Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87890/Gau-23227.inp" -scrdir="/home/scan-user-1/run/87890/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23228. 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 11-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6497590.cx1b/rwf -------------------------------------------------------- # opt=(qst2,tight) freq b3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,7=10,14=-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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,7=10,14=-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 -1.72587 -1.90247 1.87286 C -0.78321 -1.02503 1.49716 C -0.94144 0.01242 0.41464 C 0.18989 -0.43364 -0.55425 C 0.7291 -1.6213 0.20199 C 0.75892 -2.88217 -0.25516 H -1.55065 -2.63093 2.65949 H 0.18945 -1.04565 1.99349 H 1.11334 -1.40992 1.20225 H 0.38707 -3.14064 -1.24479 H 1.15781 -3.69882 0.33992 H -2.70929 -1.91982 1.40698 H -0.7768 1.0383 0.77755 H -1.93476 -0.00221 -0.05523 H -0.18387 -0.69256 -1.55473 H 0.93756 0.36236 -0.69066 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.52308 -1.68541 -1.94062 C 3.06229 -2.87307 -1.18438 C 3.09211 -4.13394 -1.64153 C 0.60732 -3.15424 0.48649 C 1.54998 -2.27679 0.11079 C 1.39175 -1.23935 -0.97173 H 3.27075 -0.88941 -2.07703 H 3.44653 -2.66169 -0.18412 H 2.52264 -2.29741 0.60712 H 0.39843 -1.25398 -1.4416 H 1.55639 -0.21347 -0.60882 H 2.14932 -1.94432 -2.9411 H 3.491 -4.95059 -1.04645 H 2.72026 -4.39241 -2.63116 H -0.3761 -3.17158 0.02061 H 0.78254 -3.8827 1.27313 Iteration 1 RMS(Cart)= 0.09607751 RMS(Int)= 0.91105380 Iteration 2 RMS(Cart)= 0.05372489 RMS(Int)= 0.90478462 Iteration 3 RMS(Cart)= 0.04890397 RMS(Int)= 0.90256052 Iteration 4 RMS(Cart)= 0.04492917 RMS(Int)= 0.90302923 Iteration 5 RMS(Cart)= 0.03986073 RMS(Int)= 0.90556153 Iteration 6 RMS(Cart)= 0.03576866 RMS(Int)= 0.90952592 Iteration 7 RMS(Cart)= 0.03358364 RMS(Int)= 0.91303243 Iteration 8 RMS(Cart)= 0.02317292 RMS(Int)= 0.91555693 Iteration 9 RMS(Cart)= 0.00248606 RMS(Int)= 0.91658418 Iteration 10 RMS(Cart)= 0.00104281 RMS(Int)= 0.91697713 Iteration 11 RMS(Cart)= 0.00050596 RMS(Int)= 0.91713283 Iteration 12 RMS(Cart)= 0.00027861 RMS(Int)= 0.91719849 Iteration 13 RMS(Cart)= 0.00016663 RMS(Int)= 0.91722844 Iteration 14 RMS(Cart)= 0.00010356 RMS(Int)= 0.91724331 Iteration 15 RMS(Cart)= 0.00006536 RMS(Int)= 0.91725129 Iteration 16 RMS(Cart)= 0.00004149 RMS(Int)= 0.91725585 Iteration 17 RMS(Cart)= 0.00002639 RMS(Int)= 0.91725857 Iteration 18 RMS(Cart)= 0.00001680 RMS(Int)= 0.91726023 Iteration 19 RMS(Cart)= 0.00001070 RMS(Int)= 0.91726127 Iteration 20 RMS(Cart)= 0.00000682 RMS(Int)= 0.91726192 Iteration 21 RMS(Cart)= 0.00000434 RMS(Int)= 0.91726233 Iteration 22 RMS(Cart)= 0.00000277 RMS(Int)= 0.91726259 Iteration 23 RMS(Cart)= 0.00000176 RMS(Int)= 0.91726276 Iteration 24 RMS(Cart)= 0.00000112 RMS(Int)= 0.91726286 Iteration 25 RMS(Cart)= 0.00000072 RMS(Int)= 0.91726293 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.91726297 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.91726300 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.91726302 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.91726303 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.91726304 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91726304 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91726304 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91726304 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91726305 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5351 2.6856 0.1570 0.1506 0.9588 2 6.4535 4.7323 -1.7576 -1.7212 0.9793 3 2.0529 2.0663 0.0134 0.0134 1.0000 4 2.0566 2.0667 0.0100 0.0100 1.0000 5 2.8492 2.6981 -0.1570 -0.1511 0.9621 6 2.0639 2.0639 0.0000 0.0000 7 2.9383 4.6594 1.7576 1.7212 0.9793 8 2.0798 2.0663 -0.0134 -0.0134 1.0000 9 2.0767 2.0667 -0.0100 -0.0100 1.0000 10 2.8491 2.6981 -0.1570 -0.1511 0.9621 11 2.0767 2.0667 -0.0100 -0.0100 1.0000 12 2.0798 2.0663 -0.0134 -0.0134 1.0000 13 2.5351 2.6856 0.1570 0.1506 0.9588 14 2.0639 2.0639 0.0000 0.0000 15 2.0566 2.0667 0.0100 0.0100 1.0000 16 2.0529 2.0663 0.0134 0.0134 1.0000 17 1.0493 1.3922 0.3480 0.3429 0.9853 18 2.1271 2.1221 -0.0784 -0.0050 0.0637 19 2.1241 2.0945 -0.0749 -0.0296 0.3949 20 1.7128 1.7310 0.1153 0.0182 0.1581 21 1.9673 1.8738 0.0007 -0.0935 22 2.0320 2.0224 -0.0842 -0.0096 0.1137 23 2.1863 2.1875 0.0000 0.0011 24 2.0785 2.0476 -0.0301 -0.0309 1.0280 25 2.0183 2.0482 0.0301 0.0298 0.9914 26 1.7453 1.4068 -0.3480 -0.3386 0.9729 27 1.9703 2.0953 0.0784 0.1250 1.5941 28 1.9743 2.0681 0.0749 0.0937 1.2521 29 1.9434 1.8970 -0.1153 -0.0464 0.4027 30 1.9686 2.0503 -0.0007 0.0816 31 1.8636 1.8989 0.0842 0.0353 0.4197 32 1.7453 1.4068 -0.3480 -0.3386 0.9729 33 1.9686 2.0503 -0.0007 0.0816 34 1.9434 1.8970 -0.1153 -0.0464 0.4027 35 1.9743 2.0681 0.0749 0.0937 1.2521 36 1.9703 2.0953 0.0784 0.1250 1.5941 37 1.8636 1.8989 0.0842 0.0353 0.4197 38 2.1863 2.1875 0.0000 0.0011 39 2.0183 2.0482 0.0301 0.0298 0.9914 40 2.0785 2.0476 -0.0301 -0.0309 1.0280 41 1.0493 1.3922 0.3480 0.3429 0.9853 42 1.9673 1.8738 0.0007 -0.0935 43 1.7128 1.7310 0.1153 0.0182 0.1581 44 2.1241 2.0945 -0.0749 -0.0296 0.3949 45 2.1271 2.1221 -0.0784 -0.0050 0.0637 46 2.0320 2.0224 -0.0842 -0.0096 0.1137 47 1.7325 1.9085 0.1780 0.1760 0.9891 48 -1.4010 -1.2349 0.1779 0.1661 0.9340 49 3.1375 -2.7245 -2.6328 -5.8619 2.2265 50 0.0040 0.4153 0.5086 0.4113 0.8087 51 -0.0077 0.0893 -0.0009 0.0970 52 -3.1412 -3.0541 3.1406 0.0871 0.0277 53 0.0000 0.0000 0.0000 0.0000 54 -2.0004 -2.0669 -0.0508 -0.0665 1.3087 55 2.1330 2.1060 -0.0234 -0.0270 1.1570 56 -2.1330 -2.1060 0.0234 0.0270 1.1570 57 2.1498 2.1103 -0.0275 -0.0395 1.4377 58 0.0000 0.0000 0.0000 0.0000 59 2.0004 2.0669 0.0508 0.0665 1.3087 60 0.0000 0.0000 0.0000 0.0000 61 -2.1498 -2.1103 0.0275 0.0395 1.4377 62 -2.0884 -1.9156 0.1780 0.1728 0.9711 63 2.1282 2.5136 -2.6328 0.3854 -0.1464 64 0.0095 0.1132 -0.0009 0.1037 65 1.0453 1.2278 0.1778 0.1825 1.0262 66 -1.0213 -0.6262 0.5086 0.3950 0.7766 