49 A(22,12,23) 105.4169 107.35 106.5522 -DE/DX = 0.0 ! ! A50 A(10,13,12) 112.8479 122.6373 109.5101 -DE/DX = 0.0 ! ! A51 A(10,13,20) 110.815 121.725 109.8808 -DE/DX = 0.0 ! ! A52 A(10,13,21) 106.4399 79.8034 108.7097 -DE/DX = 0.0 ! ! A53 A(12,13,20) 111.6841 109.9381 111.2885 -DE/DX = 0.0 ! ! A54 A(12,13,21) 109.2158 109.5333 110.8313 -DE/DX = 0.0 ! ! A55 A(20,13,21) 105.4169 105.9658 106.5522 -DE/DX = 0.0 ! ! A56 A(2,15,11) 63.9242 115.679 42.6495 -DE/DX = 0.0 ! ! A57 A(3,22,12) 106.5286 144.4455 97.7455 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0004 0.0 -0.0001 -DE/DX = 0.0 ! ! D2 D(5,1,2,11) -105.7706 -137.284 -121.6446 -DE/DX = 0.0 ! ! D3 D(5,1,2,15) 149.8813 180.0 116.6568 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 105.77 132.103 121.6444 -DE/DX = 0.0 ! ! D5 D(10,1,2,11) -0.0002 -5.181 -0.0001 -DE/DX = 0.0 ! ! D6 D(10,1,2,15) -104.3483 -47.897 -121.6987 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -149.88 180.0 -116.657 -DE/DX = 0.0 ! ! D8 D(14,1,2,11) 104.3497 42.716 121.6985 -DE/DX = 0.0 ! ! D9 D(14,1,2,15) 0.0017 0.0 -0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 4.2659 0.0 0.1725 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -176.9699 -180.0 179.5827 -DE/DX = 0.0 ! ! D12 D(10,1,5,4) -106.8699 -120.6302 -119.159 -DE/DX = 0.0 ! ! D13 D(10,1,5,7) 71.8943 59.3698 60.2512 -DE/DX = 0.0 ! ! D14 D(14,1,5,4) 156.6834 180.0 120.2611 -DE/DX = 0.0 ! ! D15 D(14,1,5,7) -24.5523 0.0 -60.3287 -DE/DX = 0.0 ! ! D16 D(2,1,10,9) 58.1714 60.4701 55.5983 -DE/DX = 0.0 ! ! D17 D(2,1,10,13) -62.5866 -63.9051 -60.1965 -DE/DX = 0.0 ! ! D18 D(2,1,10,19) 179.0996 -177.5771 178.3365 -DE/DX = 0.0 ! ! D19 D(5,1,10,9) 169.5632 -176.8253 171.8821 -DE/DX = 0.0 ! ! D20 D(5,1,10,13) 48.8051 58.7994 56.0873 -DE/DX = 0.0 ! ! D21 D(5,1,10,19) -69.5086 -54.8725 -65.3797 -DE/DX = 0.0 ! ! D22 D(14,1,10,9) -70.5627 -70.8435 -68.2943 -DE/DX = 0.0 ! ! D23 D(14,1,10,13) 168.6792 164.7812 175.9109 -DE/DX = 0.0 ! ! D24 D(14,1,10,19) 50.3654 51.1093 54.4438 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -4.2652 0.0 -0.1723 -DE/DX = 0.0 ! ! D26 D(1,2,3,6) 176.97 -180.0 -179.5827 -DE/DX = 0.0 ! ! D27 D(1,2,3,22) -90.2705 -106.2022 -93.3851 -DE/DX = 0.0 ! ! D28 D(11,2,3,4) 106.8693 137.5651 119.1592 -DE/DX = 0.0 ! ! D29 D(11,2,3,6) -71.8955 -42.4349 -60.2512 -DE/DX = 0.0 ! ! D30 D(15,2,3,4) -156.6849 180.0 -120.2609 -DE/DX = 0.0 ! ! D31 D(15,2,3,6) 24.5503 0.0 60.3287 -DE/DX = 0.0 ! ! D32 D(15,2,3,22) 117.3098 73.7978 146.5263 -DE/DX = 0.0 ! ! D33 D(1,2,11,8) -58.1712 -40.4854 -55.5981 -DE/DX = 0.0 ! ! D34 D(1,2,11,12) 62.5874 76.264 60.1966 -DE/DX = 0.0 ! ! D35 D(1,2,11,16) -179.1003 -169.1926 -178.3363 -DE/DX = 0.0 ! ! D36 D(3,2,11,8) -169.5631 -173.6996 -171.882 -DE/DX = 0.0 ! ! D37 D(3,2,11,12) -48.8045 -56.9502 -56.0872 -DE/DX = 0.0 ! ! D38 D(3,2,11,16) 69.5078 57.5931 65.3799 -DE/DX = 0.0 ! ! D39 D(15,2,11,8) 70.563 79.0538 68.2944 -DE/DX = 0.0 ! ! D40 D(15,2,11,12) -168.6784 -164.1969 -175.9108 -DE/DX = 0.0 ! ! D41 D(15,2,11,16) -50.3661 -49.6535 -54.4437 -DE/DX = 0.0 ! ! D42 D(1,2,15,11) 112.0579 85.311 122.0934 -DE/DX = 0.0 ! ! D43 D(3,2,15,11) -101.2495 -94.689 -123.1651 -DE/DX = 0.0 ! ! D44 D(2,3,4,5) 7.0088 0.0 0.2961 -DE/DX = 0.0 ! ! D45 D(6,3,4,5) -174.0937 180.0 179.7585 -DE/DX = 0.0 ! ! D46 D(22,3,4,5) 98.1851 69.9888 81.2177 -DE/DX = 0.0 ! ! D47 D(2,3,22,12) 5.7381 13.633 6.704 -DE/DX = 0.0 ! ! D48 D(4,3,22,12) -102.1826 -86.5438 -102.2781 -DE/DX = 0.0 ! ! D49 D(6,3,22,12) 136.2557 145.8818 135.558 -DE/DX = 0.0 ! ! D50 D(3,4,5,1) -7.009 0.0 -0.2962 -DE/DX = 0.0 ! ! D51 D(3,4,5,7) 174.0939 180.0 -179.7584 -DE/DX = 0.0 ! ! D52 D(11,8,9,10) 0.0002 42.6924 0.0001 -DE/DX = 0.0 ! ! D53 D(11,8,9,18) -165.6157 -151.7716 179.0861 -DE/DX = 0.0 ! ! D54 D(17,8,9,10) 165.6158 -167.147 -179.0862 -DE/DX = 0.0 ! ! D55 D(17,8,9,18) -0.0001 -1.611 -0.0001 -DE/DX = 0.0 ! ! D56 D(9,8,11,2) 67.7266 28.8493 58.5828 -DE/DX = 0.0 ! ! D57 D(9,8,11,12) -35.592 -28.2684 -57.9926 -DE/DX = 0.0 ! ! D58 D(9,8,11,15) 91.3205 56.1694 84.8389 -DE/DX = 0.0 ! ! D59 D(9,8,11,16) 170.173 147.6658 179.1319 -DE/DX = 0.0 ! ! D60 D(17,8,11,2) -97.8107 -119.7492 -122.3042 -DE/DX = 0.0 ! ! D61 D(17,8,11,12) 158.8708 -176.8669 121.1204 -DE/DX = 0.0 ! ! D62 D(17,8,11,15) -74.2167 -92.4291 -96.0481 -DE/DX = 0.0 ! ! D63 D(17,8,11,16) 4.6358 -0.9327 -1.7551 -DE/DX = 0.0 ! ! D64 D(8,9,10,1) -67.727 -88.3647 -58.5829 -DE/DX = 0.0 ! ! D65 D(8,9,10,13) 35.5923 -28.694 57.9925 -DE/DX = 0.0 ! ! D66 D(8,9,10,19) -170.173 164.738 -179.132 -DE/DX = 0.0 ! ! D67 D(18,9,10,1) 97.8104 105.965 122.3043 -DE/DX = 0.0 ! ! D68 D(18,9,10,13) -158.8703 165.6357 -121.1204 -DE/DX = 0.0 ! ! D69 D(18,9,10,19) -4.6356 -0.9323 1.7552 -DE/DX = 0.0 ! ! D70 D(1,10,13,12) 67.1277 75.6103 60.0672 -DE/DX = 0.0 ! ! D71 D(1,10,13,20) -58.9672 -75.0831 -62.4612 -DE/DX = 0.0 ! ! D72 D(1,10,13,21) -173.0904 -177.638 -178.7128 -DE/DX = 0.0 ! ! D73 D(9,10,13,12) -33.6862 2.085 -54.9645 -DE/DX = 0.0 ! ! D74 D(9,10,13,20) -159.781 -148.6083 -177.4929 -DE/DX = 0.0 ! ! D75 D(9,10,13,21) 86.0957 108.8367 66.2554 -DE/DX = 0.0 ! ! D76 D(19,10,13,12) 171.1949 169.112 -179.2034 -DE/DX = 0.0 ! ! D77 D(19,10,13,20) 45.1001 18.4186 58.2682 -DE/DX = 0.0 ! ! D78 D(19,10,13,21) -69.0232 -84.1363 -57.9834 -DE/DX = 0.0 ! ! D79 D(2,11,12,13) -67.1294 -84.311 -60.0672 -DE/DX = 0.0 ! ! D80 D(2,11,12,22) 58.9655 50.2027 62.4613 -DE/DX = 0.0 ! ! D81 D(2,11,12,23) 173.0885 166.6531 178.7129 -DE/DX = 0.0 ! ! D82 D(8,11,12,13) 33.6843 3.01 54.9646 -DE/DX = 0.0 ! ! D83 D(8,11,12,22) 159.7792 137.5236 177.4931 -DE/DX = 0.0 ! ! D84 D(8,11,12,23) -86.0978 -106.0259 -66.2554 -DE/DX = 0.0 ! ! D85 D(15,11,12,13) -72.8627 -91.6355 -62.9146 -DE/DX = 0.0 ! ! D86 D(15,11,12,22) 53.2322 42.8782 59.6139 -DE/DX = 0.0 ! ! D87 D(15,11,12,23) 167.3552 159.3286 175.8654 -DE/DX = 0.0 ! ! D88 D(16,11,12,13) -171.196 -173.0103 179.2033 -DE/DX = 0.0 ! ! D89 D(16,11,12,22) -45.1011 -38.4966 -58.2682 -DE/DX = 0.0 ! ! D90 D(16,11,12,23) 69.0219 77.9538 57.9834 -DE/DX = 0.0 ! ! D91 D(8,11,15,2) -109.6613 -106.7055 -116.6338 -DE/DX = 0.0 ! ! D92 D(12,11,15,2) 13.4649 12.9248 5.6861 -DE/DX = 0.0 ! ! D93 D(16,11,15,2) 129.7306 132.6004 129.9572 -DE/DX = 0.0 ! ! D94 D(11,12,13,10) 0.0014 12.102 -0.0001 -DE/DX = 0.0 ! ! D95 D(11,12,13,20) 125.6286 165.8134 121.6857 -DE/DX = 0.0 ! ! D96 D(11,12,13,21) -118.1682 -78.1361 -119.9292 -DE/DX = 0.0 ! ! D97 D(22,12,13,10) -125.6252 -121.9486 -121.6859 -DE/DX = 0.0 ! ! D98 D(22,12,13,20) 0.0021 31.7628 -0.0001 -DE/DX = 0.0 ! ! D99 D(22,12,13,21) 116.2053 147.8134 118.385 -DE/DX = 0.0 ! ! D100 D(23,12,13,10) 118.1712 121.8322 119.929 -DE/DX = 0.0 ! ! D101 D(23,12,13,20) -116.2015 -84.4564 -118.3852 -DE/DX = 0.0 ! ! D102 D(23,12,13,21) 0.0017 31.5942 -0.0001 -DE/DX = 0.0 ! ! D103 D(11,12,22,3) -44.6615 -73.9512 -35.0978 -DE/DX = 0.0 ! ! D104 D(13,12,22,3) 82.0789 58.7942 86.3721 -DE/DX = 0.0 ! ! D105 D(23,12,22,3) -159.427 172.0115 -152.6994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627097 0.782988 0.176715 2 6 0 -1.626781 -0.100536 0.594021 3 6 0 -0.955713 -1.327558 1.076484 4 8 0 0.418541 -1.189659 0.846474 5 6 0 0.672781 0.111704 0.396700 6 8 0 -1.413155 -2.324575 1.568264 7 8 0 1.794484 0.510330 0.229292 8 6 0 -2.987835 0.307901 -1.792532 9 6 0 -1.984174 1.194924 -2.211473 10 6 0 -0.656138 0.791484 -2.113655 11 6 0 -2.611697 -0.936831 -1.297370 12 6 0 -1.415549 -1.644228 -1.899551 13 6 0 -0.301099 -0.659272 -2.364762 14 1 0 -0.674657 1.861800 0.200508 15 1 0 -2.590771 0.168331 1.000340 16 1 0 -3.354038 -1.572906 -0.821020 17 1 0 -3.999878 0.675013 -1.637336 18 1 0 -2.226658 2.242171 -2.377503 19 1 0 0.139187 1.514421 -2.279162 20 1 0 0.666979 -0.905081 -1.919571 21 1 0 -0.158231 -0.761096 -3.448585 22 1 0 -1.025378 -2.400762 -1.213097 23 1 0 -1.789498 -2.202857 -2.767622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397902 0.000000 3 C 2.317752 1.479420 0.000000 4 O 2.330938 2.330936 1.400177 0.000000 5 C 1.479425 2.317751 2.277186 1.400171 0.000000 6 O 3.494459 2.437444 1.202142 2.272471 3.414550 7 O 2.437449 3.494459 3.414550 2.272465 1.202142 8 C 3.110743 2.777576 3.877563 4.561845 4.269818 9 C 2.777551 3.110747 4.269814 4.561832 3.877544 10 C 2.290570 3.011538 3.841494 3.720514 2.920619 11 C 3.011535 2.290592 2.920640 3.720528 3.841497 12 C 3.289971 2.940324 3.027956 3.333342 3.566117 13 C 2.940322 3.289988 3.566133 3.333351 3.027957 14 H 1.080122 2.216338 3.319387 3.305110 2.217412 15 H 2.216344 1.080121 2.217408 3.305113 3.319392 16 H 3.739241 2.674628 3.068010 4.142435 4.531670 17 H 3.831200 3.348436 4.543353 5.400809 5.127219 18 H 3.348409 3.831199 5.127211 5.400793 4.543330 19 H 2.674605 3.739239 4.531667 4.142425 3.067992 20 H 2.986406 3.496681 3.433361 2.791722 2.529624 21 H 3.968227 4.351510 4.629590 4.354751 4.029712 22 H 3.496637 2.986370 2.529586 2.791685 3.433319 23 H 4.351501 3.968233 4.029702 4.354732 4.629573 6 7 8 9 10 6 O 0.000000 7 O 4.485363 0.000000 8 C 4.550220 5.196087 0.000000 9 C 5.196090 4.550194 1.403444 0.000000 10 C 4.882564 3.402058 2.402869 1.391406 0.000000 11 C 3.402087 4.882562 1.391410 2.402863 2.734521 12 C 3.533924 4.413435 2.508853 2.912287 2.560320 13 C 4.413457 3.533915 2.912287 2.508841 1.514530 14 H 4.465632 2.814952 3.426018 2.824395 2.549758 15 H 2.814942 4.465640 2.824407 3.426018 3.718614 16 H 3.168708 5.652461 2.148343 3.386853 3.813124 17 H 5.095541 6.089832 1.087699 2.159399 3.379503 18 H 6.089831 5.095511 2.159394 1.087700 2.154214 19 H 5.652463 3.168683 3.386851 2.148330 1.087461 20 H 4.301967 2.809318 3.852938 3.394679 2.160241 21 H 5.402599 4.353895 3.448466 2.947971 2.107238 22 H 2.809296 4.301926 3.394678 3.852922 3.337331 23 H 4.353890 5.402574 2.948002 3.448495 3.267760 11 12 13 14 15 11 C 0.000000 12 C 1.514531 0.000000 13 C 2.560318 1.558383 0.000000 14 H 3.718615 4.153480 3.616069 0.000000 15 H 2.549763 3.616059 4.153485 2.679377 0.000000 16 H 1.087461 2.219472 3.540947 4.474350 2.632838 17 H 2.154220 3.482297 3.998804 3.980355 3.033092 18 H 3.379497 3.998804 3.482285 3.033072 3.980354 19 H 3.813124 3.540956 2.219486 2.632826 4.474345 20 H 3.337344 2.209901 1.093524 3.735017 4.504557 21 H 3.267737 2.181805 1.097930 4.523511 5.154999 22 H 2.160233 1.093525 2.209910 4.504522 3.734970 23 H 2.107243 1.097931 2.181807 5.155007 4.523506 16 17 18 19 20 16 H 0.000000 17 H 2.477221 0.000000 18 H 4.271820 2.479545 0.000000 19 H 4.884709 4.271815 2.477198 0.000000 20 H 4.221539 4.935171 4.299771 2.502371 0.000000 21 H 4.216197 4.483446 3.800687 2.575652 1.743441 22 H 2.502344 4.299770 4.935154 4.221536 2.366483 23 H 2.575633 3.800719 4.483479 4.216228 2.904771 21 22 23 21 H 0.000000 22 H 2.904798 0.000000 23 H 