67 -3.1400 -3.0266 3.1406 0.1134 0.0361 68 0.0000 0.0000 0.0000 0.0000 69 2.1021 2.0476 -0.0508 -0.0545 1.0715 70 -2.0863 -2.0713 -0.0234 0.0150 -0.6435 71 2.0863 2.0713 0.0234 -0.0150 -0.6435 72 -2.0948 -2.1643 -0.0275 -0.0695 2.5295 73 0.0000 0.0000 0.0000 0.0000 74 -2.1021 -2.0476 0.0508 0.0545 1.0715 75 0.0000 0.0000 0.0000 0.0000 76 2.0948 2.1643 0.0275 0.0695 2.5294 77 2.0885 1.9156 -0.1780 -0.1728 0.9711 78 -1.0453 -1.2278 -0.1779 -0.1825 1.0262 79 -0.0095 -0.1132 0.0009 -0.1037 80 3.1400 3.0266 -3.1406 -0.1134 0.0361 81 -2.1282 -2.5135 2.6328 -0.3854 -0.1464 82 1.0213 0.6262 -0.5086 -0.3950 0.7767 83 -1.7325 -1.9085 -0.1780 -0.1760 0.9891 84 0.0077 -0.0893 0.0009 -0.0970 85 -3.1375 2.7245 2.6328 5.8619 2.2265 86 1.4010 1.2349 -0.1778 -0.1661 0.9340 87 3.1412 3.0541 -3.1406 -0.0871 0.0277 88 -0.0040 -0.4153 -0.5086 -0.4113 0.8087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4212 1.3415 1.5077 estimate D2E/DX2 ! ! R2 R(1,6) 2.5042 3.415 1.5549 estimate D2E/DX2 ! ! R3 R(1,7) 1.0935 1.0863 1.1006 estimate D2E/DX2 ! ! R4 R(1,12) 1.0936 1.0883 1.0989 estimate D2E/DX2 ! ! R5 R(2,3) 1.4278 1.5077 1.3415 estimate D2E/DX2 ! ! R6 R(2,8) 1.0922 1.0922 1.0922 estimate D2E/DX2 ! ! R7 R(3,4) 2.4657 1.5549 3.415 estimate D2E/DX2 ! ! R8 R(3,13) 1.0935 1.1006 1.0863 estimate D2E/DX2 ! ! R9 R(3,14) 1.0936 1.0989 1.0883 estimate D2E/DX2 ! ! R10 R(4,5) 1.4278 1.5077 1.3415 estimate D2E/DX2 ! ! R11 R(4,15) 1.0936 1.0989 1.0883 estimate D2E/DX2 ! ! R12 R(4,16) 1.0935 1.1006 1.0863 estimate D2E/DX2 ! ! R13 R(5,6) 1.4212 1.3415 1.5077 estimate D2E/DX2 ! ! R14 R(5,9) 1.0922 1.0922 1.0922 estimate D2E/DX2 ! ! R15 R(6,10) 1.0936 1.0883 1.0989 estimate D2E/DX2 ! ! R16 R(6,11) 1.0935 1.0863 1.1006 estimate D2E/DX2 ! ! A1 A(2,1,6) 79.7684 60.1225 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5873 121.8733 112.8888 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.007 121.7011 113.1216 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1791 98.1342 111.3488 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.3585 112.7151 112.7944 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8767 116.4253 106.7749 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.332 125.2677 125.2677 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3173 119.0897 115.6412 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.3506 115.6411 119.0897 estimate D2E/DX2 ! ! A10 A(2,3,4) 80.6014 100.0 60.1222 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.0498 112.8888 121.8733 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4927 113.1215 121.7012 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.6879 111.3488 98.134 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.4715 112.7943 112.7155 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.8001 106.775 116.4252 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.6016 100.0 60.1225 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.4713 112.7944 112.7151 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.688 111.3488 98.1342 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4927 113.1216 121.7011 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0497 112.8888 121.8733 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.8001 106.7749 116.4253 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.332 125.2677 125.2677 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.3507 115.6412 119.0897 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3172 119.0897 115.6411 estimate D2E/DX2 ! ! A25 A(1,6,5) 79.7682 60.1222 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.3586 112.7154 112.7943 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.179 98.134 111.3488 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.007 121.7012 113.1215 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5873 121.8733 112.8888 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8767 116.4252 106.775 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 109.3511 99.2649 119.6598 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -70.7536 -80.2715 -59.8909 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.1004 179.7635 -121.9354 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.7949 0.2271 58.5139 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 5.1187 -0.4414 -0.5422 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -174.986 -179.9779 179.9071 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 -0.0001 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.4254 -114.6135 -120.4389 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.6638 122.2122 119.5354 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6637 -122.2123 -119.5354 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.9109 123.1743 120.0257 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0001 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.4254 114.6135 120.4391 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0001 0.0 0.0001 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.9108 -123.1742 -120.0255 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -109.7568 -119.6593 -99.2653 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.016 121.936 -179.7634 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 6.4862 0.5427 0.4413 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.3479 59.8914 80.2712 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.8793 -58.5133 -0.2269 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -173.4091 -179.9066 179.9778 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 -0.0001 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.3181 120.439 114.6135 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.6741 -119.5354 -122.2122 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.6741 119.5354 122.2123 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -124.0077 -120.0255 -123.1742 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 0.0 0.0001 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.3181 -120.439 -114.6135 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0001 0.0001 0.0001 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 124.0078 120.0256 123.1743 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 109.7569 119.6598 99.2649 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.3478 -59.8909 -80.2715 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -6.486 -0.5422 -0.4414 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 173.4093 179.9071 -179.9779 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.0157 -121.9354 179.7635 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.8796 58.5139 0.2271 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -109.351 -99.2653 -119.6593 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -5.1185 0.4413 0.5427 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.1007 -179.7634 121.936 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 70.7537 80.2712 59.8914 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 174.9861 179.9778 -179.9066 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.7946 -0.2269 -58.5133 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. 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 -1.453923 -2.163180 1.579609 2 6 0 -0.755449 -0.935210 1.424732 3 6 0 -1.236952 0.204391 0.712015 4 6 0 0.557070 -0.502955 -0.824414 5 6 0 0.699287 -1.508783 0.178873 6 6 0 0.368172 -2.881594 0.019138 7 1 0 -1.245970 -2.839150 2.413554 8 1 0 0.229348 -0.856553 1.890391 9 1 0 1.096456 -1.198438 1.147786 10 1 0 -0.108718 -3.225479 -0.903012 11 1 0 0.829953 -3.657644 0.635700 12 1 0 -2.405628 -2.319857 1.064097 13 1 0 -1.011849 1.211540 1.073435 14 1 0 -2.262372 0.187230 0.332201 15 1 0 0.265802 -0.809577 -1.832971 16 1 0 1.292015 0.303173 -0.899632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421184 0.000000 3 C 2.530848 1.427761 0.000000 4 C 3.546796 2.639736 2.465657 0.000000 5 C 2.650775 1.999352 2.639740 1.427761 0.000000 6 C 2.504239 2.650779 3.546802 2.530848 1.421184 7 H 1.093455 2.200765 3.486898 4.381004 3.247723 8 H 2.153430 1.092177 2.159677 2.757281 1.890910 9 H 2.760730 1.890910 2.757285 2.159678 1.092177 10 H 3.016863 3.328961 3.955406 2.803853 2.184123 11 H 2.887987 3.247725 4.381008 3.486899 2.200766 12 H 1.093637 2.184123 2.803853 3.955399 3.328958 13 H 3.440985 2.190362 1.093455 3.000471 3.335923 14 H 2.781015 2.173549 1.093637 3.124639 3.416342 15 H 4.054059 3.416338 3.124637 1.093637 2.173549 16 H 4.446314 3.335921 3.000473 1.093455 2.190361 6 7 8 9 10 6 C 0.000000 7 H 2.887989 0.000000 8 H 2.760733 2.526055 0.000000 9 H 2.153430 3.127470 1.191731 0.000000 10 H 1.093637 3.527351 3.678206 3.125238 0.000000 11 H 1.093455 2.853095 3.127473 2.526055 1.853511 12 H 3.016861 1.853512 3.125239 3.678203 3.156813 13 H 4.446318 4.273034 2.546565 3.202885 4.940559 14 H 4.054066 3.811047 3.118671 3.723840 4.220256 15 H 2.781015 4.943440 3.723837 3.118672 2.615659 16 H 3.440983 5.224248 3.202882 2.546566 3.796505 11 12 13 14 15 11 H 0.000000 12 H 3.527347 0.000000 13 H 5.224251 3.796508 0.000000 14 H 4.943444 2.615660 1.778327 0.000000 15 H 3.811049 4.220247 3.763576 3.474660 0.000000 16 H 4.273034 4.940555 3.166373 3.763579 1.778327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.252100 1.260768 0.189579 2 6 0 -0.999676 -0.001080 -0.413567 3 6 0 -1.232848 -1.269992 0.197983 4 6 0 1.232809 -1.270027 0.197984 5 6 0 0.999676 -0.001108 -0.413567 6 6 0 1.252139 1.260733 0.189578 7 1 0 -1.426516 2.157894 -0.410746 8 1 0 -0.595865 0.000243 -1.428350 9 1 0 0.595866 0.000229 -1.428350 10 1 0 1.578428 1.313142 1.232090 11 1 0 1.426579 2.157854 -0.410746 12 1 0 -1.578384 1.313188 1.232092 13 1 0 -1.583217 -2.112262 -0.404899 14 1 0 -1.737351 -1.296849 1.167930 15 1 0 1.737308 -1.296899 1.167933 16 1 0 1.583156 -2.112306 -0.404898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2611368 3.7280062 2.2850574 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5158135416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.55D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19627039. 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) = -234.389982162 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0098 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19307 -10.19305 -10.18721 -10.18720 -10.18447 Alpha occ. eigenvalues -- -10.18447 -0.82005 -0.74053 -0.67515 -0.64214 Alpha occ. eigenvalues -- -0.61244 -0.51503 -0.48371 -0.43716 -0.43294 Alpha occ. eigenvalues -- -0.40297 -0.39137 -0.37871 -0.36208 -0.34904 Alpha occ. eigenvalues -- -0.30385 -0.20011 -0.18007 Alpha virt. eigenvalues -- -0.03867 -0.03648 0.07102 0.11863 0.12465 Alpha virt. eigenvalues -- 0.14031 0.16463 0.16860 0.17380 0.17907 Alpha virt. eigenvalues -- 0.18032 0.20948 0.27931 0.28676 0.33213 Alpha virt. eigenvalues -- 0.36244 0.39933 0.46597 0.47315 0.53450 Alpha virt. eigenvalues -- 0.54438 0.56150 0.59335 0.59679 0.62268 Alpha virt. eigenvalues -- 0.62290 0.64108 0.64441 0.72290 0.75668 Alpha virt. eigenvalues -- 0.77888 0.79673 0.81829 0.84611 0.85622 Alpha virt. eigenvalues -- 0.86187 0.87581 0.88642 0.91913 0.92567 Alpha virt. eigenvalues -- 0.93118 0.96675 0.97941 1.00313 1.12603 Alpha virt. eigenvalues -- 1.13597 1.22060 1.25284 1.28190 1.36466 Alpha virt. eigenvalues -- 1.37231 1.45458 1.56278 1.59605 1.72438 Alpha virt. eigenvalues -- 1.72530 1.77975 1.84585 1.85139 1.89591 Alpha virt. eigenvalues -- 1.93097 1.96595 1.97217 1.99482 2.03990 Alpha virt. eigenvalues -- 2.08888 2.14589 2.16984 2.26116 2.27977 Alpha virt. eigenvalues -- 2.28685 2.36410 2.36774 2.40436 2.49701 Alpha virt. eigenvalues -- 2.53813 2.55360 2.75316 2.75851 2.80765 Alpha virt. eigenvalues -- 2.86621 4.13724 4.21300 4.24967 4.33199 Alpha virt. eigenvalues -- 4.42837 4.67352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139329 0.597653 -0.038203 -0.004472 -0.047255 -0.001149 2 C 0.597653 4.999983 0.562584 -0.044582 -0.205779 -0.047255 3 C -0.038203 0.562584 5.132279 0.043330 -0.044581 -0.004472 4 C -0.004472 -0.044582 0.043330 5.132280 0.562584 -0.038203 5 C -0.047255 -0.205779 -0.044581 0.562584 4.999983 0.597653 6 C -0.001149 -0.047255 -0.004472 -0.038203 0.597653 5.139327 7 H 0.365194 -0.027036 0.003977 -0.000057 -0.000142 0.001557 8 H -0.057801 0.414248 -0.058115 0.004211 -0.073730 0.002300 9 H 0.002300 -0.073730 0.004212 -0.058115 0.414248 -0.057801 10 H -0.000050 -0.000130 0.000443 -0.008386 -0.033522 0.369371 11 H 0.001557 -0.000142 -0.000057 0.003977 -0.027036 0.365194 12 H 0.369371 -0.033523 -0.008386 0.000443 -0.000130 -0.000050 13 H 0.003829 -0.026339 0.365283 -0.000398 0.000029 -0.000012 14 H -0.008788 -0.035471 0.368563 0.000806 0.000525 0.000436 15 H 0.000436 0.000525 0.000806 0.368563 -0.035471 -0.008788 16 H -0.000012 0.000029 -0.000398 0.365283 -0.026339 0.003829 7 8 9 10 11 12 1 C 0.365194 -0.057801 0.002300 -0.000050 0.001557 0.369371 2 C -0.027036 0.414248 -0.073730 -0.000130 -0.000142 -0.033523 3 C 0.003977 -0.058115 0.004212 0.000443 -0.000057 -0.008386 4 C -0.000057 0.004211 -0.058115 -0.008386 0.003977 0.000443 5 C -0.000142 -0.073730 0.414248 -0.033522 -0.027036 -0.000130 6 C 0.001557 0.002300 -0.057801 0.369371 0.365194 -0.000050 7 H 0.553208 -0.005628 0.000891 0.000266 -0.000896 -0.040496 8 H -0.005628 0.681602 -0.060462 -0.000442 0.000891 0.005510 9 H 0.000891 -0.060462 0.681602 0.005510 -0.005628 -0.000442 10 H 0.000266 -0.000442 0.005510 0.556865 -0.040496 -0.000885 11 H -0.000896 0.000891 -0.005628 -0.040496 0.553208 0.000266 12 H -0.040496 0.005510 -0.000442 -0.000885 0.000266 0.556865 13 H -0.000190 -0.006061 0.000673 0.000003 -0.000001 -0.000023 14 H 0.000012 0.005689 -0.000443 -0.000066 0.000005 0.005289 15 H 0.000005 -0.000443 0.005689 0.005289 0.000012 -0.000066 16 H -0.000001 0.000673 -0.006061 -0.000023 -0.000190 0.000003 13 14 15 16 1 C 0.003829 -0.008788 0.000436 -0.000012 2 C -0.026339 -0.035471 0.000525 0.000029 3 C 0.365283 0.368563 0.000806 -0.000398 4 C -0.000398 0.000806 0.368563 0.365283 5 C 0.000029 0.000525 -0.035471 -0.026339 6 C -0.000012 0.000436 -0.008788 0.003829 7 H -0.000190 0.000012 0.000005 -0.000001 8 H -0.006061 0.005689 -0.000443 0.000673 9 H 0.000673 -0.000443 0.005689 -0.006061 10 H 0.000003 -0.000066 0.005289 -0.000023 11 H -0.000001 0.000005 0.000012 -0.000190 12 H -0.000023 0.005289 -0.000066 0.000003 13 H 0.564637 -0.048188 0.000190 -0.000641 14 H -0.048188 0.572174 -0.000614 0.000190 15 H 0.000190 -0.000614 0.572174 -0.048188 16 H -0.000641 0.000190 -0.048188 0.564637 Mulliken charges: 1 1 C -0.321938 2 C -0.081036 3 C -0.327263 4 C -0.327263 5 C -0.081037 6 C -0.321937 7 H 0.149335 8 H 0.147557 9 H 0.147558 10 H 0.146254 11 H 0.149334 12 H 0.146254 13 H 0.147210 14 H 0.139882 15 H 0.139881 16 H 0.147210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026350 2 C 0.066521 3 C -0.040172 4 C -0.040172 5 C 0.066521 6 C -0.026349 Electronic spatial extent (au): = 609.1386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4029 Z= -0.4962 Tot= 0.6392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1544 YY= -36.8819 ZZ= -36.1718 XY= 0.0001 XZ= 0.0000 YZ= 0.2949 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0850 YY= 1.1875 ZZ= 1.8976 XY= 0.0001 XZ= 0.0000 YZ= 0.2949 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 3.1487 ZZZ= -0.1971 XYY= 0.0001 XXY= -2.2620 XXZ= 4.9373 XZZ= 0.0000 YZZ= 0.8986 YYZ= -3.4968 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -418.9865 YYYY= -341.5652 ZZZZ= -94.3543 XXXY= 0.0011 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.1029 ZZZX= 0.0000 ZZZY= 1.3053 XXYY= -109.7685 XXZZ= -77.8510 YYZZ= -73.2194 XXYZ= -0.0288 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.255158135416D+02 E-N=-9.927801252913D+02 KE= 2.321118040732D+02 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 0.006505228 0.041187042 0.002552763 2 6 -0.111252852 0.021460994 0.066810297 3 6 -0.005334585 -0.019512540 0.024324499 4 6 0.014225154 -0.027224391 0.007572504 5 6 0.076085113 -0.052403191 -0.093628833 6 6 0.019126451 0.036211296 -0.008255855 7 1 0.006865948 0.000649478 -0.008667524 8 1 -0.049920381 0.017556104 0.037055459 9 1 0.043866527 -0.019422122 -0.043265173 10 1 0.001431771 0.003073395 0.003865190 11 1 -0.007992147 0.006507790 0.004057191 12 1 0.004704007 0.001783499 0.001063295 13 1 0.015409930 -0.004690668 -0.006838332 14 1 0.005042032 -0.007973768 -0.006695689 15 1 -0.009696668 -0.002162485 0.005927376 16 1 -0.009065528 0.004959567 0.014122832 ------------------------------------------------------------------- Cartesian Forces: Max 0.111252852 RMS 0.032152014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093938440 RMS 0.030037295 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00712 0.01747 0.01765 0.01765 0.03085 Eigenvalues --- 0.03173 0.03593 0.03684 0.04789 0.04805 Eigenvalues --- 0.04908 0.04994 0.05096 0.05913 0.07398 Eigenvalues --- 0.07439 0.07704 0.08243 0.08409 0.08857 Eigenvalues --- 0.08868 0.09991 0.10185 0.12647 0.15995 Eigenvalues --- 0.16000 0.17448 0.21937 0.34394 0.34396 Eigenvalues --- 0.34396 0.34396 0.34414 0.34416 0.34416 Eigenvalues --- 0.34416 0.34562 0.34562 0.37486 0.39997 Eigenvalues --- 0.40884 0.420391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D30 D26 D15 1 0.22901 0.22200 0.22106 0.22106 0.22042 D11 D12 D27 D28 D23 1 0.22042 0.21884 0.21311 0.20069 0.20069 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05224 -0.05224 0.00784 0.04908 2 R2 -0.58433 0.58433 0.00000 0.01747 3 R3 0.00446 -0.00446 0.00112 0.01765 4 R4 0.00334 -0.00334 -0.03081 0.01765 5 R5 -0.05224 0.05224 -0.05588 0.03085 6 R6 0.00000 0.00000 0.00000 0.03173 7 R7 0.58433 -0.58433 0.00000 0.03593 8 R8 -0.00446 0.00446 0.06197 0.03684 9 R9 -0.00334 0.00334 0.00126 0.04789 10 R10 -0.05224 0.05224 0.00000 0.04805 11 R11 -0.00334 0.00334 0.00000 0.00712 12 R12 -0.00446 0.00446 0.00000 0.04994 13 R13 0.05224 -0.05224 0.00458 0.05096 14 R14 0.00000 0.00000 -0.00111 0.05913 15 R15 0.00334 -0.00334 0.00000 0.07398 16 R16 0.00446 -0.00446 -0.00686 0.07439 17 A1 0.11368 -0.11368 -0.01297 0.07704 18 A2 -0.01371 0.01371 0.00000 0.08243 19 A3 -0.01280 0.01280 -0.00010 0.08409 20 A4 0.03412 -0.03412 0.00134 0.08857 21 A5 -0.00794 0.00794 0.00000 0.08868 22 A6 -0.01819 0.01819 0.00000 0.09991 23 A7 0.00040 -0.00040 -0.06793 0.10185 24 A8 -0.01022 0.01022 0.00000 0.12647 25 A9 0.00981 -0.00981 0.00067 0.15995 26 A10 -0.11334 0.11334 0.00000 0.16000 27 A11 0.03595 -0.03595 0.00000 0.17448 28 A12 0.03365 -0.03365 0.05812 0.21937 29 A13 -0.03735 0.03735 0.00138 0.34394 30 A14 0.00528 -0.00528 -0.00252 0.34396 31 A15 0.03052 -0.03052 0.00002 0.34396 32 A16 -0.11334 0.11334 -0.00252 0.34396 33 A17 0.00528 -0.00528 0.00101 0.34414 34 A18 -0.03735 0.03735 -0.00322 0.34416 35 A19 0.03365 -0.03365 -0.00011 0.34416 36 A20 0.03595 -0.03595 -0.00322 0.34416 37 A21 0.03052 -0.03052 -0.01398 0.34562 38 A22 0.00040 -0.00040 -0.01397 0.34562 39 A23 0.00981 -0.00981 0.00000 0.37486 40 A24 -0.01022 0.01022 0.00000 0.39997 41 A25 0.11368 -0.11368 -0.01984 0.40884 42 A26 -0.00794 0.00794 -0.05354 0.42039 43 A27 0.03412 -0.03412 0.000001000.00000 44 A28 -0.01280 0.01280 0.000001000.00000 45 A29 -0.01371 0.01371 0.000001000.00000 46 A30 -0.01819 0.01819 0.000001000.00000 47 D1 0.05517 -0.05517 0.000001000.00000 48 D2 0.05492 -0.05492 0.000001000.00000 49 D3 0.16579 -0.16579 0.000001000.00000 50 D4 0.16553 -0.16553 0.000001000.00000 51 D5 0.00131 -0.00131 0.000001000.00000 52 D6 0.00106 -0.00106 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01617 0.01617 0.000001000.00000 55 D9 -0.00867 0.00867 0.000001000.00000 56 D10 0.00867 -0.00867 0.000001000.00000 57 D11 -0.00749 0.00749 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01617 -0.01617 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00749 -0.00749 0.000001000.00000 62 D16 0.05541 -0.05541 0.000001000.00000 63 D17 0.16154 -0.16154 0.000001000.00000 64 D18 0.00489 -0.00489 0.000001000.00000 65 D19 0.05569 -0.05569 0.000001000.00000 66 D20 0.16181 -0.16181 0.000001000.00000 67 D21 0.00517 -0.00517 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01817 0.01817 0.000001000.00000 70 D24 -0.00465 0.00465 0.000001000.00000 71 D25 0.00465 -0.00465 0.000001000.00000 72 D26 -0.01352 0.01352 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01817 -0.01817 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01352 -0.01352 0.000001000.00000 77 D31 -0.05541 0.05541 0.000001000.00000 78 D32 -0.05569 0.05569 0.000001000.00000 79 D33 -0.00490 0.00490 0.000001000.00000 80 D34 -0.00517 0.00517 0.000001000.00000 81 D35 -0.16154 0.16154 0.000001000.00000 82 D36 -0.16181 0.16181 0.000001000.00000 83 D37 -0.05517 0.05517 0.000001000.00000 84 D38 -0.00131 0.00131 0.000001000.00000 85 D39 -0.16579 0.16579 0.000001000.00000 86 D40 -0.05492 0.05492 0.000001000.00000 87 D41 -0.00106 0.00106 0.000001000.00000 88 D42 -0.16553 0.16553 0.000001000.00000 RFO step: Lambda0=5.030638110D-02 Lambda=-1.01279212D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.053 Iteration 1 RMS(Cart)= 0.03518027 RMS(Int)= 0.00183079 Iteration 2 RMS(Cart)= 0.00266490 RMS(Int)= 0.00022219 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00022219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68565 -0.06381 0.00000 0.01468 0.01468 2.70033 R2 4.73233 0.09394 0.00000 -0.18285 -0.18288 4.54944 R3 2.06633 -0.00570 0.00000 0.00119 0.00119 2.06752 R4 2.06668 -0.00485 0.00000 0.00085 0.00085 2.06753 R5 2.69808 -0.04955 0.00000 -0.02050 -0.02050 2.67757 R6 2.06391 -0.02795 0.00000 -0.00167 -0.00167 2.06224 R7 4.65942 0.08195 0.00000 0.21686 0.21689 4.87631 R8 2.06633 -0.00341 0.00000 -0.00174 -0.00174 2.06460 R9 2.06667 -0.00227 0.00000 -0.00128 -0.00128 2.06539 R10 2.69808 -0.04955 0.00000 -0.02050 -0.02050 2.67757 R11 2.06668 -0.00228 0.00000 -0.00128 -0.00128 2.06539 R12 2.06633 -0.00341 0.00000 -0.00174 -0.00174 2.06459 R13 2.68565 -0.06381 0.00000 0.01468 0.01468 2.70033 R14 2.06391 -0.02795 0.00000 -0.00167 -0.00167 2.06224 R15 2.06667 -0.00485 0.00000 0.00085 0.00085 2.06753 R16 2.06633 -0.00570 0.00000 0.00119 0.00119 2.06752 A1 1.39222 0.03662 0.00000 0.04412 0.04405 1.43627 A2 2.12210 -0.00282 0.00000 -0.00518 -0.00609 2.11601 A3 2.09452 -0.00547 0.00000 -0.00487 -0.00516 2.08936 A4 1.73100 0.01228 0.00000 0.01339 0.01362 1.74462 A5 1.87376 -0.04373 0.00000 -0.00796 -0.00795 1.86580 A6 2.02243 0.00611 0.00000 -0.00584 -0.00610 2.01633 A7 2.18746 0.05394 0.00000 0.00388 0.00389 2.19135 A8 2.04757 -0.02758 0.00000 -0.00544 -0.00545 2.04213 A9 2.04815 -0.02634 0.00000 0.00157 0.00156 2.04971 A10 1.40676 0.03983 0.00000 -0.03351 -0.03355 1.37321 A11 2.09526 -0.00792 0.00000 0.01153 0.01093 2.10620 A12 2.06809 -0.01127 0.00000 0.01029 0.00988 2.07797 A13 1.89696 0.00962 0.00000 -0.01170 -0.01151 1.88545 A14 2.05026 -0.04677 0.00000 -0.00396 -0.00383 2.04643 A15 1.89892 0.01515 0.00000 0.01186 0.01154 1.91046 A16 1.40676 0.03983 0.00000 -0.03351 -0.03355 1.37322 A17 2.05026 -0.04677 0.00000 -0.00396 -0.00383 2.04643 A18 1.89696 0.00962 0.00000 -0.01170 -0.01151 1.88545 A19 2.06809 -0.01127 0.00000 0.01029 0.00988 2.07797 A20 2.09526 -0.00792 0.00000 0.01153 0.01093 2.10619 A21 1.89892 0.01515 0.00000 0.01186 0.01154 1.91046 A22 2.18746 0.05394 0.00000 0.00388 0.00389 2.19135 A23 2.04816 -0.02634 0.00000 0.00157 0.00156 2.04971 A24 2.04757 -0.02758 0.00000 -0.00544 -0.00545 2.04212 A25 1.39222 0.03662 0.00000 0.04412 0.04405 1.43627 A26 1.87376 -0.04373 0.00000 -0.00796 -0.00795 1.86581 A27 1.73100 0.01228 0.00000 0.01339 0.01362 1.74462 A28 2.09452 -0.00547 0.00000 -0.00487 -0.00516 2.08936 A29 2.12210 -0.00282 0.00000 -0.00518 -0.00609 2.11601 A30 2.02243 0.00611 0.00000 -0.00584 -0.00610 2.01633 D1 1.90854 -0.05797 0.00000 0.00941 0.00941 1.91795 D2 -1.23488 -0.04071 0.00000 0.01204 0.01205 -1.22284 D3 -2.72447 -0.02102 0.00000 0.05249 0.05236 -2.67210 D4 0.41530 -0.00376 0.00000 0.05512 0.05500 0.47030 D5 0.08934 -0.02780 0.00000 -0.00585 -0.00581 0.08353 D6 -3.05408 -0.01054 0.00000 -0.00322 -0.00317 -3.05725 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06691 -0.00528 0.00000 -0.00656 -0.00637 -2.07328 D9 2.10598 -0.00132 