2.281100 1.743443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413867 -0.698947 -1.113240 2 6 0 0.413883 0.698955 -1.113240 3 6 0 1.486334 1.138588 -0.193862 4 8 0 2.035993 -0.000012 0.407768 5 6 0 1.486318 -1.138597 -0.193863 6 8 0 1.876977 2.242674 0.077315 7 8 0 1.876943 -2.242689 0.077316 8 6 0 -2.332977 0.701731 -0.701323 9 6 0 -2.332970 -0.701713 -0.701326 10 6 0 -1.410473 -1.367256 0.099962 11 6 0 -1.410475 1.367265 0.099974 12 6 0 -1.034819 0.779192 1.444167 13 6 0 -1.034836 -0.779191 1.444164 14 1 0 0.126825 -1.339676 -1.934054 15 1 0 0.126836 1.339700 -1.934039 16 1 0 -1.284384 2.442360 -0.004158 17 1 0 -2.870274 1.239784 -1.479077 18 1 0 -2.870265 -1.239761 -1.479085 19 1 0 -1.284392 -2.442350 -0.004196 20 1 0 -0.080069 -1.183247 1.791946 21 1 0 -1.783353 -1.140542 2.161519 22 1 0 -0.080033 1.183236 1.791914 23 1 0 -1.783308 1.140558 2.161545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958772 0.8576528 0.6606230 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20307 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19721 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27932 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60040 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73253 0.76276 0.76493 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03241 1.07039 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13319 1.16470 1.17526 1.21530 1.22877 Alpha virt. eigenvalues -- 1.24037 1.27617 1.33207 1.35505 1.38809 Alpha virt. eigenvalues -- 1.38851 1.39708 1.43767 1.47163 1.47351 Alpha virt. eigenvalues -- 1.48137 1.50626 1.51623 1.60111 1.62368 Alpha virt. eigenvalues -- 1.68558 1.70753 1.71615 1.73487 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78512 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85175 1.87087 1.89812 Alpha virt. eigenvalues -- 1.94859 1.95140 1.95990 1.98227 1.98761 Alpha virt. eigenvalues -- 2.04132 2.04614 2.06699 2.09127 2.09853 Alpha virt. eigenvalues -- 2.14602 2.15955 2.22484 2.22932 2.25725 Alpha virt. eigenvalues -- 2.25856 2.28492 2.29266 2.30830 2.36276 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42319 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55808 2.58304 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65992 2.67469 2.69512 2.70050 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82335 2.90362 2.91250 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09370 3.14510 3.23548 Alpha virt. eigenvalues -- 4.04691 4.11119 4.12093 4.20150 4.28984 Alpha virt. eigenvalues -- 4.29799 4.37615 4.39941 4.48850 4.55245 Alpha virt. eigenvalues -- 4.58703 4.73812 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385459 0.356865 -0.029124 -0.098227 0.327333 0.003832 2 C 0.356865 5.385453 0.327337 -0.098227 -0.029124 -0.074052 3 C -0.029124 0.327337 4.324116 0.209104 -0.024538 0.590930 4 O -0.098227 -0.098227 0.209104 8.376157 0.209107 -0.063852 5 C 0.327333 -0.029124 -0.024538 0.209107 4.324117 -0.000008 6 O 0.003832 -0.074052 0.590930 -0.063852 -0.000008 7.998515 7 O -0.074052 0.003832 -0.000008 -0.063853 0.590930 -0.000030 8 C -0.028564 -0.010268 0.000628 -0.000002 0.000411 0.000156 9 C -0.010269 -0.028564 0.000411 -0.000002 0.000629 0.000003 10 C 0.099046 -0.016544 -0.000146 -0.001346 -0.001988 0.000013 11 C -0.016544 0.099043 -0.001988 -0.001346 -0.000146 -0.000623 12 C -0.009483 -0.004648 -0.004080 0.001220 0.000600 -0.003710 13 C -0.004648 -0.009484 0.000600 0.001220 -0.004080 0.000024 14 H 0.365870 -0.031302 0.004090 0.002656 -0.029700 -0.000034 15 H -0.031302 0.365870 -0.029701 0.002656 0.004090 0.000190 16 H 0.001322 -0.011803 -0.000329 0.000042 -0.000007 0.002160 17 H -0.000162 0.000790 -0.000021 0.000000 0.000006 -0.000001 18 H 0.000790 -0.000162 0.000006 0.000000 -0.000021 0.000000 19 H -0.011803 0.001322 -0.000007 0.000042 -0.000329 0.000000 20 H -0.008219 0.000913 -0.000192 -0.000004 0.007963 -0.000013 21 H 0.001864 0.000118 -0.000058 0.000040 0.000185 -0.000001 22 H 0.000913 -0.008220 0.007964 -0.000004 -0.000192 0.004250 23 H 0.000118 0.001864 0.000185 0.000040 -0.000058 -0.000021 7 8 9 10 11 12 1 C -0.074052 -0.028564 -0.010269 0.099046 -0.016544 -0.009483 2 C 0.003832 -0.010268 -0.028564 -0.016544 0.099043 -0.004648 3 C -0.000008 0.000628 0.000411 -0.000146 -0.001988 -0.004080 4 O -0.063853 -0.000002 -0.000002 -0.001346 -0.001346 0.001220 5 C 0.590930 0.000411 0.000629 -0.001988 -0.000146 0.000600 6 O -0.000030 0.000156 0.000003 0.000013 -0.000623 -0.003710 7 O 7.998515 0.000003 0.000156 -0.000623 0.000013 0.000024 8 C 0.000003 4.899064 0.514822 -0.039102 0.538843 -0.031817 9 C 0.000156 0.514822 4.899070 0.538841 -0.039101 -0.029368 10 C -0.000623 -0.039102 0.538841 4.979789 -0.022525 -0.033534 11 C 0.000013 0.538843 -0.039101 -0.022525 4.979788 0.381306 12 C 0.000024 -0.031817 -0.029368 -0.033534 0.381306 5.081283 13 C -0.003710 -0.029367 -0.031818 0.381306 -0.033535 0.321504 14 H 0.000190 -0.000017 -0.004737 -0.010206 0.000915 0.000096 15 H -0.000034 -0.004736 -0.000017 0.000915 -0.010205 0.000908 16 H 0.000000 -0.039219 0.006560 0.000205 0.364983 -0.045514 17 H 0.000000 0.370492 -0.047983 0.005577 -0.048887 0.005150 18 H -0.000001 -0.047983 0.370492 -0.048888 0.005577 -0.000144 19 H 0.002160 0.006560 -0.039220 0.364984 0.000205 0.004806 20 H 0.004250 0.000809 0.003526 -0.031111 0.001458 -0.026269 21 H -0.000021 0.001710 -0.006106 -0.038407 0.001985 -0.032829 22 H -0.000013 0.003526 0.000809 0.001458 -0.031112 0.360082 23 H -0.000001 -0.006105 0.001709 0.001986 -0.038407 0.376815 13 14 15 16 17 18 1 C -0.004648 0.365870 -0.031302 0.001322 -0.000162 0.000790 2 C -0.009484 -0.031302 0.365870 -0.011803 0.000790 -0.000162 3 C 0.000600 0.004090 -0.029701 -0.000329 -0.000021 0.000006 4 O 0.001220 0.002656 0.002656 0.000042 0.000000 0.000000 5 C -0.004080 -0.029700 0.004090 -0.000007 0.000006 -0.000021 6 O 0.000024 -0.000034 0.000190 0.002160 -0.000001 0.000000 7 O -0.003710 0.000190 -0.000034 0.000000 0.000000 -0.000001 8 C -0.029367 -0.000017 -0.004736 -0.039219 0.370492 -0.047983 9 C -0.031818 -0.004737 -0.000017 0.006560 -0.047983 0.370492 10 C 0.381306 -0.010206 0.000915 0.000205 0.005577 -0.048888 11 C -0.033535 0.000915 -0.010205 0.364983 -0.048887 0.005577 12 C 0.321504 0.000096 0.000908 -0.045514 0.005150 -0.000144 13 C 5.081280 0.000908 0.000096 0.004806 -0.000144 0.005150 14 H 0.000908 0.528281 -0.002775 -0.000033 -0.000002 0.000776 15 H 0.000096 -0.002775 0.528280 -0.000684 0.000776 -0.000002 16 H 0.004806 -0.000033 -0.000684 0.562646 -0.006820 -0.000125 17 H -0.000144 -0.000002 0.000776 -0.006820 0.585940 -0.006812 18 H 0.005150 0.000776 -0.000002 -0.000125 -0.006812 0.585941 19 H -0.045513 -0.000684 -0.000033 -0.000003 -0.000125 -0.006820 20 H 0.360083 0.000148 -0.000021 -0.000129 0.000013 -0.000168 21 H 0.376815 -0.000035 0.000005 -0.000103 -0.000004 -0.000045 22 H -0.026268 -0.000021 0.000148 -0.000898 -0.000168 0.000013 23 H -0.032829 0.000005 -0.000035 -0.000810 -0.000045 -0.000004 19 20 21 22 23 1 C -0.011803 -0.008219 0.001864 0.000913 0.000118 2 C 0.001322 0.000913 0.000118 -0.008220 0.001864 3 C -0.000007 -0.000192 -0.000058 0.007964 0.000185 4 O 0.000042 -0.000004 0.000040 -0.000004 0.000040 5 C -0.000329 0.007963 0.000185 -0.000192 -0.000058 6 O 0.000000 -0.000013 -0.000001 0.004250 -0.000021 7 O 0.002160 0.004250 -0.000021 -0.000013 -0.000001 8 C 0.006560 0.000809 0.001710 0.003526 -0.006105 9 C -0.039220 0.003526 -0.006106 0.000809 0.001709 10 C 0.364984 -0.031111 -0.038407 0.001458 0.001986 11 C 0.000205 0.001458 0.001985 -0.031112 -0.038407 12 C 0.004806 -0.026269 -0.032829 0.360082 0.376815 13 C -0.045513 0.360083 0.376815 -0.026268 -0.032829 14 H -0.000684 0.000148 -0.000035 -0.000021 0.000005 15 H -0.000033 -0.000021 0.000005 0.000148 -0.000035 16 H -0.000003 -0.000129 -0.000103 -0.000898 -0.000810 17 H -0.000125 0.000013 -0.000004 -0.000168 -0.000045 18 H -0.006820 -0.000168 -0.000045 0.000013 -0.000004 19 H 0.562645 -0.000898 -0.000810 -0.000129 -0.000103 20 H -0.000898 0.544449 -0.035937 -0.008526 0.003827 21 H -0.000810 -0.035937 0.572291 0.003827 -0.012212 22 H -0.000129 -0.008526 0.003827 0.544450 -0.035937 23 H -0.000103 0.003827 -0.012212 -0.035937 0.572290 Mulliken charges: 1 1 C -0.221014 2 C -0.221011 3 C 0.624819 4 O -0.475422 5 C 0.624820 6 O -0.457727 7 O -0.457727 8 C -0.099842 9 C -0.099842 10 C -0.129700 11 C -0.129700 12 C -0.312398 13 C -0.312397 14 H 0.175611 15 H 0.175611 16 H 0.163752 17 H 0.142430 18 H 0.142429 19 H 0.163753 20 H 0.184049 21 H 0.167728 22 H 0.184050 23 H 0.167728 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045403 2 C -0.045400 3 C 0.624819 4 O -0.475422 5 C 0.624820 6 O -0.457727 7 O -0.457727 8 C 0.042588 9 C 0.042587 10 C 0.034053 11 C 0.034052 12 C 0.039380 13 C 0.039380 Electronic spatial extent (au): = 1897.9403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3050 Y= 0.0000 Z= -1.6315 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4259 YY= -81.7949 ZZ= -68.4206 XY= 0.0000 XZ= -1.7992 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2121 YY= -4.5811 ZZ= 8.7932 XY= 0.0000 XZ= -1.7992 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6058 YYY= 0.0004 ZZZ= 0.8657 XYY= -26.9242 XXY= -0.0004 XXZ= -10.7843 XZZ= 0.2121 YZZ= 0.0000 YYZ= -4.0869 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8836 YYYY= -844.9395 ZZZZ= -410.8853 XXXY= -0.0008 XXXZ= 8.2160 YYYX= 0.0002 YYYZ= 0.0002 ZZZX= 4.2197 ZZZY= 0.0001 XXYY= -374.7159 XXZZ= -253.6029 YYZZ= -189.1895 XXYZ= -0.0002 YYXZ= 0.9344 ZZXY= -0.0001 N-N= 8.141683481325D+02 E-N=-3.055689801870D+03 KE= 6.071046492234D+02 1\1\GINC-CX1-29-12-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\07-Feb-2 014\0\\# opt=(calcfc,qst2,tight) freq b3lyp/6-31g(d) geom=connectivity \\Title Card Required\\0,1\C,-0.6270965635,0.7829878169,0.1767145659\C ,-1.6267812141,-0.1005360784,0.5940214446\C,-0.9557131226,-1.327557701 6,1.0764841832\O,0.4185406778,-1.1896591497,0.8464735885\C,0.672781395 7,0.1117036856,0.3967002489\O,-1.4131552705,-2.3245753179,1.5682641332 \O,1.794483948,0.5103301713,0.2292922828\C,-2.9878345772,0.307900938,- 1.7925323335\C,-1.9841743013,1.194924358,-2.211472927\C,-0.6561383326, 0.7914841908,-2.1136553316\C,-2.6116974111,-0.9368308897,-1.2973702225 \C,-1.415548911,-1.6442278754,-1.8995510823\C,-0.3010994539,-0.6592720 011,-2.3647623798\H,-0.6746571684,1.8617995559,0.2005076743\H,-2.59077 11609,0.1683311321,1.0003400843\H,-3.3540384371,-1.5729061333,-0.82102 00554\H,-3.9998783949,0.6750132963,-1.6373361622\H,-2.2266576421,2.242 1713386,-2.3775032723\H,0.1391867065,1.514420763,-2.2791618959\H,0.666 9793032,-0.9050808852,-1.9195711359\H,-0.1582310688,-0.7610961497,-3.4 485846399\H,-1.0253783672,-2.4007621984,-1.2130970579\H,-1.7894981739, -2.2028573861,-2.7676217293\\Version=ES64L-G09RevD.01\State=1-A\HF=-61 2.679311\RMSD=5.351e-09\RMSF=1.661e-06\Dipole=-1.4347282,1.0091136,-1. 