0.00000 -0.00324 -0.00282 2.10316 D10 -2.10598 0.00132 0.00000 0.00324 0.00282 -2.10316 D11 2.11029 -0.00396 0.00000 -0.00332 -0.00355 2.10674 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06691 0.00528 0.00000 0.00656 0.00637 2.07329 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.11029 0.00396 0.00000 0.00332 0.00355 -2.10674 D16 -1.91562 0.05673 0.00000 0.02842 0.02835 -1.88726 D17 2.51355 0.02350 0.00000 0.06056 0.06072 2.57428 D18 0.11321 0.02329 0.00000 0.00721 0.00708 0.12029 D19 1.22780 0.03947 0.00000 0.02579 0.02571 1.25352 D20 -0.62621 0.00624 0.00000 0.05793 0.05808 -0.56813 D21 -3.02656 0.00603 0.00000 0.00459 0.00444 -3.02212 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04759 0.00332 0.00000 -0.00544 -0.00545 2.04213 D24 -2.07125 -0.00335 0.00000 -0.00233 -0.00250 -2.07375 D25 2.07125 0.00335 0.00000 0.00233 0.00250 2.07375 D26 -2.16434 0.00667 0.00000 -0.00311 -0.00296 -2.16730 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04759 -0.00332 0.00000 0.00544 0.00545 -2.04213 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16434 -0.00667 0.00000 0.00311 0.00296 2.16730 D31 1.91562 -0.05673 0.00000 -0.02842 -0.02835 1.88727 D32 -1.22780 -0.03947 0.00000 -0.02579 -0.02572 -1.25352 D33 -0.11320 -0.02329 0.00000 -0.00721 -0.00708 -0.12028 D34 3.02656 -0.00603 0.00000 -0.00459 -0.00444 3.02212 D35 -2.51355 -0.02350 0.00000 -0.06056 -0.06072 -2.57427 D36 0.62622 -0.00624 0.00000 -0.05793 -0.05808 0.56813 D37 -1.90853 0.05797 0.00000 -0.00941 -0.00941 -1.91794 D38 -0.08934 0.02780 0.00000 0.00585 0.00581 -0.08353 D39 2.72447 0.02102 0.00000 -0.05249 -0.05236 2.67211 D40 1.23488 0.04071 0.00000 -0.01204 -0.01204 1.22284 D41 3.05408 0.01054 0.00000 0.00322 0.00317 3.05726 D42 -0.41529 0.00376 0.00000 -0.05512 -0.05500 -0.47029 Item Value Threshold Converged? Maximum Force 0.093938 0.000015 NO RMS Force 0.030037 0.000010 NO Maximum Displacement 0.092198 0.000060 NO RMS Displacement 0.036851 0.000040 NO Predicted change in Energy=-5.202172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423967 -2.182278 1.545725 2 6 0 -0.763664 -0.920490 1.428268 3 6 0 -1.274048 0.216986 0.754997 4 6 0 0.603484 -0.523287 -0.852952 5 6 0 0.709122 -1.501179 0.166950 6 6 0 0.327712 -2.872929 0.045560 7 1 0 -1.225207 -2.850352 2.389047 8 1 0 0.217273 -0.828956 1.897632 9 1 0 1.115255 -1.183014 1.128588 10 1 0 -0.157507 -3.221796 -0.870892 11 1 0 0.801832 -3.649573 0.653058 12 1 0 -2.372095 -2.348632 1.025715 13 1 0 -1.040167 1.224521 1.106859 14 1 0 -2.298003 0.193031 0.373550 15 1 0 0.307813 -0.834388 -1.858117 16 1 0 1.329409 0.290246 -0.922484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428953 0.000000 3 C 2.530651 1.416910 0.000000 4 C 3.551966 2.689021 2.580432 0.000000 5 C 2.629636 2.024160 2.689025 1.416910 0.000000 6 C 2.407463 2.629639 3.551972 2.530651 1.428953 7 H 1.094084 2.204652 3.475783 4.389750 3.240311 8 H 2.156151 1.091293 2.150267 2.794335 1.920693 9 H 2.760468 1.920694 2.794340 2.150268 1.091293 10 H 2.919685 3.309014 3.964265 2.803816 2.188306 11 H 2.811404 3.240313 4.389754 3.475784 2.204652 12 H 1.094089 2.188307 2.803817 3.964259 3.309011 13 H 3.456326 2.186511 1.092537 3.097948 3.372371 14 H 2.789270 2.169459 1.092959 3.230487 3.457721 15 H 4.049940 3.457716 3.230485 1.092960 2.169459 16 H 4.448203 3.372368 3.097950 1.092537 2.186510 6 7 8 9 10 6 C 0.000000 7 H 2.811406 0.000000 8 H 2.760470 2.531458 0.000000 9 H 2.156151 3.137919 1.234162 0.000000 10 H 1.094088 3.450385 3.678433 3.126416 0.000000 11 H 1.094084 2.785911 3.137922 2.531457 1.850877 12 H 2.919683 1.850878 3.126417 3.678431 3.043672 13 H 4.448207 4.275844 2.534413 3.231492 4.945738 14 H 4.049946 3.804642 3.113503 3.756849 4.217986 15 H 2.789270 4.944963 3.756844 3.113504 2.625044 16 H 3.456324 5.230263 3.231488 2.534413 3.814187 11 12 13 14 15 11 H 0.000000 12 H 3.450382 0.000000 13 H 5.230267 3.814189 0.000000 14 H 4.944968 2.625045 1.784339 0.000000 15 H 3.804645 4.217977 3.853211 3.581369 0.000000 16 H 4.275844 4.945734 3.256684 3.853215 1.784340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.203714 1.267287 0.183712 2 6 0 -1.012080 -0.016825 -0.413146 3 6 0 -1.290234 -1.261807 0.203528 4 6 0 1.290198 -1.261839 0.203528 5 6 0 1.012080 -0.016850 -0.413146 6 6 0 1.203749 1.267257 0.183711 7 1 0 -1.392928 2.154633 -0.427709 8 1 0 -0.617081 -0.036541 -1.430253 9 1 0 0.617082 -0.036554 -1.430254 10 1 0 1.521855 1.337749 1.228158 11 1 0 1.392983 2.154600 -0.427709 12 1 0 -1.521816 1.337787 1.228159 13 1 0 -1.628369 -2.114556 -0.389868 14 1 0 -1.790704 -1.272911 1.175107 15 1 0 1.790665 -1.272957 1.175110 16 1 0 1.628315 -2.114595 -0.389868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2636975 3.6892725 2.2716271 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1232087509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.57D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004403 0.000000 -0.000001 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19627039. 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) = -234.401180029 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0099 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 0.010984210 0.025884379 -0.006287046 2 6 -0.104106242 0.036478473 0.057352403 3 6 -0.010572095 -0.024232955 0.037118815 4 6 0.024164194 -0.037928687 0.007369429 5 6 0.073357918 -0.033492588 -0.094630520 6 6 0.004458825 0.028457837 -0.000698165 7 1 0.005813814 0.002400840 -0.007532643 8 1 -0.044787360 0.015078299 0.033123329 9 1 0.038964656 -0.017943357 -0.038603235 10 1 0.002020132 0.003311252 0.003917525 11 1 -0.006169979 0.007125816 0.002730573 12 1 0.004816196 0.002209125 0.001523487 13 1 0.016008064 -0.004096609 -0.008354165 14 1 0.004612412 -0.007499848 -0.006545737 15 1 -0.009337594 -0.001999534 0.005401803 16 1 -0.010227150 0.006247558 0.014114147 ------------------------------------------------------------------- Cartesian Forces: Max 0.104106242 RMS 0.030472258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085948870 RMS 