3005248\Quadrupole=-2.1860385,1.4116951,0.7743435,-2.4069501,-2.173619 8,4.4338724\PG=C01 [X(C10H10O3)]\\@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 2 hours 40 minutes 7.1 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 7 16:22:10 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,7=10,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6270965635,0.7829878169,0.1767145659 C,0,-1.6267812141,-0.1005360784,0.5940214446 C,0,-0.9557131226,-1.3275577016,1.0764841832 O,0,0.4185406778,-1.1896591497,0.8464735885 C,0,0.6727813957,0.1117036856,0.3967002489 O,0,-1.4131552705,-2.3245753179,1.5682641332 O,0,1.794483948,0.5103301713,0.2292922828 C,0,-2.9878345772,0.307900938,-1.7925323335 C,0,-1.9841743013,1.194924358,-2.211472927 C,0,-0.6561383326,0.7914841908,-2.1136553316 C,0,-2.6116974111,-0.9368308897,-1.2973702225 C,0,-1.415548911,-1.6442278754,-1.8995510823 C,0,-0.3010994539,-0.6592720011,-2.3647623798 H,0,-0.6746571684,1.8617995559,0.2005076743 H,0,-2.5907711609,0.1683311321,1.0003400843 H,0,-3.3540384371,-1.5729061333,-0.8210200554 H,0,-3.9998783949,0.6750132963,-1.6373361622 H,0,-2.2266576421,2.2421713386,-2.3775032723 H,0,0.1391867065,1.514420763,-2.2791618959 H,0,0.6669793032,-0.9050808852,-1.9195711359 H,0,-0.1582310688,-0.7610961497,-3.4485846399 H,0,-1.0253783672,-2.4007621984,-1.2130970579 H,0,-1.7894981739,-2.2028573861,-2.7676217293 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4794 calculate D2E/DX2 analytically ! ! R3 R(1,10) 2.2906 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.2906 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0801 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4002 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.2021 calculate D2E/DX2 analytically ! ! R10 R(3,22) 2.5296 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4002 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.2021 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.4034 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.3914 calculate D2E/DX2 analytically ! ! R15 R(8,17) 1.0877 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3914 calculate D2E/DX2 analytically ! ! R17 R(9,18) 1.0877 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5145 calculate D2E/DX2 analytically ! ! R19 R(10,19) 1.0875 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.5145 calculate D2E/DX2 analytically ! ! R21 R(11,15) 2.5498 calculate D2E/DX2 analytically ! ! R22 R(11,16) 1.0875 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.5584 calculate D2E/DX2 analytically ! ! R24 R(12,22) 1.0935 calculate D2E/DX2 analytically ! ! R25 R(12,23) 1.0979 calculate D2E/DX2 analytically ! ! R26 R(13,20) 1.0935 calculate D2E/DX2 analytically ! ! R27 R(13,21) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.2876 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 106.9643 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 126.3847 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 99.2944 calculate D2E/DX2 analytically ! ! A5 A(5,1,14) 119.2492 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 91.0178 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.288 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 106.963 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 126.3854 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 99.2946 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 119.2492 calculate D2E/DX2 analytically ! ! A12 A(11,2,15) 91.0169 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.0561 calculate D2E/DX2 analytically ! ! A14 A(2,3,6) 130.4419 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 92.534 calculate D2E/DX2 analytically ! ! A16 A(4,3,6) 121.4907 calculate D2E/DX2 analytically ! ! A17 A(4,3,22) 85.4188 calculate D2E/DX2 analytically ! ! A18 A(6,3,22) 90.4541 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 108.8155 calculate D2E/DX2 analytically ! ! A20 A(1,5,4) 108.0562 calculate D2E/DX2 analytically ! ! A21 A(1,5,7) 130.4419 calculate D2E/DX2 analytically ! ! A22 A(4,5,7) 121.4906 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 118.5754 calculate D2E/DX2 analytically ! ! A24 A(9,8,17) 119.6481 calculate D2E/DX2 analytically ! ! A25 A(11,8,17) 120.1776 calculate D2E/DX2 analytically ! ! A26 A(8,9,10) 118.5761 calculate D2E/DX2 analytically ! ! A27 A(8,9,18) 119.6476 calculate D2E/DX2 analytically ! ! A28 A(10,9,18) 120.1773 calculate D2E/DX2 analytically ! ! A29 A(1,10,9) 94.7882 calculate D2E/DX2 analytically ! ! A30 A(1,10,13) 99.1639 calculate D2E/DX2 analytically ! ! A31 A(1,10,19) 98.359 calculate D2E/DX2 analytically ! ! A32 A(9,10,13) 119.3295 calculate D2E/DX2 analytically ! ! A33 A(9,10,19) 119.6429 calculate D2E/DX2 analytically ! ! A34 A(13,10,19) 116.1115 calculate D2E/DX2 analytically ! ! A35 A(2,11,8) 94.7883 calculate D2E/DX2 analytically ! ! A36 A(2,11,12) 99.163 calculate D2E/DX2 analytically ! ! A37 A(2,11,16) 98.3591 calculate D2E/DX2 analytically ! ! A38 A(8,11,12) 119.3301 calculate D2E/DX2 analytically ! ! A39 A(8,11,15) 86.2826 calculate D2E/DX2 analytically ! ! A40 A(8,11,16) 119.6438 calculate D2E/DX2 analytically ! ! A41 A(12,11,15) 123.66 calculate D2E/DX2 analytically ! ! A42 A(12,11,16) 116.1102 calculate D2E/DX2 analytically ! ! A43 A(15,11,16) 82.2061 calculate D2E/DX2 analytically ! ! A44 A(11,12,13) 112.8477 calculate D2E/DX2 analytically ! ! A45 A(11,12,22) 110.8142 calculate D2E/DX2 analytically ! ! A46 A(11,12,23) 106.4402 calculate D2E/DX2 analytically ! ! A47 A(13,12,22) 111.6847 calculate D2E/DX2 analytically ! ! A48 A(13,12,23) 109.2159 calculate D2E/DX2 analytically ! ! A49 A(22,12,23) 105.4169 calculate D2E/DX2 analytically ! ! A50 A(10,13,12) 112.8479 calculate D2E/DX2 analytically ! ! A51 A(10,13,20) 110.815 calculate D2E/DX2 analytically ! ! A52 A(10,13,21) 106.4399 calculate D2E/DX2 analytically ! ! A53 A(12,13,20) 111.6841 calculate D2E/DX2 analytically ! ! A54 A(12,13,21) 109.2158 calculate D2E/DX2 analytically ! ! A55 A(20,13,21) 105.4169 calculate D2E/DX2 analytically ! ! A56 A(2,15,11) 63.9242 calculate D2E/DX2 analytically ! ! A57 A(3,22,12) 106.5286 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,11) -105.7706 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,15) 149.8813 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 105.77 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,11) -0.0002 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,15) -104.3483 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -149.88 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,11) 104.3497 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,15) 0.0017 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 4.2659 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) -176.9699 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,4) -106.8699 calculate D2E/DX2 analytically ! ! D13 D(10,1,5,7) 71.8943 calculate D2E/DX2 analytically ! ! D14 D(14,1,5,4) 156.6834 calculate D2E/DX2 analytically ! ! D15 D(14,1,5,7) -24.5523 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,9) 58.1714 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,13) -62.5866 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,19) 179.0996 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,9) 169.5632 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,13) 48.8051 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,19) -69.5086 calculate D2E/DX2 analytically ! ! D22 D(14,1,10,9) -70.5627 calculate D2E/DX2 analytically ! ! D23 D(14,1,10,13) 168.6792 calculate D2E/DX2 analytically ! ! D24 D(14,1,10,19) 50.3654 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -4.2652 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,6) 176.97 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,22) -90.2705 calculate D2E/DX2 analytically ! ! D28 D(11,2,3,4) 106.8693 calculate D2E/DX2 analytically ! ! D29 D(11,2,3,6) -71.8955 calculate D2E/DX2 analytically ! ! D30 D(15,2,3,4) -156.6849 calculate D2E/DX2 analytically ! ! D31 D(15,2,3,6) 24.5503 calculate D2E/DX2 analytically ! ! D32 D(15,2,3,22) 117.3098 calculate D2E/DX2 analytically ! ! D33 D(1,2,11,8) -58.1712 calculate D2E/DX2 analytically ! ! D34 D(1,2,11,12) 62.5874 calculate D2E/DX2 analytically ! ! D35 D(1,2,11,16) -179.1003 calculate D2E/DX2 analytically ! ! D36 D(3,2,11,8) -169.5631 calculate D2E/DX2 analytically ! ! D37 D(3,2,11,12) -48.8045 calculate D2E/DX2 analytically ! ! D38 D(3,2,11,16) 69.5078 calculate D2E/DX2 analytically ! ! D39 D(15,2,11,8) 70.563 calculate D2E/DX2 analytically ! ! D40 D(15,2,11,12) -168.6784 calculate D2E/DX2 analytically ! ! D41 D(15,2,11,16) -50.3661 calculate D2E/DX2 analytically ! ! D42 D(1,2,15,11) 112.0579 calculate D2E/DX2 analytically ! ! D43 D(3,2,15,11) -101.2495 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,5) 7.0088 calculate D2E/DX2 analytically ! ! D45 D(6,3,4,5) -174.0937 calculate D2E/DX2 analytically ! ! D46 D(22,3,4,5) 98.1851 calculate D2E/DX2 analytically ! ! D47 D(2,3,22,12) 5.7381 calculate D2E/DX2 analytically ! ! D48 D(4,3,22,12) -102.1826 calculate D2E/DX2 analytically ! ! D49 D(6,3,22,12) 136.2557 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,1) -7.009 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,7) 174.0939 calculate D2E/DX2 analytically ! ! D52 D(11,8,9,10) 0.0002 calculate D2E/DX2 analytically ! ! D53 D(11,8,9,18) -165.6157 calculate D2E/DX2 analytically ! ! D54 D(17,8,9,10) 165.6158 calculate D2E/DX2 analytically ! ! D55 D(17,8,9,18) -0.0001 calculate D2E/DX2 analytically ! ! D56 D(9,8,11,2) 67.7266 calculate D2E/DX2 analytically ! ! D57 D(9,8,11,12) -35.592 calculate D2E/DX2 analytically ! ! D58 D(9,8,11,15) 91.3205 calculate D2E/DX2 analytically ! ! D59 D(9,8,11,16) 170.173 calculate D2E/DX2 analytically ! ! D60 D(17,8,11,2) -97.8107 calculate D2E/DX2 analytically ! ! D61 D(17,8,11,12) 158.8708 calculate D2E/DX2 analytically ! ! D62 D(17,8,11,15) -74.2167 calculate D2E/DX2 analytically ! ! D63 D(17,8,11,16) 4.6358 calculate D2E/DX2 analytically ! ! D64 D(8,9,10,1) -67.727 calculate D2E/DX2 analytically ! ! D65 D(8,9,10,13) 35.5923 calculate D2E/DX2 analytically ! ! D66 D(8,9,10,19) -170.173 calculate D2E/DX2 analytically ! ! D67 D(18,9,10,1) 97.8104 calculate D2E/DX2 analytically ! ! D68 D(18,9,10,13) -158.8703 calculate D2E/DX2 analytically ! ! D69 D(18,9,10,19) -4.6356 calculate D2E/DX2 analytically ! ! D70 D(1,10,13,12) 67.1277 calculate D2E/DX2 analytically ! ! D71 D(1,10,13,20) -58.9672 calculate D2E/DX2 analytically ! ! D72 D(1,10,13,21) -173.0904 calculate D2E/DX2 analytically ! ! D73 D(9,10,13,12) -33.6862 calculate D2E/DX2 analytically ! ! D74 D(9,10,13,20) -159.781 calculate D2E/DX2 analytically ! ! D75 D(9,10,13,21) 86.0957 calculate D2E/DX2 analytically ! ! D76 D(19,10,13,12) 171.1949 calculate D2E/DX2 analytically ! ! D77 D(19,10,13,20) 45.1001 calculate D2E/DX2 analytically ! ! D78 D(19,10,13,21) -69.0232 calculate D2E/DX2 analytically ! ! D79 D(2,11,12,13) -67.1294 calculate D2E/DX2 analytically ! ! D80 D(2,11,12,22) 58.9655 calculate D2E/DX2 analytically ! ! D81 D(2,11,12,23) 173.0885 calculate D2E/DX2 analytically ! ! D82 D(8,11,12,13) 33.6843 calculate D2E/DX2 analytically ! ! D83 D(8,11,12,22) 159.7792 calculate D2E/DX2 analytically ! ! D84 D(8,11,12,23) -86.0978 calculate D2E/DX2 analytically ! ! D85 D(15,11,12,13) -72.8627 calculate D2E/DX2 analytically ! ! D86 D(15,11,12,22) 53.2322 calculate D2E/DX2 analytically ! ! D87 D(15,11,12,23) 167.3552 calculate D2E/DX2 analytically ! ! D88 D(16,11,12,13) -171.196 calculate D2E/DX2 analytically ! ! D89 D(16,11,12,22) -45.1011 calculate D2E/DX2 analytically ! ! D90 D(16,11,12,23) 69.0219 calculate D2E/DX2 analytically ! ! D91 D(8,11,15,2) -109.6613 calculate D2E/DX2 analytically ! ! D92 D(12,11,15,2) 13.4649 calculate D2E/DX2 analytically ! ! D93 D(16,11,15,2) 129.7306 calculate D2E/DX2 analytically ! ! D94 D(11,12,13,10) 0.0014 calculate D2E/DX2 analytically ! ! D95 D(11,12,13,20) 125.6286 calculate D2E/DX2 analytically ! ! D96 D(11,12,13,21) -118.1682 calculate D2E/DX2 analytically ! ! D97 D(22,12,13,10) -125.6252 calculate D2E/DX2 analytically ! ! D98 D(22,12,13,20) 0.0021 calculate D2E/DX2 analytically ! ! D99 D(22,12,13,21) 116.2053 calculate D2E/DX2 analytically ! ! D100 D(23,12,13,10) 118.1712 calculate D2E/DX2 analytically ! ! D101 D(23,12,13,20) -116.2015 calculate D2E/DX2 analytically ! ! D102 D(23,12,13,21) 0.0017 calculate D2E/DX2 analytically ! ! D103 D(11,12,22,3) -44.6615 calculate D2E/DX2 analytically ! ! D104 D(13,12,22,3) 82.0789 calculate D2E/DX2 analytically ! ! D105 D(23,12,22,3) -159.427 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627097 0.782988 0.176715 2 6 0 -1.626781 -0.100536 0.594021 3 6 0 -0.955713 -1.327558 1.076484 4 8 0 0.418541 -1.189659 0.846474 5 6 0 0.672781 0.111704 0.396700 6 8 0 -1.413155 -2.324575 1.568264 7 8 0 1.794484 0.510330 0.229292 8 6 0 -2.987835 0.307901 -1.792532 9 6 0 -1.984174 1.194924 -2.211473 10 6 0 -0.656138 0.791484 -2.113655 11 6 0 -2.611697 -0.936831 -1.297370 12 6 0 -1.415549 -1.644228 -1.899551 13 6 0 -0.301099 -0.659272 -2.364762 14 1 0 -0.674657 1.861800 0.200508 15 1 0 -2.590771 0.168331 1.000340 16 1 0 -3.354038 -1.572906 -0.821020 17 1 0 -3.999878 0.675013 -1.637336 18 1 0 -2.226658 2.242171 -2.377503 19 1 0 0.139187 1.514421 -2.279162 20 1 0 0.666979 -0.905081 -1.919571 21 1 0 -0.158231 -0.761096 -3.448585 22 1 0 -1.025378 -2.400762 -1.213097 23 1 0 -1.789498 -2.202857 -2.767622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397902 0.000000 3 C 2.317752 1.479420 0.000000 4 O 2.330938 2.330936 1.400177 0.000000 5 C 1.479425 2.317751 2.277186 1.400171 0.000000 6 O 3.494459 2.437444 1.202142 2.272471 3.414550 7 O 2.437449 3.494459 3.414550 2.272465 1.202142 8 C 3.110743 2.777576 3.877563 4.561845 4.269818 9 C 2.777551 3.110747 4.269814 4.561832 3.877544 10 C 2.290570 3.011538 3.841494 3.720514 2.920619 11 C 3.011535 2.290592 2.920640 3.720528 3.841497 12 C 3.289971 2.940324 3.027956 3.333342 3.566117 13 C 2.940322 3.289988 3.566133 3.333351 3.027957 14 H 1.080122 2.216338 3.319387 3.305110 2.217412 15 H 2.216344 1.080121 2.217408 3.305113 3.319392 16 H 3.739241 2.674628 3.068010 4.142435 4.531670 17 H 3.831200 3.348436 4.543353 5.400809 5.127219 18 H 3.348409 3.831199 5.127211 5.400793 4.543330 19 H 2.674605 3.739239 4.531667 4.142425 3.067992 20 H 2.986406 3.496681 3.433361 2.791722 2.529624 21 H 3.968227 4.351510 4.629590 4.354751 4.029712 22 H 3.496637 2.986370 2.529586 2.791685 3.433319 23 H 4.351501 3.968233 4.029702 4.354732 4.629573 6 7 8 9 10 6 O 0.000000 7 O 4.485363 0.000000 8 C 4.550220 5.196087 0.000000 9 C 5.196090 4.550194 1.403444 0.000000 10 C 4.882564 3.402058 2.402869 1.391406 0.000000 11 C 3.402087 4.882562 1.391410 2.402863 2.734521 12 C 3.533924 4.413435 2.508853 2.912287 2.560320 13 C 4.413457 3.533915 2.912287 2.508841 1.514530 14 H 4.465632 2.814952 3.426018 2.824395 2.549758 15 H 2.814942 4.465640 2.824407 3.426018 3.718614 16 H 3.168708 5.652461 2.148343 3.386853 3.813124 17 H 5.095541 6.089832 1.087699 2.159399 3.379503 18 H 6.089831 5.095511 2.159394 1.087700 2.154214 19 H 5.652463 3.168683 3.386851 2.148330 1.087461 20 H 4.301967 2.809318 3.852938 3.394679 2.160241 21 H 5.402599 4.353895 3.448466 2.947971 2.107238 22 H 2.809296 4.301926 3.394678 3.852922 3.337331 23 H 4.353890 5.402574 2.948002 3.448495 3.267760 11 12 13 14 15 11 C 0.000000 12 C 1.514531 0.000000 13 C 2.560318 1.558383 0.000000 14 H 3.718615 4.153480 3.616069 0.000000 15 H 2.549763 3.616059 4.153485 2.679377 0.000000 16 H 1.087461 2.219472 3.540947 4.474350 2.632838 17 H 2.154220 3.482297 3.998804 3.980355 3.033092 18 H 3.379497 3.998804 3.482285 3.033072 3.980354 19 H 3.813124 3.540956 2.219486 2.632826 4.474345 20 H 3.337344 2.209901 1.093524 3.735017 4.504557 21 H 3.267737 2.181805 1.097930 4.523511 5.154999 22 H 2.160233 1.093525 2.209910 4.504522 3.734970 23 H 2.107243 1.097931 2.181807 5.155007 4.523506 16 17 18 19 20 16 H 0.000000 17 H 2.477221 0.000000 18 H 4.271820 2.479545 0.000000 19 H 4.884709 4.271815 2.477198 0.000000 20 H 4.221539 4.935171 4.299771 2.502371 0.000000 21 H 4.216197 4.483446 3.800687 2.575652 1.743441 22 H 2.502344 4.299770 4.935154 4.221536 2.366483 23 H 2.575633 3.800719 4.483479 4.216228 2.904771 21 22 23 21 H 0.000000 22 H 2.904798 0.000000 23 H 2.281100 1.743443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413867 -0.698947 -1.113240 2 6 0 0.413883 0.698955 -1.113240 3 6 0 1.486334 1.138588 -0.193862 4 8 0 2.035993 -0.000012 0.407768 5 6 0 1.486318 -1.138597 -0.193863 6 8 0 1.876977 2.242674 0.077315 7 8 0 1.876943 -2.242689 0.077316 8 6 0 -2.332977 0.701731 -0.701323 9 6 0 -2.332970 -0.701713 -0.701326 10 6 0 -1.410473 -1.367256 0.099962 11 6 0 -1.410475 1.367265 0.099974 12 6 0 -1.034819 0.779192 1.444167 13 6 0 -1.034836 -0.779191 1.444164 14 1 0 0.126825 -1.339676 -1.934054 15 1 0 0.126836 1.339700 -1.934039 16 1 0 -1.284384 2.442360 -0.004158 17 1 0 -2.870274 1.239784 -1.479077 18 1 0 -2.870265 -1.239761 -1.479085 19 1 0 -1.284392 -2.442350 -0.004196 20 1 0 -0.080069 -1.183247 1.791946 21 1 0 -1.783353 -1.140542 2.161519 22 1 0 -0.080033 1.183236 1.791914 23 1 0 -1.783308 1.140558 2.161545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958772 0.8576528 0.6606230 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1683481325 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310963 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 52 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 10 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.67D-12 4.30D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 9.52D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20307 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35456 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19721 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27932 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60040 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73253 0.76276 0.76493 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89332 0.91081 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03242 1.07039 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13319 1.16470 1.17526 1.21530 1.22877 Alpha virt. eigenvalues -- 1.24037 1.27617 1.33207 1.35505 1.38809 Alpha virt. eigenvalues -- 1.38851 1.39708 1.43767 1.47163 1.47351 Alpha virt. eigenvalues -- 1.48137 1.50626 1.51623 1.60111 1.62368 Alpha virt. eigenvalues -- 1.68558 1.70753 1.71615 1.73487 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78512 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85175 1.87087 1.89812 Alpha virt. eigenvalues -- 1.94859 1.95140 1.95990 1.98227 1.98761 Alpha virt. eigenvalues -- 2.04132 2.04614 2.06700 2.09127 2.09853 Alpha virt. eigenvalues -- 2.14602 2.15955 2.22484 2.22932 2.25725 Alpha virt. eigenvalues -- 2.25856 2.28492 2.29266 2.30830 2.36276 Alpha virt. eigenvalues -- 2.36521 2.40349 2.42319 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55808 2.58304 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65992 2.67469 2.69512 2.70050 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82335 2.90362 2.91250 Alpha virt. eigenvalues -- 2.99703 3.02485 3.09370 3.14510 3.23548 Alpha virt. eigenvalues -- 4.04691 4.11119 4.12093 4.20150 4.28984 Alpha virt. eigenvalues -- 4.29799 4.37615 4.39941 4.48850 4.55245 Alpha virt. eigenvalues -- 4.58703 4.73812 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385459 0.356865 -0.029124 -0.098227 0.327333 0.003832 2 C 0.356865 5.385453 0.327337 -0.098227 -0.029124 -0.074052 3 C -0.029124 0.327337 4.324117 0.209104 -0.024538 0.590930 4 O -0.098227 -0.098227 0.209104 8.376157 0.209108 -0.063852 5 C 0.327333 -0.029124 -0.024538 0.209108 4.324116 -0.000008 6 O 0.003832 -0.074052 0.590930 -0.063852 -0.000008 7.998514 7 O -0.074052 0.003832 -0.000008 -0.063853 0.590930 -0.000030 8 C -0.028564 -0.010268 0.000628 -0.000002 0.000411 0.000156 9 C -0.010269 -0.028564 0.000411 -0.000002 0.000629 0.000003 10 C 0.099046 -0.016544 -0.000146 -0.001346 -0.001988 0.000013 11 C -0.016544 0.099043 -0.001988 -0.001346 -0.000146 -0.000623 12 C -0.009483 -0.004648 -0.004080 0.001220 0.000600 -0.003710 13 C -0.004648 -0.009484 0.000600 0.001220 -0.004080 0.000024 14 H 0.365870 -0.031302 0.004090 0.002656 -0.029700 -0.000034 15 H -0.031302 0.365870 -0.029701 0.002656 0.004090 0.000190 16 H 0.001322 -0.011803 -0.000329 0.000042 -0.000007 0.002160 17 H -0.000162 0.000790 -0.000021 0.000000 0.000006 -0.000001 18 H 0.000790 -0.000162 0.000006 0.000000 -0.000021 0.000000 19 H -0.011803 0.001322 -0.000007 0.000042 -0.000329 0.000000 20 H -0.008219 0.000913 -0.000192 -0.000004 0.007963 -0.000013 21 H 0.001864 0.000118 -0.000058 0.000040 0.000185 -0.000001 22 H 0.000913 -0.008220 0.007964 -0.000004 -0.000192 0.004250 23 H 0.000118 0.001864 0.000185 0.000040 -0.000058 -0.000021 7 8 9 10 11 12 1 C -0.074052 -0.028564 -0.010269 0.099046 -0.016544 -0.009483 2 C 0.003832 -0.010268 -0.028564 -0.016544 0.099043 -0.004648 3 C -0.000008 0.000628 0.000411 -0.000146 -0.001988 -0.004080 4 O -0.063853 -0.000002 -0.000002 -0.001346 -0.001346 0.001220 5 C 0.590930 0.000411 0.000629 -0.001988 -0.000146 0.000600 6 O -0.000030 0.000156 0.000003 0.000013 -0.000623 -0.003710 7 O 7.998516 0.000003 0.000156 -0.000623 0.000013 0.000024 8 C 0.000003 4.899064 0.514822 -0.039102 0.538843 -0.031817 9 C 0.000156 0.514822 4.899071 0.538841 -0.039101 -0.029368 10 C -0.000623 -0.039102 0.538841 4.979787 -0.022525 -0.033534 11 C 0.000013 0.538843 -0.039101 -0.022525 4.979789 0.381306 12 C 0.000024 -0.031817 -0.029368 -0.033534 0.381306 5.081283 13 C -0.003710 -0.029367 -0.031818 0.381307 -0.033535 0.321504 14 H 0.000190 -0.000017 -0.004737 -0.010206 0.000915 0.000096 15 H -0.000034 -0.004736 -0.000017 0.000915 -0.010205 0.000908 16 H 0.000000 -0.039219 0.006560 0.000205 0.364983 -0.045514 17 H 0.000000 0.370492 -0.047983 0.005577 -0.048887 0.005150 18 H -0.000001 -0.047983 0.370492 -0.048888 0.005577 -0.000144 19 H 0.002160 0.006560 -0.039220 0.364984 0.000205 0.004806 20 H 0.004250 0.000809 0.003526 -0.031111 0.001458 -0.026269 21 H -0.000021 0.001710 -0.006106 -0.038407 0.001985 -0.032829 22 H -0.000013 0.003526 0.000809 0.001458 -0.031112 0.360082 23 H -0.000001 -0.006105 0.001709 0.001986 -0.038407 0.376815 13 14 15 16 17 18 1 C -0.004648 0.365870 -0.031302 0.001322 -0.000162 0.000790 2 C -0.009484 -0.031302 0.365870 -0.011803 0.000790 -0.000162 3 C 0.000600 0.004090 -0.029701 -0.000329 -0.000021 0.000006 4 O 0.001220 0.002656 0.002656 0.000042 0.000000 0.000000 5 C -0.004080 -0.029700 0.004090 -0.000007 0.000006 -0.000021 6 O 0.000024 -0.000034 0.000190 0.002160 -0.000001 0.000000 7 O -0.003710 0.000190 -0.000034 0.000000 0.000000 -0.000001 8 C -0.029367 -0.000017 -0.004736 -0.039219 0.370492 -0.047983 9 C -0.031818 -0.004737 -0.000017 0.006560 -0.047983 0.370492 10 C 0.381307 -0.010206 0.000915 0.000205 0.005577 -0.048888 11 C -0.033535 0.000915 -0.010205 0.364983 -0.048887 0.005577 12 C 0.321504 0.000096 0.000908 -0.045514 0.005150 -0.000144 13 C 5.081280 0.000908 0.000096 0.004806 -0.000144 0.005150 14 H 0.000908 0.528281 -0.002775 -0.000033 -0.000002 0.000776 15 H 0.000096 -0.002775 0.528280 -0.000684 0.000776 -0.000002 16 H 0.004806 -0.000033 -0.000684 0.562646 -0.006820 -0.000125 17 H -0.000144 -0.000002 0.000776 -0.006820 0.585940 -0.006812 18 H 0.005150 0.000776 -0.000002 -0.000125 -0.006812 0.585941 19 H -0.045513 -0.000684 -0.000033 -0.000003 -0.000125 -0.006820 20 H 0.360083 0.000148 -0.000021 -0.000129 0.000013 -0.000168 21 H 0.376815 -0.000035 0.000005 -0.000103 -0.000004 -0.000045 22 H -0.026268 -0.000021 0.000148 -0.000898 -0.000168 0.000013 23 H -0.032829 0.000005 -0.000035 -0.000810 -0.000045 -0.000004 19 20 21 22 23 1 C -0.011803 -0.008219 0.001864 0.000913 0.000118 2 C 0.001322 0.000913 0.000118 -0.008220 0.001864 3 C -0.000007 -0.000192 -0.000058 0.007964 0.000185 4 O 0.000042 -0.000004 0.000040 -0.000004 0.000040 5 C -0.000329 0.007963 0.000185 -0.000192 -0.000058 6 O 0.000000 -0.000013 -0.000001 0.004250 -0.000021 7 O 0.002160 0.004250 -0.000021 -0.000013 -0.000001 8 C 0.006560 0.000809 0.001710 0.003526 -0.006105 9 C -0.039220 0.003526 -0.006106 0.000809 0.001709 10 C 0.364984 -0.031111 -0.038407 0.001458 0.001986 11 C 0.000205 0.001458 0.001985 -0.031112 -0.038407 12 C 0.004806 -0.026269 -0.032829 0.360082 0.376815 13 C -0.045513 0.360083 0.376815 -0.026268 -0.032829 14 H -0.000684 0.000148 -0.000035 -0.000021 0.000005 15 H -0.000033 -0.000021 0.000005 0.000148 -0.000035 16 H -0.000003 -0.000129 -0.000103 -0.000898 -0.000810 17 H -0.000125 0.000013 -0.000004 -0.000168 -0.000045 18 H -0.006820 -0.000168 -0.000045 0.000013 -0.000004 19 H 0.562645 -0.000898 -0.000810 -0.000129 -0.000103 20 H -0.000898 0.544449 -0.035937 -0.008526 0.003827 21 H -0.000810 -0.035937 0.572291 0.003827 -0.012212 22 H -0.000129 -0.008526 0.003827 0.544450 -0.035937 23 H -0.000103 0.003827 -0.012212 -0.035937 0.572290 Mulliken charges: 1 1 C -0.221013 2 C -0.221010 3 C 0.624818 4 O -0.475421 5 C 0.624820 6 O -0.457726 7 O -0.457728 8 C -0.099842 9 C -0.099843 10 C -0.129699 11 C -0.129701 12 C -0.312399 13 C -0.312398 14 H 0.175611 15 H 0.175611 16 H 0.163752 17 H 0.142430 18 H 0.142429 19 H 0.163753 20 H 0.184049 21 H 0.167729 22 H 0.184050 23 H 0.167728 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045402 2 C -0.045400 3 C 0.624818 4 O -0.475421 5 C 0.624820 6 O -0.457726 7 O -0.457728 8 C 0.042588 9 C 0.042586 10 C 0.034053 11 C 0.034052 12 C 0.039379 13 C 0.039380 APT charges: 1 1 C -0.129749 2 C -0.129774 3 C 1.096885 4 O -0.751412 5 C 1.096876 6 O -0.700596 7 O -0.700595 8 C -0.068574 9 C -0.068568 10 C 0.073226 11 C 0.073239 12 C 0.047668 13 C 0.047671 14 H 0.019725 15 H 0.019730 16 H 0.003948 17 H 0.031956 18 H 0.031955 19 H 0.003950 20 H 0.012524 21 H -0.011305 22 H 0.012525 23 H -0.011305 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.110023 2 C -0.110044 3 C 1.096885 4 O -0.751412 5 C 1.096876 6 O -0.700596 7 O -0.700595 8 C -0.036618 9 C -0.036613 10 C 0.077176 11 C 0.077186 12 C 0.048888 13 C 0.048889 Electronic spatial extent (au): = 1897.9403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3050 Y= 0.0000 Z= -1.6315 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4259 YY= -81.7949 ZZ= -68.4206 XY= 0.0000 XZ= -1.7992 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2121 YY= -4.5811 ZZ= 8.7932 XY= 0.0000 XZ= -1.7992 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6057 YYY= 0.0005 ZZZ= 0.8657 XYY= -26.9242 XXY= -0.0003 XXZ= -10.7843 XZZ= 0.2121 YZZ= 0.0000 YYZ= -4.0869 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8837 YYYY= -844.9395 ZZZZ= -410.8853 XXXY= -0.0007 XXXZ= 8.2160 YYYX= 0.0004 YYYZ= 0.0002 ZZZX= 4.2197 ZZZY= 0.0001 XXYY= -374.7159 XXZZ= -253.6029 YYZZ= -189.1895 XXYZ= -0.0002 YYXZ= 0.9344 ZZXY= -0.0001 N-N= 8.141683481325D+02 E-N=-3.055689797514D+03 KE= 6.071046475284D+02 Exact polarizability: 125.192 0.000 122.749 4.413 0.000 86.866 Approx polarizability: 224.835 0.001 242.573 7.539 0.000 134.569 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.4924 -13.9238 -11.7508 -0.0010 -0.0008 -0.0004 Low frequencies --- 3.0693 53.2978 109.0882 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1549267 16.5097285 7.6586960 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.4924 53.1820 109.0836 Red. masses -- 7.7837 4.6180 5.9089 Frc consts -- 0.9225 0.0077 0.0414 IR Inten -- 5.5122 0.4097 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.08 -0.24 -0.02 0.02 -0.03 0.05 -0.09 0.00 2 6 0.29 -0.08 -0.24 0.02 0.02 0.03 -0.05 -0.09 0.00 3 6 0.04 -0.01 -0.02 -0.01 -0.05 0.09 -0.08 -0.03 0.04 4 8 0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 5 6 0.04 0.01 -0.02 0.01 -0.05 -0.09 0.08 -0.03 -0.04 6 8 -0.02 0.00 0.01 -0.02 -0.07 0.19 -0.24 0.01 0.10 7 8 -0.02 0.00 0.01 0.02 -0.07 -0.19 0.24 0.01 -0.10 8 6 0.02 0.06 0.02 -0.04 -0.09 -0.07 0.12 0.09 -0.05 9 6 0.02 -0.06 0.02 0.04 -0.09 0.07 -0.12 0.09 0.05 10 6 -0.33 -0.09 0.18 0.11 0.04 0.11 -0.26 -0.02 0.11 11 6 -0.33 0.09 0.18 -0.11 0.04 -0.11 0.26 -0.02 -0.11 12 6 -0.01 0.00 0.02 -0.10 0.19 -0.05 0.07 0.01 -0.04 13 6 -0.01 0.00 0.02 0.10 0.19 0.05 -0.07 0.01 0.04 14 1 -0.12 -0.07 0.04 -0.06 0.06 -0.04 -0.02 -0.12 0.05 15 1 -0.12 0.07 0.04 0.06 0.06 0.04 0.02 -0.12 -0.05 16 1 -0.19 0.07 0.10 -0.17 0.04 -0.21 0.39 -0.03 -0.14 17 1 0.20 -0.01 -0.15 -0.07 -0.20 -0.12 0.21 0.12 -0.09 18 1 0.20 0.01 -0.15 0.07 -0.20 0.12 -0.21 0.12 0.09 19 1 -0.19 -0.07 0.10 0.17 0.04 0.21 -0.39 -0.03 0.14 20 1 0.03 -0.01 -0.11 0.16 0.34 0.04 -0.07 -0.06 -0.04 21 1 0.11 0.03 0.17 0.18 0.15 0.11 -0.02 0.12 0.15 22 1 0.03 0.01 -0.11 -0.16 0.34 -0.04 0.07 -0.06 0.04 23 1 0.11 -0.03 0.17 -0.18 0.15 -0.11 0.02 0.12 -0.15 4 5 6 A A A Frequencies -- 135.6984 161.6006 181.6132 Red. masses -- 8.0303 6.4372 13.9093 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7001 0.2087 1.0026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.18 0.07 0.18 -0.10 -0.01 0.00 0.08 2 6 -0.04 0.00 0.18 -0.07 0.18 0.10 -0.01 0.00 0.08 3 6 0.12 -0.01 0.02 0.07 0.08 0.07 0.12 0.01 -0.05 4 8 0.14 0.00 0.01 0.00 0.05 0.00 0.58 0.00 -0.52 5 6 0.12 0.01 0.02 -0.07 0.08 -0.07 0.12 -0.01 -0.05 6 8 0.29 -0.02 -0.18 0.21 0.05 0.00 -0.18 0.05 0.25 7 8 0.29 0.02 -0.18 -0.21 0.05 0.00 -0.18 -0.05 0.25 8 6 -0.08 0.00 -0.05 0.07 -0.13 -0.08 -0.05 0.00 -0.03 9 6 -0.08 0.00 -0.05 -0.07 -0.13 0.08 -0.05 0.00 -0.03 10 6 -0.15 0.00 0.03 -0.19 -0.14 0.17 -0.06 0.01 -0.01 11 6 -0.15 0.00 0.03 0.19 -0.14 -0.17 -0.06 -0.01 -0.01 12 6 -0.25 0.00 0.05 0.00 -0.06 -0.06 -0.11 0.00 0.00 13 6 -0.25 0.00 0.05 0.00 -0.06 0.06 -0.11 0.00 0.00 14 1 -0.05 0.02 0.17 -0.07 0.22 -0.08 -0.10 -0.01 0.12 15 1 -0.05 -0.02 0.17 0.07 0.22 0.08 -0.10 0.01 0.12 16 1 -0.17 0.01 0.04 0.16 -0.14 -0.17 -0.05 -0.01 -0.01 17 1 -0.02 0.00 -0.09 0.12 -0.16 -0.13 -0.04 0.00 -0.04 18 1 -0.02 0.00 -0.09 -0.12 -0.16 0.13 -0.04 0.00 -0.04 19 1 -0.17 -0.01 0.04 -0.16 -0.14 0.17 -0.05 0.01 -0.01 20 1 -0.26 0.01 0.10 0.06 -0.05 -0.07 -0.11 -0.01 0.01 21 1 -0.28 0.00 0.01 0.13 -0.02 0.22 -0.12 0.00 -0.01 22 1 -0.26 -0.01 0.10 -0.06 -0.05 0.07 -0.11 0.01 0.01 23 1 -0.28 0.00 0.01 -0.13 -0.02 -0.22 -0.12 0.00 -0.01 7 8 9 A A A Frequencies -- 223.4441 237.9313 364.2194 Red. masses -- 1.8671 3.7386 3.1225 Frc consts -- 0.0549 0.1247 0.2440 IR Inten -- 0.0025 2.1630 2.9992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.03 0.00 0.03 0.09 -0.01 -0.14 2 6 0.02 0.02 -0.01 0.03 0.00 0.03 0.09 0.01 -0.14 3 6 0.01 0.01 0.00 0.04 0.00 0.05 0.03 0.00 -0.05 4 8 0.00 0.00 0.00 0.03 0.00 0.05 -0.05 0.00 -0.02 5 6 -0.01 0.01 0.00 0.04 0.00 0.05 0.03 0.00 -0.05 6 8 0.00 0.01 0.04 0.07 -0.02 0.06 0.04 -0.02 0.05 7 8 0.00 0.01 -0.04 0.07 0.02 0.06 0.04 0.02 0.05 8 6 -0.04 -0.05 0.02 -0.22 0.00 0.07 -0.08 0.00 0.13 9 6 0.04 -0.05 -0.02 -0.22 0.00 0.07 -0.08 0.00 0.13 10 6 0.02 -0.02 0.02 -0.07 0.00 -0.09 0.11 0.02 -0.04 11 6 -0.02 -0.02 -0.02 -0.07 0.00 -0.09 0.11 -0.02 -0.04 12 6 0.16 0.02 -0.06 0.12 0.00 -0.15 -0.14 0.00 0.04 13 6 -0.16 0.02 0.06 0.12 0.00 -0.15 -0.14 0.00 0.04 14 1 -0.02 0.02 0.02 0.06 0.01 0.01 0.11 0.00 -0.15 15 1 0.02 0.02 -0.02 0.06 -0.01 0.01 0.11 0.00 -0.15 16 1 -0.07 -0.01 -0.03 -0.11 0.00 -0.11 0.17 -0.03 -0.08 17 1 -0.09 -0.06 0.06 -0.40 0.00 0.20 -0.22 -0.01 0.22 18 1 0.09 -0.06 -0.06 -0.40 0.00 0.20 -0.22 0.01 0.22 19 1 0.07 -0.01 0.03 -0.11 0.00 -0.11 0.17 0.03 -0.08 20 1 -0.32 -0.14 0.30 0.16 -0.01 -0.27 -0.21 0.01 0.25 21 1 -0.41 0.22 -0.10 0.22 0.02 -0.04 -0.32 0.00 -0.15 22 1 0.32 -0.14 -0.30 0.16 0.01 -0.27 -0.21 -0.01 0.25 23 1 0.41 0.22 0.10 0.22 -0.02 -0.04 -0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 406.8766 414.3018 527.9627 Red. masses -- 9.8423 5.9023 3.6643 Frc consts -- 0.9600 0.5969 0.6018 IR Inten -- 7.9820 0.1985 0.0283 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.03 0.09 0.26 0.02 -0.26 -0.02 -0.01 -0.01 2 6 0.18 -0.03 0.09 -0.26 0.02 0.26 0.02 -0.01 0.01 3 6 0.07 0.02 0.10 -0.13 -0.07 0.11 0.01 0.01 0.02 4 8 0.21 0.00 0.24 0.00 -0.05 0.00 0.00 0.01 0.00 5 6 0.07 -0.02 0.10 0.13 -0.07 -0.11 -0.01 0.01 -0.02 6 8 -0.26 0.23 -0.26 -0.03 -0.05 -0.13 0.01 0.01 0.00 7 8 -0.26 -0.23 -0.26 0.03 -0.05 0.13 -0.01 0.01 0.00 8 6 -0.06 0.00 0.08 -0.07 0.00 0.10 0.21 -0.13 -0.03 9 6 -0.06 0.00 0.08 0.07 0.00 -0.10 -0.21 -0.13 0.03 10 6 0.06 0.00 -0.05 -0.02 0.02 -0.03 0.01 -0.01 -0.14 11 6 0.06 0.00 -0.05 0.02 0.02 0.03 -0.01 -0.01 0.14 12 6 -0.04 0.00 -0.03 0.03 0.10 0.04 0.03 0.12 0.14 13 6 -0.04 0.00 -0.03 -0.03 0.10 -0.04 -0.03 0.12 -0.14 14 1 0.24 -0.01 0.10 0.22 0.15 -0.34 0.03 0.02 -0.06 15 1 0.24 0.01 0.10 -0.22 0.15 0.34 -0.03 0.02 0.06 16 1 0.12 -0.01 -0.10 -0.07 0.03 -0.01 -0.03 -0.03 -0.07 17 1 -0.18 -0.01 0.15 -0.14 0.04 0.18 0.48 -0.07 -0.18 18 1 -0.18 0.01 0.15 0.14 0.04 -0.18 -0.48 -0.07 0.18 19 1 0.12 0.01 -0.10 0.07 0.03 0.01 0.03 -0.03 0.07 20 1 -0.08 0.00 0.08 -0.07 0.06 0.00 -0.09 0.06 -0.06 21 1 -0.12 0.01 -0.11 -0.08 0.12 -0.08 -0.12 0.08 -0.26 22 1 -0.08 0.00 0.08 0.07 0.06 0.00 0.09 0.06 0.06 23 1 -0.12 -0.01 -0.11 0.08 0.12 0.08 0.12 0.08 0.26 13 14 15 A A A Frequencies -- 559.1758 592.3704 601.3707 Red. masses -- 3.5229 6.2089 4.8692 Frc consts -- 0.6490 1.2837 1.0375 IR Inten -- 0.1522 0.1998 10.0590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.06 0.05 -0.02 -0.04 0.21 -0.12 0.04 2 6 0.00 -0.06 -0.06 0.05 0.02 -0.04 -0.21 -0.12 -0.04 3 6 0.03 0.04 -0.06 0.06 0.07 -0.05 -0.15 0.11 -0.10 4 8 0.00 0.05 0.00 -0.04 0.00 0.02 0.00 0.13 0.00 5 6 -0.03 0.04 0.06 0.06 -0.07 -0.05 0.15 0.11 0.10 6 8 0.04 0.00 0.06 0.00 0.09 0.02 0.14 -0.06 0.12 7 8 -0.04 0.00 -0.06 0.00 -0.09 0.02 -0.14 -0.06 -0.12 8 6 -0.06 -0.08 0.21 -0.15 -0.03 -0.18 0.02 0.04 -0.07 9 6 0.06 -0.08 -0.21 -0.15 0.03 -0.18 -0.02 0.04 0.07 10 6 -0.13 -0.06 -0.02 -0.01 0.33 0.02 0.05 0.02 -0.01 11 6 0.13 -0.06 0.02 -0.01 -0.33 0.02 -0.05 0.02 0.01 12 6 0.01 0.11 0.08 0.06 -0.06 0.20 -0.01 -0.02 -0.01 13 6 -0.01 0.11 -0.08 0.06 0.06 0.20 0.01 -0.02 0.01 14 1 0.04 -0.16 0.13 0.07 0.02 -0.09 0.40 -0.33 0.13 15 1 -0.04 -0.16 -0.13 0.07 -0.02 -0.09 -0.40 -0.33 -0.13 16 1 0.00 -0.05 -0.07 -0.04 -0.32 0.09 0.04 0.01 0.00 17 1 -0.21 0.04 0.39 -0.04 0.22 -0.08 0.10 0.00 -0.16 18 1 0.21 0.04 -0.39 -0.04 -0.22 -0.08 -0.10 0.00 0.16 19 1 0.00 -0.05 0.07 -0.04 0.32 0.09 -0.04 0.01 0.00 20 1 0.06 0.12 -0.27 0.10 -0.04 -0.03 -0.03 -0.03 0.10 21 1 0.18 0.07 0.09 0.14 -0.12 0.20 -0.07 -0.01 -0.06 22 1 -0.06 0.12 0.27 0.10 0.04 -0.03 0.03 -0.03 -0.10 23 1 -0.18 0.07 -0.09 0.14 0.12 0.20 0.07 -0.01 0.06 16 17 18 A A A Frequencies -- 627.5853 708.6833 732.6055 Red. masses -- 9.6944 7.9189 5.8790 Frc consts -- 2.2497 2.3433 1.8591 IR Inten -- 3.0313 26.6685 5.3702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.06 0.13 0.35 0.15 -0.06 -0.02 0.07 2 6 0.00 0.05 0.06 -0.13 0.35 -0.15 -0.06 0.02 0.07 3 6 0.03 0.35 -0.07 -0.09 -0.04 -0.28 0.29 -0.07 -0.28 4 8 -0.21 0.00 -0.12 0.00 -0.11 0.00 -0.08 0.00 0.19 5 6 0.03 -0.35 -0.07 0.09 -0.04 0.28 0.29 0.07 -0.28 6 8 0.10 0.36 0.08 -0.10 -0.17 -0.01 -0.09 -0.03 0.05 7 8 0.10 -0.36 0.08 0.10 -0.17 0.01 -0.09 0.03 0.05 8 6 0.06 0.00 0.03 0.05 -0.04 0.01 0.04 -0.01 -0.02 9 6 0.06 0.00 0.03 -0.05 -0.04 -0.01 0.04 0.01 -0.02 10 6 -0.02 -0.13 0.01 -0.03 0.01 -0.01 0.00 -0.04 0.01 11 6 -0.02 0.13 0.01 0.03 0.01 0.01 0.00 0.04 0.01 12 6 -0.02 0.02 -0.07 0.01 0.00 0.01 -0.03 -0.01 -0.02 13 6 -0.02 -0.02 -0.07 -0.01 0.00 -0.01 -0.03 0.01 -0.02 14 1 -0.25 0.22 -0.07 -0.01 0.28 0.26 -0.30 -0.01 0.16 15 1 -0.25 -0.22 -0.07 0.01 0.28 -0.26 -0.30 0.01 0.16 16 1 -0.13 0.14 0.05 -0.16 0.04 0.08 -0.22 0.08 0.15 17 1 -0.04 -0.07 0.05 0.07 -0.01 0.01 -0.23 0.01 0.18 18 1 -0.04 0.07 0.05 -0.07 -0.01 -0.01 -0.23 -0.01 0.18 19 1 -0.13 -0.14 0.05 0.16 0.04 -0.08 -0.22 -0.08 0.15 20 1 -0.01 0.05 -0.03 0.02 0.00 -0.09 0.01 0.06 -0.06 21 1 0.00 0.03 -0.03 0.06 -0.01 0.05 0.02 -0.03 0.02 22 1 -0.01 -0.05 -0.03 -0.02 0.00 0.09 0.01 -0.06 -0.06 23 1 -0.01 -0.03 -0.03 -0.06 -0.01 -0.05 0.02 0.03 0.02 19 20 21 A A A Frequencies -- 744.2860 764.9854 827.1711 Red. masses -- 1.1992 7.0347 1.3151 Frc consts -- 0.3914 2.4255 0.5301 IR Inten -- 54.3682 5.7058 9.2427 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.12 -0.03 -0.18 0.02 0.02 0.01 2 6 0.01 0.01 -0.02 -0.12 -0.03 0.18 0.02 -0.02 0.01 3 6 -0.03 0.00 0.03 0.36 -0.04 -0.26 -0.01 0.00 0.01 4 8 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.03 0.00 0.03 -0.36 -0.04 0.26 -0.01 0.00 0.01 6 8 0.00 0.00 -0.01 -0.07 0.05 0.07 0.00 0.00 0.00 7 8 0.00 0.00 -0.01 0.07 0.05 -0.07 0.00 0.00 0.00 8 6 0.05 -0.01 -0.05 -0.04 0.03 -0.03 0.01 0.00 0.00 9 6 0.05 0.01 -0.05 0.04 0.03 0.03 0.01 0.00 0.00 10 6 0.00 -0.02 0.00 0.03 -0.03 -0.01 -0.01 0.06 0.03 11 6 0.00 0.02 0.00 -0.03 -0.03 0.01 -0.01 -0.06 0.03 12 6 0.01 -0.01 0.02 -0.04 0.01 0.02 0.05 -0.04 -0.06 13 6 0.01 0.01 0.02 0.04 0.01 -0.02 0.05 0.04 -0.06 14 1 0.19 0.01 -0.10 0.30 -0.07 -0.23 -0.32 -0.08 0.22 15 1 0.19 -0.01 -0.10 -0.30 -0.07 0.23 -0.32 0.08 0.22 16 1 -0.38 0.09 0.23 0.14 -0.05 -0.05 -0.02 -0.06 0.08 17 1 -0.37 0.07 0.30 0.06 -0.02 -0.13 -0.01 0.07 0.07 18 1 -0.37 -0.07 0.30 -0.06 -0.02 0.13 -0.01 -0.07 0.07 19 1 -0.38 -0.09 0.23 -0.14 -0.05 0.05 -0.02 0.06 0.08 20 1 -0.02 -0.01 0.07 -0.01 0.02 0.14 -0.15 -0.21 0.21 21 1 -0.04 0.01 -0.03 -0.05 0.00 -0.12 -0.24 0.28 -0.25 22 1 -0.02 0.01 0.07 0.01 0.02 -0.14 -0.15 0.21 0.21 23 1 -0.04 -0.01 -0.03 0.05 0.00 0.12 -0.24 -0.28 -0.25 22 23 24 A A A Frequencies -- 838.1930 838.6273 873.7387 Red. masses -- 2.4903 1.6048 1.4844 Frc consts -- 1.0308 0.6650 0.6677 IR Inten -- 0.5352 0.6098 8.0499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.04 0.03 0.03 0.07 0.02 0.04 2 6 -0.01 0.00 0.00 0.04 0.03 -0.03 0.07 -0.02 0.04 3 6 0.02 0.00 -0.02 -0.04 0.02 0.00 -0.03 -0.01 0.02 4 8 0.00 0.00 0.01 0.00 -0.04 0.00 -0.05 0.00 -0.06 5 6 0.02 0.00 -0.02 0.04 0.02 0.00 -0.03 0.01 0.02 6 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 8 6 -0.05 0.01 -0.05 -0.10 0.04 0.01 0.02 0.01 -0.04 9 6 -0.05 -0.01 -0.05 0.10 0.04 -0.01 0.02 -0.01 -0.04 10 6 -0.03 -0.09 -0.06 0.02 -0.08 -0.01 0.01 -0.02 -0.04 11 6 -0.03 0.09 -0.06 -0.02 -0.08 0.01 0.01 0.02 -0.04 12 6 0.10 0.16 0.12 -0.03 0.03 0.05 -0.02 0.03 0.05 13 6 0.10 -0.16 0.12 0.03 0.03 -0.05 -0.02 -0.03 0.05 14 1 0.04 0.03 -0.04 0.10 0.08 -0.07 -0.35 -0.10 0.30 15 1 0.04 -0.03 -0.04 -0.10 0.08 0.07 -0.35 0.10 0.30 16 1 -0.01 0.08 -0.27 0.50 -0.17 -0.26 0.17 -0.01 -0.16 17 1 -0.02 -0.04 -0.11 0.16 -0.01 -0.20 -0.28 0.04 0.19 18 1 -0.02 0.04 -0.11 -0.16 -0.01 0.20 -0.28 -0.04 0.19 19 1 -0.01 -0.08 -0.27 -0.50 -0.17 0.26 0.17 0.01 -0.16 20 1 -0.08 -0.42 0.31 -0.02 0.03 0.10 0.08 0.10 -0.08 21 1 -0.19 0.13 -0.04 -0.07 0.04 -0.15 0.11 -0.18 0.12 22 1 -0.08 0.43 0.31 0.02 0.03 -0.10 0.08 -0.10 -0.08 23 1 -0.19 -0.13 -0.04 0.07 0.04 0.15 0.11 0.18 0.12 25 26 27 A A A Frequencies -- 893.1439 897.7654 910.5024 Red. masses -- 3.7200 3.8623 2.7007 Frc consts -- 1.7484 1.8341 1.3191 IR Inten -- 2.8171 102.1038 17.0913 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 2 6 0.15 -0.01 0.19 -0.01 0.03 0.02 0.06 0.01 0.02 3 6 0.02 -0.05 -0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 4 8 -0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 5 6 0.02 0.05 -0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 6 8 -0.04 -0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 7 8 -0.04 0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 8 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 9 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 10 6 -0.02 0.01 0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 11 6 -0.02 -0.01 0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 12 6 0.01 -0.02 -0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 13 6 0.01 0.02 -0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 14 1 0.54 0.22 -0.10 -0.46 -0.01 0.18 0.16 0.18 -0.23 15 1 0.54 -0.22 -0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 16 1 -0.03 -0.01 0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 17 1 0.12 -0.01 -0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 18 1 0.12 0.01 -0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 19 1 -0.03 0.01 0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 20 1 -0.04 -0.07 0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 21 1 -0.05 0.10 -0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 22 1 -0.04 0.07 0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 23 1 -0.05 -0.10 -0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 28 29 30 A A A Frequencies -- 957.0436 981.1334 985.6631 Red. masses -- 1.4995 1.7819 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9259 8.9311 1.2091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.01 2 6 0.08 -0.01 0.01 -0.01 0.00 0.01 -0.03 -0.01 0.01 3 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 -0.01 4 8 0.00 0.04 0.00 0.00 0.01 0.00 0.02 0.00 0.02 5 6 0.03 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 6 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.01 -0.03 -0.01 -0.04 -0.04 0.13 0.01 0.04 -0.05 9 6 -0.01 -0.03 0.01 0.04 -0.04 -0.13 0.01 -0.04 -0.05 10 6 -0.01 0.08 0.04 0.00 0.09 0.00 -0.04 -0.03 0.06 11 6 0.01 0.08 -0.04 0.00 0.09 0.00 -0.04 0.03 0.06 12 6 0.04 -0.02 0.02 0.01 -0.03 -0.07 0.01 -0.05 -0.01 13 6 -0.04 -0.02 -0.02 -0.01 -0.03 0.07 0.01 0.05 -0.01 14 1 0.42 0.22 -0.38 -0.05 -0.04 0.04 0.12 0.17 -0.17 15 1 -0.42 0.22 0.38 0.05 -0.04 -0.04 0.12 -0.17 -0.17 16 1 0.05 0.06 -0.15 -0.02 0.09 -0.05 0.52 -0.06 -0.10 17 1 -0.12 -0.11 0.03 0.54 -0.12 -0.34 -0.23 0.11 0.16 18 1 0.12 -0.11 -0.03 -0.54 -0.12 0.34 -0.23 -0.11 0.16 19 1 -0.05 0.06 0.15 0.02 0.09 0.05 0.52 0.06 -0.10 20 1 -0.01 -0.11 -0.18 0.03 -0.04 -0.05 -0.02 0.00 0.02 21 1 0.04 -0.10 0.03 0.04 -0.07 0.12 -0.01 0.18 0.03 22 1 0.01 -0.11 0.18 -0.03 -0.04 0.05 -0.02 0.00 0.02 23 1 -0.04 -0.10 -0.03 -0.04 -0.07 -0.12 -0.01 -0.18 0.03 31 32 33 A A A Frequencies -- 1023.5686 1026.6464 1054.1552 Red. masses -- 1.6776 2.5312 1.8297 Frc consts -- 1.0356 1.5719 1.1979 IR Inten -- 3.3614 5.1299 5.8466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.02 0.02 0.01 -0.02 0.00 0.03 2 6 0.03 -0.01 0.00 -0.02 -0.02 0.01 0.02 0.00 -0.03 3 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 4 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.08 0.06 -0.04 0.11 -0.09 0.05 0.02 -0.01 0.05 9 6 0.08 0.06 0.04 0.11 0.09 0.05 -0.02 -0.01 -0.05 10 6 -0.04 -0.08 0.04 -0.06 0.12 0.03 -0.08 0.02 0.06 11 6 0.04 -0.08 -0.04 -0.06 -0.12 0.03 0.08 0.02 -0.06 12 6 0.05 0.03 0.07 -0.03 0.14 -0.06 -0.15 -0.01 0.01 13 6 -0.05 0.03 -0.07 -0.03 -0.14 -0.06 0.15 -0.01 -0.01 14 1 0.08 0.06 -0.10 0.05 0.17 -0.14 0.20 0.03 -0.07 15 1 -0.08 0.06 0.10 0.05 -0.17 -0.14 -0.20 0.03 0.07 16 1 -0.47 0.01 0.29 -0.03 -0.17 -0.33 -0.21 0.07 0.11 17 1 0.19 -0.03 -0.29 -0.08 -0.04 0.24 0.05 0.00 0.03 18 1 -0.19 -0.03 0.29 -0.08 0.04 0.24 -0.05 0.00 -0.03 19 1 0.47 0.01 -0.29 -0.03 0.17 -0.33 0.21 0.07 -0.11 20 1 -0.03 0.02 -0.14 -0.04 -0.31 -0.25 -0.04 -0.12 0.39 21 1 0.04 0.03 0.03 0.00 -0.14 -0.02 -0.22 0.06 -0.36 22 1 0.03 0.02 0.14 -0.04 0.31 -0.25 0.04 -0.12 -0.39 23 1 -0.04 0.03 -0.03 0.00 0.14 -0.02 0.22 0.06 0.36 34 35 36 A A A Frequencies -- 1068.8473 1074.9286 1114.3624 Red. masses -- 1.2654 2.3387 1.7269 Frc consts -- 0.8517 1.5921 1.2635 IR Inten -- 9.0267 17.8944 0.9168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.02 0.07 0.06 0.13 0.00 0.00 0.00 2 6 0.02 -0.08 0.02 -0.07 0.06 -0.13 0.00 0.00 0.00 3 6 -0.03 0.01 -0.01 0.10 -0.08 0.13 0.00 0.00 0.00 4 8 0.03 0.00 0.03 0.00 0.02 0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 -0.01 -0.10 -0.08 -0.13 0.00 0.00 0.00 6 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 7 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 8 6 -0.01 0.01 0.01 -0.01 0.00 -0.02 -0.05 0.10 -0.03 9 6 -0.01 -0.01 0.01 0.01 0.00 0.02 -0.05 -0.10 -0.03 10 6 0.01 0.00 -0.03 0.01 0.00 -0.01 0.05 -0.01 0.06 11 6 0.01 0.00 -0.03 -0.01 0.00 0.01 0.05 0.01 0.06 12 6 0.01 -0.02 0.02 0.03 0.00 0.00 -0.02 0.11 -0.05 13 6 0.01 0.02 0.02 -0.03 0.00 0.00 -0.02 -0.11 -0.05 14 1 -0.29 0.56 -0.23 0.60 -0.20 0.14 -0.01 0.02 -0.01 15 1 -0.29 -0.56 -0.23 -0.60 -0.20 -0.14 -0.01 -0.02 -0.01 16 1 -0.13 0.02 0.03 0.03 -0.01 0.02 0.08 0.04 0.35 17 1 0.04 0.02 -0.03 -0.01 -0.02 -0.04 0.14 0.44 0.07 18 1 0.04 -0.02 -0.03 0.01 -0.02 0.04 0.14 -0.44 0.07 19 1 -0.13 -0.02 0.03 -0.03 -0.01 -0.02 0.08 -0.04 0.35 20 1 0.02 0.09 0.06 0.01 0.04 -0.08 -0.01 -0.15 -0.12 21 1 -0.01 -0.06 -0.03 0.05 -0.02 0.07 -0.01 -0.27 -0.11 22 1 0.02 -0.09 0.06 -0.01 0.04 0.08 -0.01 0.15 -0.12 23 1 -0.01 0.06 -0.03 -0.05 -0.02 -0.07 -0.01 0.27 -0.11 37 38 39 A A A Frequencies -- 1181.4567 1186.6364 1233.3374 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6781 2.1349 7.9158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 0.02 0.01 9 6 0.02 -0.03 0.02 -0.01 0.02 -0.01 0.00 -0.02 0.01 10 6 -0.05 0.03 -0.05 0.02 0.00 0.01 0.04 -0.01 -0.02 11 6 0.05 0.03 0.05 0.02 0.00 0.01 0.04 0.01 -0.02 12 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.04 -0.01 0.00 13 6 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.04 0.01 0.00 14 1 -0.02 0.02 -0.01 -0.07 0.06 -0.02 -0.07 0.04 -0.02 15 1 0.02 0.02 0.01 -0.07 -0.06 -0.02 -0.07 -0.04 -0.02 16 1 0.28 0.05 0.47 0.16 0.02 0.36 -0.12 0.03 -0.05 17 1 -0.17 -0.35 -0.15 -0.18 -0.40 -0.16 0.08 0.19 0.07 18 1 0.17 -0.35 0.15 -0.18 0.40 -0.16 0.08 -0.19 0.07 19 1 -0.28 0.05 -0.47 0.16 -0.02 0.36 -0.12 -0.03 -0.05 20 1 0.01 0.05 0.04 -0.05 -0.27 -0.19 -0.06 -0.22 -0.21 21 1 0.00 0.11 0.04 0.02 0.00 0.04 0.11 0.43 0.36 22 1 -0.01 0.05 -0.04 -0.05 0.27 -0.19 -0.06 0.22 -0.21 23 1 0.00 0.11 -0.04 0.02 0.00 0.04 0.11 -0.43 0.36 40 41 42 A A A Frequencies -- 1267.6102 1288.9922 1317.1474 Red. masses -- 7.3459 1.0896 2.0472 Frc consts -- 6.9545 1.0667 2.0926 IR Inten -- 296.3164 1.8952 7.0166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.08 -0.10 0.00 0.00 -0.01 0.01 -0.03 -0.02 2 6 -0.13 -0.08 -0.10 0.00 0.00 0.01 0.01 0.03 -0.02 3 6 0.29 -0.17 0.28 0.00 0.00 0.00 0.02 -0.02 0.04 4 8 -0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 -0.02 5 6 0.29 0.17 0.28 0.00 0.00 0.00 0.02 0.02 0.04 6 8 -0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 7 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 8 6 0.03 0.02 0.01 0.00 0.00 -0.01 -0.05 -0.06 -0.05 9 6 0.03 -0.02 0.01 0.00 0.00 0.01 -0.05 0.06 -0.05 10 6 -0.04 0.01 -0.04 0.02 0.00 -0.01 0.05 0.02 0.10 11 6 -0.04 -0.01 -0.04 -0.02 0.00 0.01 0.05 -0.02 0.10 12 6 0.02 -0.03 0.02 -0.05 0.00 0.01 -0.01 0.12 -0.08 13 6 0.02 0.03 0.02 0.05 0.00 -0.01 -0.01 -0.12 -0.08 14 1 -0.15 0.21 -0.21 0.01 -0.03 0.02 -0.12 0.08 -0.06 15 1 -0.15 -0.21 -0.21 -0.01 -0.03 -0.02 -0.12 -0.08 -0.06 16 1 0.10 -0.02 0.08 0.00 -0.01 -0.03 -0.04 -0.01 0.01 17 1 -0.03 -0.03 0.02 0.02 0.03 0.00 -0.09 -0.14 -0.09 18 1 -0.03 0.03 0.02 -0.02 0.03 0.00 -0.09 0.14 -0.09 19 1 0.10 0.02 0.08 0.00 -0.01 0.03 -0.04 0.01 0.01 20 1 -0.01 -0.04 0.03 -0.07 -0.43 -0.15 0.08 0.42 0.30 21 1 -0.02 -0.27 -0.16 0.04 0.48 0.21 0.05 0.28 0.19 22 1 -0.01 0.04 0.03 0.07 -0.43 0.15 0.08 -0.42 0.30 23 1 -0.02 0.27 -0.16 -0.04 0.48 -0.21 0.05 -0.28 0.19 43 44 45 A A A Frequencies -- 1342.3289 1369.9585 1405.9492 Red. masses -- 1.7266 1.3203 1.5946 Frc consts -- 1.8330 1.4599 1.8571 IR Inten -- 1.3365 1.0246 2.1889 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 -0.02 -0.03 -0.02 -0.01 -0.06 0.00 9 6 0.01 0.00 0.00 0.02 -0.03 0.02 0.01 -0.06 0.00 10 6 0.01 0.00 0.00 0.02 -0.01 0.03 0.04 0.04 0.09 11 6 -0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.04 0.04 -0.09 12 6 0.00 0.00 0.00 -0.01 0.08 -0.06 0.03 -0.05 0.09 13 6 0.00 0.00 0.00 0.01 0.08 0.06 -0.03 -0.05 -0.09 14 1 -0.23 0.58 -0.26 0.00 -0.01 0.00 0.02 0.00 -0.01 15 1 0.23 0.58 0.26 0.00 -0.01 0.00 -0.02 0.00 0.01 16 1 0.00 0.00 -0.02 0.16 -0.01 0.29 0.20 0.05 0.30 17 1 0.02 0.03 0.00 0.11 0.24 0.09 0.20 0.38 0.15 18 1 -0.02 0.03 0.00 -0.11 0.24 -0.09 -0.20 0.38 -0.15 19 1 0.00 0.00 0.02 -0.16 -0.01 -0.29 -0.20 0.05 -0.30 20 1 -0.01 -0.04 -0.01 -0.06 -0.34 -0.23 0.01 0.24 0.14 21 1 0.01 0.03 0.02 -0.04 -0.30 -0.18 0.05 0.19 0.11 22 1 0.01 -0.04 0.01 0.06 -0.34 0.23 -0.01 0.24 -0.14 23 1 -0.01 0.03 -0.02 0.04 -0.30 0.18 -0.05 0.19 -0.11 46 47 48 A A A Frequencies -- 1430.2708 1479.2759 1523.9894 Red. masses -- 2.9879 1.9505 1.1303 Frc consts -- 3.6013 2.5147 1.5467 IR Inten -- 19.7230 3.0457 8.9359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 2 6 -0.05 -0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 3 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.02 0.02 0.02 0.01 0.01 0.00 0.00 0.00 0.00 7 8 0.02 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 6 0.03 0.07 0.02 -0.03 0.08 -0.04 0.03 0.02 0.02 9 6 0.03 -0.07 0.02 -0.03 -0.08 -0.04 -0.03 0.02 -0.02 10 6 -0.01 0.06 -0.07 0.09 -0.01 0.13 0.02 -0.01 0.01 11 6 -0.01 -0.06 -0.07 0.09 0.01 0.13 -0.02 -0.01 -0.01 12 6 -0.01 0.07 -0.01 -0.01 -0.04 -0.02 0.01 0.04 0.04 13 6 -0.01 -0.07 -0.01 -0.01 0.04 -0.02 -0.01 0.04 -0.04 14 1 0.32 -0.17 0.22 0.07 -0.03 0.06 0.00 0.00 0.00 15 1 0.32 0.17 0.22 0.07 0.03 0.06 0.00 0.00 0.00 16 1 0.03 -0.03 0.27 -0.30 0.01 -0.44 0.02 -0.01 0.03 17 1 -0.07 -0.10 -0.02 -0.18 -0.20 -0.16 -0.02 -0.09 -0.02 18 1 -0.07 0.10 -0.02 -0.18 0.20 -0.16 0.02 -0.09 0.02 19 1 0.03 0.03 0.27 -0.30 -0.01 -0.44 -0.02 -0.01 -0.03 20 1 0.06 0.20 0.13 -0.05 -0.15 -0.14 -0.25 -0.22 0.38 21 1 0.02 0.23 0.16 0.00 -0.12 -0.09 0.35 -0.23 0.23 22 1 0.06 -0.20 0.13 -0.05 0.15 -0.14 0.25 -0.22 -0.38 23 1 0.02 -0.23 0.16 0.00 0.12 -0.09 -0.35 -0.23 -0.23 49 50 51 A A A Frequencies -- 1535.6935 1557.5801 1589.3818 Red. masses -- 1.8622 1.6765 3.1805 Frc consts -- 2.5876 2.3964 4.7337 IR Inten -- 8.6054 0.7820 10.4981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.01 0.00 -0.07 0.01 0.01 0.00 0.00 2 6 0.00 0.08 0.01 0.00 0.07 0.01 -0.01 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.04 0.15 0.03 0.04 0.13 0.03 0.14 0.11 0.14 9 6 0.04 -0.15 0.03 0.04 -0.13 0.03 -0.14 0.11 -0.14 10 6 -0.02 0.05 -0.02 -0.03 0.05 -0.03 0.13 -0.07 0.15 11 6 -0.02 -0.05 -0.02 -0.03 -0.05 -0.03 -0.13 -0.07 -0.15 12 6 0.01 0.05 0.04 -0.01 0.00 -0.05 0.02 0.00 0.02 13 6 0.01 -0.05 0.04 -0.01 0.00 -0.05 -0.02 0.00 -0.02 14 1 -0.04 0.03 -0.08 -0.02 0.02 -0.06 -0.02 0.01 0.00 15 1 -0.04 -0.03 -0.08 -0.02 -0.02 -0.06 0.02 0.01 0.00 16 1 -0.06 -0.05 -0.02 -0.04 -0.06 -0.02 0.13 -0.09 0.23 17 1 -0.12 -0.15 -0.08 -0.10 -0.13 -0.06 -0.09 -0.42 -0.04 18 1 -0.12 0.15 -0.08 -0.10 0.13 -0.06 0.09 -0.42 0.04 19 1 -0.06 0.05 -0.02 -0.04 0.06 -0.02 -0.13 -0.09 -0.23 20 1 0.23 0.24 -0.31 -0.21 -0.13 0.42 0.09 0.04 -0.28 21 1 -0.31 0.26 -0.18 0.32 -0.15 0.25 -0.15 0.10 -0.11 22 1 0.23 -0.24 -0.31 -0.21 0.13 0.42 -0.09 0.04 0.28 23 1 -0.31 -0.26 -0.18 0.32 0.15 0.25 0.15 0.10 0.11 52 53 54 A A A Frequencies -- 1846.9054 1905.2566 3035.2725 Red. masses -- 12.7125 12.5294 1.0748 Frc consts -- 25.5488 26.7971 5.8340 IR Inten -- 555.1351 253.6534 11.6352 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.03 -0.03 0.04 -0.02 0.00 0.00 0.00 2 6 -0.03 -0.05 -0.03 -0.03 -0.04 -0.02 0.00 0.00 0.00 3 6 0.23 0.50 0.17 0.21 0.53 0.15 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 5 6 -0.23 0.50 -0.17 0.21 -0.53 0.15 0.00 0.00 0.00 6 8 -0.13 -0.34 -0.09 -0.12 -0.32 -0.08 0.00 0.00 0.00 7 8 0.13 -0.34 0.09 -0.12 0.32 -0.08 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 14 1 -0.04 0.11 -0.05 0.06 -0.12 0.03 0.00 0.00 0.00 15 1 0.04 0.11 0.05 0.06 0.12 0.03 0.00 0.00 0.00 16 1 0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 17 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 20 1 -0.01 0.02 0.03 -0.01 -0.03 -0.02 -0.11 0.04 -0.02 21 1 0.02 0.00 0.02 -0.01 -0.02 -0.01 0.48 0.22 -0.45 22 1 0.01 0.02 -0.03 -0.01 0.03 -0.02 0.11 0.04 0.02 23 1 -0.02 0.00 -0.02 -0.01 0.02 -0.01 -0.48 0.22 0.45 55 56 57 A A A Frequencies -- 3052.4320 3102.2330 3115.5088 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1823 6.2504 IR Inten -- 28.7444 3.3898 9.6820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.02 -0.04 0.06 0.02 0.01 0.06 0.02 0.01 13 6 0.03 0.02 -0.04 -0.06 0.02 -0.01 0.06 -0.02 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 20 1 0.17 -0.06 0.04 0.61 -0.25 0.21 -0.60 0.25 -0.21 21 1 -0.47 -0.21 0.44 0.06 0.04 -0.07 -0.11 -0.06 0.12 22 1 0.17 0.06 0.04 -0.62 -0.25 -0.21 -0.60 -0.25 -0.21 23 1 -0.47 0.21 0.44 -0.06 0.04 0.07 -0.11 0.06 0.12 58 59 60 A A A Frequencies -- 3173.7162 3184.7947 3195.2557 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5729 IR Inten -- 1.0191 7.2256 15.7550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.03 -0.04 -0.02 0.02 -0.03 0.01 -0.01 0.02 9 6 0.03 0.03 0.04 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 10 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 -0.06 0.00 11 6 0.00 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 16 1 0.03 0.29 -0.03 0.06 0.50 -0.05 0.08 0.63 -0.06 17 1 0.32 -0.32 0.46 0.24 -0.24 0.35 -0.15 0.14 -0.21 18 1 -0.32 -0.32 -0.46 0.24 0.24 0.35 0.15 0.14 0.21 19 1 -0.03 0.29 0.03 0.06 -0.50 -0.05 -0.08 0.63 0.06 20 1 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.01 0.00 0.00 0.02 0.01 0.01 0.02 0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3201.7717 3266.1738 3279.2974 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8491 6.9618 IR Inten -- 13.3770 1.4663 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 2 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.20 0.42 0.53 0.20 0.42 0.53 15 1 0.00 0.00 0.00 -0.20 0.42 -0.53 0.20 -0.42 0.53 16 1 0.06 0.48 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 -0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.06 -0.48 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 20 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.135912104.279412731.87758 X 1.00000 0.00000 -0.00015 Y 0.00000 1.00000 0.00000 Z 0.00015 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03170 Rotational constants (GHZ): 1.19588 0.85765 0.66062 1 imaginary frequencies ignored. Zero-point vibrational energy 475998.2 (Joules/Mol) 113.76631 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.52 156.95 195.24 232.51 261.30 (Kelvin) 321.49 342.33 524.03 585.40 596.09 759.62 804.53 852.29 865.24 902.95 1019.64 1054.05 1070.86 1100.64 1190.11 1205.97 1206.60 1257.11 1285.03 1291.68 1310.01 1376.97 1411.63 1418.15 1472.69 1477.11 1516.69 1537.83 1546.58 1603.32 1699.85 1707.30 1774.50 1823.81 1854.57 1895.08 1931.31 1971.06 2022.84 2057.84 2128.35 2192.68 2209.52 2241.01 2286.76 2657.28 2741.24 4367.07 4391.76 4463.42 4482.52 4566.26 4582.20 4597.25 4606.63 4699.29 4718.17 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487662 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.844 28.095 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192221D-66 -66.716199 -153.619726 Total V=0 0.473136D+17 16.674986 38.395575 Vib (Bot) 0.195206D-80 -80.709508 -185.840510 Vib (Bot) 1 0.388585D+01 0.589486 1.357342 Vib (Bot) 2 0.187793D+01 0.273679 0.630170 Vib (Bot) 3 0.150015D+01 0.176135 0.405566 Vib (Bot) 4 0.125040D+01 0.097050 0.223465 Vib (Bot) 5 0.110531D+01 0.043483 0.100124 Vib (Bot) 6 0.883963D+00 -0.053566 -0.123340 Vib (Bot) 7 0.824881D+00 -0.083609 -0.192516 Vib (Bot) 8 0.501823D+00 -0.299449 -0.689508 Vib (Bot) 9 0.435844D+00 -0.360669 -0.830471 Vib (Bot) 10 0.425658D+00 -0.370939 -0.854118 Vib (Bot) 11 0.303492D+00 -0.517853 -1.192401 Vib (Bot) 12 0.278172D+00 -0.555686 -1.279515 Vib (Bot) 13 0.254048D+00 -0.595085 -1.370234 Vib (Bot) 14 0.247949D+00 -0.605638 -1.394533 Vib (V=0) 0.480483D+03 2.681678 6.174791 Vib (V=0) 1 0.441789D+01 0.645214 1.485661 Vib (V=0) 2 0.244335D+01 0.387986 0.893371 Vib (V=0) 3 0.208128D+01 0.318331 0.732984 Vib (V=0) 4 0.184666D+01 0.266388 0.613381 Vib (V=0) 5 0.171314D+01 0.233793 0.538327 Vib (V=0) 6 0.151557D+01 0.180577 0.415794 Vib (V=0) 7 0.146459D+01 0.165715 0.381573 Vib (V=0) 8 0.120840D+01 0.082210 0.189295 Vib (V=0) 9 0.116329D+01 0.065690 0.151256 Vib (V=0) 10 0.115665D+01 0.063201 0.145525 Vib (V=0) 11 0.108490D+01 0.035389 0.081487 Vib (V=0) 12 0.107217D+01 0.030264 0.069686 Vib (V=0) 13 0.106084D+01 0.025649 0.059060 Vib (V=0) 14 0.105810D+01 0.024528 0.056477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105437D+07 6.022993 13.868454 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001405 -0.000000615 0.000001514 2 6 0.000000299 -0.000000484 -0.000001246 3 6 0.000001728 -0.000000097 -0.000000426 4 8 0.000001161 -0.000004491 -0.000001335 5 6 -0.000000206 -0.000001192 -0.000000861 6 8 0.000002178 -0.000002821 -0.000002036 7 8 0.000001641 -0.000002126 -0.000001765 8 6 0.000000731 -0.000003416 0.000003015 9 6 -0.000001342 0.000003203 0.000000659 10 6 -0.000000492 0.000000913 0.000000349 11 6 -0.000001963 0.000000922 -0.000001344 12 6 -0.000002920 0.000001643 0.000000577 13 6 0.000000084 0.000001378 -0.000000689 14 1 0.000001753 -0.000001947 0.000001063 15 1 0.000002153 -0.000000710 0.000001406 16 1 -0.000001434 0.000001615 0.000000635 17 1 0.000000030 0.000001584 0.000003093 18 1 -0.000000001 0.000001704 0.000003137 19 1 0.000000060 0.000000026 0.000000228 20 1 -0.000001181 0.000000424 -0.000001134 21 1 -0.000001508 0.000001802 -0.000001366 22 1 -0.000000026 0.000001174 -0.000002745 23 1 -0.000002147 0.000001512 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004491 RMS 0.000001657 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003112 RMS 0.000000467 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02088 0.00114 0.00188 0.00342 0.00911 Eigenvalues --- 0.00920 0.00969 0.01205 0.01275 0.01535 Eigenvalues --- 0.01588 0.01646 0.01884 0.01963 0.02204 Eigenvalues --- 0.02546 0.02681 0.02888 0.03277 0.03423 Eigenvalues --- 0.03644 0.03897 0.04138 0.04311 0.04595 Eigenvalues --- 0.04920 0.05075 0.05636 0.06202 0.07186 Eigenvalues --- 0.07871 0.09006 0.10396 0.11203 0.11758 Eigenvalues --- 0.11886 0.12435 0.15679 0.16696 0.20486 Eigenvalues --- 0.21311 0.22670 0.23557 0.24443 0.25997 Eigenvalues --- 0.27786 0.30278 0.31121 0.32513 0.32788 Eigenvalues --- 0.33292 0.33856 0.34367 0.35651 0.35807 Eigenvalues --- 0.35926 0.35943 0.37668 0.40155 0.40942 Eigenvalues --- 0.44225 0.90616 0.91626 Eigenvectors required to have negative eigenvalues: R3 R6 R21 D3 D7 1 0.57525 0.43973 0.24909 0.14906 -0.14468 D65 D73 D68 D32 D57 1 -0.13939 0.13127 -0.12649 -0.12528 0.12246 Angle between quadratic step and forces= 69.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 0.00000 0.00000 0.00000 0.00000 2.64165 R2 2.79571 0.00000 0.00000 0.00000 0.00000 2.79571 R3 4.32855 0.00000 0.00000 0.00000 0.00000 4.32855 R4 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R5 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R6 4.32859 0.00000 0.00000 -0.00004 -0.00004 4.32855 R7 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R8 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R9 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R10 4.78022 0.00000 0.00000 -0.00002 -0.00002 4.78021 R11 2.64594 0.00000 0.00000 0.00000 0.00000 2.64594 R12 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R13 2.65213 0.00000 0.00000 0.00000 0.00000 2.65213 R14 2.62938 0.00000 0.00000 0.00000 0.00000 2.62938 R15 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R16 2.62938 0.00000 0.00000 0.00000 0.00000 2.62938 R17 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R18 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R19 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R20 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R21 4.81835 0.00000 0.00000 -0.00001 -0.00001 4.81834 R22 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R23 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R24 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R25 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R26 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R27 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 A1 1.87252 0.00000 0.00000 0.00000 0.00000 1.87252 A2 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A3 2.20583 0.00000 0.00000 0.00000 0.00000 2.20583 A4 1.73301 0.00000 0.00000 0.00001 0.00001 1.73302 A5 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A6 1.58856 0.00000 0.00000 0.00000 0.00000 1.58856 A7 1.87253 0.00000 0.00000 0.00000 0.00000 1.87252 A8 1.86686 0.00000 0.00000 0.00001 0.00001 1.86687 A9 2.20584 0.00000 0.00000 -0.00001 -0.00001 2.20583 A10 1.73302 0.00000 0.00000 0.00001 0.00001 1.73302 A11 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A12 1.58855 0.00000 0.00000 0.00001 0.00001 1.58856 A13 1.88593 0.00000 0.00000 0.00000 0.00000 1.88594 A14 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A15 1.61502 0.00000 0.00000 -0.00001 -0.00001 1.61502 A16 2.12041 0.00000 0.00000 -0.00001 -0.00001 2.12041 A17 1.49084 0.00000 0.00000 0.00000 0.00000 1.49084 A18 1.57872 0.00000 0.00000 -0.00001 -0.00001 1.57871 A19 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 A20 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A21 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A22 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A23 2.06953 0.00000 0.00000 0.00001 0.00001 2.06954 A24 2.08825 0.00000 0.00000 -0.00001 -0.00001 2.08825 A25 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A26 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06954 A27 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A28 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A29 1.65437 0.00000 0.00000 0.00001 0.00001 1.65437 A30 1.73074 0.00000 0.00000 -0.00002 -0.00002 1.73072 A31 1.71669 0.00000 0.00000 0.00001 0.00001 1.71669 A32 2.08269 0.00000 0.00000 0.00000 0.00000 2.08270 A33 2.08816 0.00000 0.00000 0.00000 0.00000 2.08817 A34 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A35 1.65437 0.00000 0.00000 0.00000 0.00000 1.65437 A36 1.73072 0.00000 0.00000 0.00000 0.00000 1.73072 A37 1.71669 0.00000 0.00000 0.00000 0.00000 1.71670 A38 2.08270 0.00000 0.00000 -0.00001 -0.00001 2.08270 A39 1.50592 0.00000 0.00000 0.00000 0.00000 1.50592 A40 2.08818 0.00000 0.00000 -0.00001 -0.00001 2.08817 A41 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A42 2.02651 0.00000 0.00000 0.00001 0.00001 2.02652 A43 1.43477 0.00000 0.00000 0.00000 0.00000 1.43477 A44 1.96956 0.00000 0.00000 0.00000 0.00000 1.96957 A45 1.93407 0.00000 0.00000 0.00001 0.00001 1.93408 A46 1.85773 0.00000 0.00000 0.00000 0.00000 1.85773 A47 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A48 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A49 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A50 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A51 1.93409 0.00000 0.00000 -0.00001 -0.00001 1.93408 A52 1.85773 0.00000 0.00000 0.00001 0.00001 1.85773 A53 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A54 1.90617 0.00000 0.00000 0.00001 0.00001 1.90618 A55 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A56 1.11569 0.00000 0.00000 -0.00001 -0.00001 1.11567 A57 1.85928 0.00000 0.00000 0.00000 0.00000 1.85927 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -1.84605 0.00000 0.00000 0.00000 0.00000 -1.84605 D3 2.61592 0.00000 0.00000 -0.00003 -0.00003 2.61590 D4 1.84604 0.00000 0.00000 0.00001 0.00001 1.84605 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.82122 0.00000 0.00000 -0.00002 -0.00002 -1.82124 D7 -2.61590 0.00000 0.00000 0.00000 0.00000 -2.61590 D8 1.82125 0.00000 0.00000 -0.00001 -0.00001 1.82124 D9 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SOPHOCLES Job cpu time: 0 days 0 hours 25 minutes 37.5 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 7 16:25:28 2014.