0.027600870 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.06511 0.00707 0.01754 0.01765 0.01765 Eigenvalues --- 0.03143 0.03162 0.03670 0.03719 0.04633 Eigenvalues --- 0.04645 0.05173 0.05290 0.05943 0.07365 Eigenvalues --- 0.07454 0.07753 0.08144 0.08340 0.08719 Eigenvalues --- 0.08808 0.09995 0.10075 0.12573 0.15961 Eigenvalues --- 0.16000 0.17482 0.21717 0.34394 0.34395 Eigenvalues --- 0.34396 0.34396 0.34414 0.34414 0.34416 Eigenvalues --- 0.34416 0.34500 0.34562 0.37343 0.37554 Eigenvalues --- 0.39953 0.418101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D42 D3 1 0.57864 -0.57766 -0.17047 0.17047 -0.17010 D39 D35 D17 D36 D20 1 0.17010 0.16801 -0.16800 0.16763 -0.16763 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05193 -0.05193 -0.01238 -0.06511 2 R2 -0.57864 0.57864 0.00000 0.00707 3 R3 0.00441 -0.00441 0.00000 0.01754 4 R4 0.00329 -0.00329 -0.02667 0.01765 5 R5 -0.05187 0.05187 0.00001 0.01765 6 R6 0.00005 -0.00005 -0.04771 0.03143 7 R7 0.57766 -0.57766 0.00000 0.03162 8 R8 -0.00439 0.00439 0.00000 0.03670 9 R9 -0.00328 0.00328 0.06068 0.03719 10 R10 -0.05187 0.05187 0.00184 0.04633 11 R11 -0.00328 0.00328 0.00000 0.04645 12 R12 -0.00439 0.00439 0.00000 0.05173 13 R13 0.05193 -0.05193 0.00773 0.05290 14 R14 0.00005 -0.00005 -0.00403 0.05943 15 R15 0.00329 -0.00329 -0.00036 0.07365 16 R16 0.00440 -0.00440 0.00000 0.07454 17 A1 0.11210 -0.11210 -0.00596 0.07753 18 A2 -0.01905 0.01905 0.00000 0.08144 19 A3 -0.01538 0.01538 -0.00422 0.08340 20 A4 0.04060 -0.04060 0.00064 0.08719 21 A5 -0.00104 0.00104 0.00000 0.08808 22 A6 -0.02244 0.02244 0.00000 0.09995 23 A7 -0.00016 0.00016 -0.06349 0.10075 24 A8 -0.00976 0.00976 0.00000 0.12573 25 A9 0.00991 -0.00991 0.00182 0.15961 26 A10 -0.11248 0.11248 0.00000 0.16000 27 A11 0.03277 -0.03277 0.00000 0.17482 28 A12 0.03204 -0.03204 0.05030 0.21717 29 A13 -0.04165 0.04165 -0.00233 0.34394 30 A14 -0.00037 0.00037 -0.00268 0.34395 31 A15 0.03393 -0.03393 -0.00003 0.34396 32 A16 -0.11248 0.11248 -0.00026 0.34396 33 A17 -0.00037 0.00037 0.00092 0.34414 34 A18 -0.04165 0.04165 -0.00326 0.34414 35 A19 0.03204 -0.03204 0.00000 0.34416 36 A20 0.03277 -0.03277 0.00000 0.34416 37 A21 0.03393 -0.03393 -0.01600 0.34500 38 A22 -0.00016 0.00016 0.00000 0.34562 39 A23 0.00991 -0.00991 -0.01671 0.37343 40 A24 -0.00976 0.00976 0.00000 0.37554 41 A25 0.11210 -0.11210 0.00000 0.39953 42 A26 -0.00104 0.00104 -0.05287 0.41810 43 A27 0.04060 -0.04060 0.000001000.00000 44 A28 -0.01538 0.01538 0.000001000.00000 45 A29 -0.01905 0.01905 0.000001000.00000 46 A30 -0.02244 0.02244 0.000001000.00000 47 D1 0.05473 -0.05473 0.000001000.00000 48 D2 0.05510 -0.05510 0.000001000.00000 49 D3 0.17010 -0.17010 0.000001000.00000 50 D4 0.17047 -0.17047 0.000001000.00000 51 D5 -0.00602 0.00602 0.000001000.00000 52 D6 -0.00566 0.00566 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01445 0.01445 0.000001000.00000 55 D9 -0.00763 0.00763 0.000001000.00000 56 D10 0.00763 -0.00763 0.000001000.00000 57 D11 -0.00681 0.00681 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01445 -0.01445 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00681 -0.00681 0.000001000.00000 62 D16 0.05463 -0.05463 0.000001000.00000 63 D17 0.16800 -0.16800 0.000001000.00000 64 D18 -0.00303 0.00303 0.000001000.00000 65 D19 0.05425 -0.05425 0.000001000.00000 66 D20 0.16763 -0.16763 0.000001000.00000 67 D21 -0.00341 0.00341 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01750 0.01750 0.000001000.00000 70 D24 -0.00716 0.00716 0.000001000.00000 71 D25 0.00716 -0.00716 0.000001000.00000 72 D26 -0.01034 0.01034 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01750 -0.01750 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01034 -0.01034 0.000001000.00000 77 D31 -0.05463 0.05463 0.000001000.00000 78 D32 -0.05425 0.05425 0.000001000.00000 79 D33 0.00303 -0.00303 0.000001000.00000 80 D34 0.00340 -0.00340 0.000001000.00000 81 D35 -0.16801 0.16801 0.000001000.00000 82 D36 -0.16763 0.16763 0.000001000.00000 83 D37 -0.05473 0.05473 0.000001000.00000 84 D38 0.00602 -0.00602 0.000001000.00000 85 D39 -0.17010 0.17010 0.000001000.00000 86 D40 -0.05510 0.05510 0.000001000.00000 87 D41 0.00566 -0.00566 0.000001000.00000 88 D42 -0.17047 0.17047 0.000001000.00000 RFO step: Lambda0=2.275497860D-03 Lambda=-9.08116787D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.06976045 RMS(Int)= 0.00328477 Iteration 2 RMS(Cart)= 0.00443698 RMS(Int)= 0.00044604 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00044601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70033 -0.04801 0.00000 -0.03361 -0.03363 2.66670 R2 4.54944 0.07517 0.00000 0.22086 0.22103 4.77048 R3 2.06752 -0.00621 0.00000 -0.00404 -0.00404 2.06348 R4 2.06753 -0.00524 0.00000 -0.00337 -0.00337 2.06416 R5 2.67757 -0.05981 0.00000 -0.02133 -0.02131 2.65627 R6 2.06224 -0.02475 0.00000 -0.01516 -0.01516 2.04708 R7 4.87631 0.08595 0.00000 0.10348 0.10331 4.97962 R8 2.06460 -0.00305 0.00000 -0.00131 -0.00131 2.06328 R9 2.06539 -0.00187 0.00000 -0.00078 -0.00078 2.06461 R10 2.67757 -0.05980 0.00000 -0.02133 -0.02131 2.65627 R11 2.06539 -0.00187 0.00000 -0.00078 -0.00078 2.06462 R12 2.06459 -0.00305 0.00000 -0.00131 -0.00131 2.06328 R13 2.70033 -0.04801 0.00000 -0.03361 -0.03363 2.66670 R14 2.06224 -0.02475 0.00000 -0.01516 -0.01516 2.04709 R15 2.06753 -0.00524 0.00000 -0.00337 -0.00337 2.06416 R16 2.06752 -0.00621 0.00000 -0.00404 -0.00404 2.06348 A1 1.43627 0.03635 0.00000 0.03796 0.03728 1.47355 A2 2.11601 -0.00381 0.00000 -0.00350 -0.00395 2.11206 A3 2.08936 -0.00559 0.00000 -0.00377 -0.00313 2.08623 A4 1.74462 0.01081 0.00000 0.01227 0.01263 1.75726 A5 1.86580 -0.04032 0.00000 -0.04801 -0.04787 1.81793 A6 2.01633 0.00624 0.00000 0.00590 0.00578 2.02211 A7 2.19135 0.04797 0.00000 0.03386 0.03403 2.22537 A8 2.04213 -0.02269 0.00000 -0.01529 -0.01552 2.02660 A9 2.04971 -0.02529 0.00000 -0.01859 -0.01881 2.03090 A10 1.37321 0.03297 0.00000 0.06117 0.06031 1.43352 A11 2.10620 -0.00583 0.00000 -0.00995 -0.01087 2.09532 A12 2.07797 -0.00930 0.00000 -0.01423 -0.01293 2.06504 A13 1.88545 0.00865 0.00000 0.01328 0.01391 1.89936 A14 2.04643 -0.04249 0.00000 -0.05488 -0.05486 1.99157 A15 1.91046 0.01380 0.00000 0.01016 0.00973 1.92019 A16 1.37322 0.03297 0.00000 0.06117 0.06031 1.43353 A17 2.04643 -0.04249 0.00000 -0.05488 -0.05486 1.99157 A18 1.88545 0.00865 0.00000 0.01328 0.01391 1.89936 A19 2.07797 -0.00930 0.00000 -0.01423 -0.01293 2.06504 A20 2.10619 -0.00583 0.00000 -0.00995 -0.01087 2.09532 A21 1.91046 0.01380 0.00000 0.01016 0.00973 1.92019 A22 2.19135 0.04797 0.00000 0.03386 0.03403 2.22537 A23 2.04971 -0.02529 0.00000 -0.01858 -0.01881 2.03090 A24 2.04212 -0.02269 0.00000 -0.01529 -0.01552 2.02660 A25 1.43627 0.03635 0.00000 0.03796 0.03728 1.47355 A26 1.86581 -0.04032 0.00000 -0.04801 -0.04787 1.81793 A27 1.74462 0.01081 0.00000 0.01227 0.01263 1.75726 A28 2.08936 -0.00559 0.00000 -0.00377 -0.00313 2.08623 A29 2.11601 -0.00381 0.00000 -0.00350 -0.00395 2.11206 A30 2.01633 0.00624 0.00000 0.00590 0.00578 2.02212 D1 1.91795 -0.05275 0.00000 -0.09620 -0.09635 1.82160 D2 -1.22284 -0.03603 0.00000 -0.06934 -0.06926 -1.29210 D3 -2.67210 -0.01824 0.00000 -0.05904 -0.05933 -2.73143 D4 0.47030 -0.00152 0.00000 -0.03218 -0.03224 0.43806 D5 0.08353 -0.02640 0.00000 -0.06191 -0.06196 0.02158 D6 -3.05725 -0.00969 0.00000 -0.03506 -0.03487 -3.09212 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07328 -0.00355 0.00000 -0.00579 -0.00520 -2.07848 D9 2.10316 0.00005 0.00000 0.00049 0.00095 2.10412 D10 -2.10316 -0.00005 0.00000 -0.00049 -0.00095 -2.10412 D11 2.10674 -0.00361 0.00000 -0.00628 -0.00615 2.10058 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07329 0.00355 0.00000 0.00579 0.00520 2.07849 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10674 0.00361 0.00000 0.00628 0.00615 -2.10058 D16 -1.88726 0.05314 0.00000 0.08458 0.08483 -1.80243 D17 2.57428 0.02425 0.00000 0.03426 0.03474 2.60902 D18 0.12029 0.02129 0.00000 0.05300 0.05302 0.17331 D19 1.25352 0.03636 0.00000 0.05762 0.05769 1.31121 D20 -0.56813 0.00747 0.00000 0.00730 0.00760 -0.56053 D21 -3.02212 0.00451 0.00000 0.02604 0.02588 -2.99624 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04213 0.00362 0.00000 0.01103 0.00983 2.05197 D24 -2.07375 -0.00205 0.00000 -0.00486 -0.00574 -2.07949 D25 2.07375 0.00205 0.00000 0.00486 0.00574 2.07949 D26 -2.16730 0.00568 0.00000 0.01588 0.01557 -2.15173 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04213 -0.00362 0.00000 -0.01103 -0.00983 -2.05196 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16730 -0.00568 0.00000 -0.01588 -0.01557 2.15173 D31 1.88727 -0.05314 0.00000 -0.08458 -0.08483 1.80243 D32 -1.25352 -0.03636 0.00000 -0.05762 -0.05769 -1.31121 D33 -0.12028 -0.02129 0.00000 -0.05300 -0.05302 -0.17331 D34 3.02212 -0.00451 0.00000 -0.02604 -0.02588 2.99624 D35 -2.57427 -0.02425 0.00000 -0.03426 -0.03474 -2.60901 D36 0.56813 -0.00747 0.00000 -0.00730 -0.00760 0.56053 D37 -1.91794 0.05275 0.00000 0.09620 0.09635 -1.82160 D38 -0.08353 0.02640 0.00000 0.06191 0.06195 -0.02157 D39 2.67211 0.01824 0.00000 0.05904 0.05933 2.73144 D40 1.22284 0.03603 0.00000 0.06934 0.06926 1.29210 D41 3.05726 0.00969 0.00000 0.03505 0.03487 3.09213 D42 -0.47029 0.00152 0.00000 0.03218 0.03224 -0.43805 Item Value Threshold Converged? Maximum Force 0.085949 0.000015 NO RMS Force 0.027601 0.000010 NO Maximum Displacement 0.290246 0.000060 NO RMS Displacement 0.072207 0.000040 NO Predicted change in Energy=-9.022734D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462563 -2.161329 1.584867 2 6 0 -0.847748 -0.894020 1.499438 3 6 0 -1.291672 0.225391 0.774413 4 6 0 0.625637 -0.530564 -0.867601 5 6 0 0.789654 -1.539614 0.097142 6 6 0 0.374221 -2.885535 0.011816 7 1 0 -1.274270 -2.821909 2.433706 8 1 0 0.086371 -0.780059 2.036011 9 1 0 1.268846 -1.246287 1.023321 10 1 0 -0.156753 -3.229708 -0.878547 11 1 0 0.857088 -3.662261 0.608377 12 1 0 -2.382383 -2.352189 1.027517 13 1 0 -1.070917 1.232419 1.133965 14 1 0 -2.292043 0.195634 0.336200 15 1 0 0.274681 -0.816372 -1.861987 16 1 0 1.359094 0.274315 -0.947136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411158 0.000000 3 C 2.526355 1.405635 0.000000 4 C 3.610342 2.811732 2.635099 0.000000 5 C 2.769899 2.250403 2.811736 1.405635 0.000000 6 C 2.524428 2.769902 3.610347 2.526355 1.411158 7 H 1.091947 2.184384 3.469811 4.445057 3.370993 8 H 2.123825 1.083271 2.121688 2.963784 2.197896 9 H 2.934831 2.197897 2.963789 2.121689 1.083271 10 H 2.985797 3.404074 3.994749 2.810272 2.168887 11 H 2.930377 3.370995 4.445061 3.469813 2.184384 12 H 1.092308 2.168887 2.810272 3.994743 3.404071 13 H 3.445900 2.169129 1.091841 3.161118 3.495840 14 H 2.793292 2.150921 1.092547 3.238727 3.544727 15 H 4.087509 3.544723 3.238725 1.092548 2.150921 16 H 4.506123 3.495838 3.161120 1.091841 2.169128 6 7 8 9 10 6 C 0.000000 7 H 2.930379 0.000000 8 H 2.934834 2.485691 0.000000 9 H 2.123825 3.307448 1.625163 0.000000 10 H 1.092307 3.519398 3.815040 3.095706 0.000000 11 H 1.091947 2.929284 3.307450 2.485690 1.850923 12 H 2.985795 1.850924 3.095707 3.815038 3.058847 13 H 4.506128 4.262424 2.490597 3.410384 4.979606 14 H 4.087516 3.813261 3.081913 3.902718 4.215215 15 H 2.793292 4.987425 3.902713 3.081914 2.641492 16 H 3.445899 5.286899 3.410380 2.490598 3.818465 11 12 13 14 15 11 H 0.000000 12 H 3.519395 0.000000 13 H 5.286902 3.818467 0.000000 14 H 4.987430 2.641493 1.789553 0.000000 15 H 3.813263 4.215206 3.870905 3.527641 0.000000 16 H 4.262424 4.979601 3.339745 3.870909 1.789554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.262204 1.262666 0.184306 2 6 0 -1.125201 -0.009952 -0.409866 3 6 0 -1.317560 -1.263050 0.197222 4 6 0 1.317540 -1.263066 0.197222 5 6 0 1.125201 -0.009966 -0.409866 6 6 0 1.262224 1.262650 0.184306 7 1 0 -1.464628 2.147864 -0.422156 8 1 0 -0.812581 -0.020824 -1.446990 9 1 0 0.812582 -0.020832 -1.446990 10 1 0 1.529435 1.337654 1.240766 11 1 0 1.464656 2.147847 -0.422156 12 1 0 -1.529412 1.337674 1.240767 13 1 0 -1.669887 -2.109532 -0.395610 14 1 0 -1.763832 -1.292981 1.194019 15 1 0 1.763809 -1.293005 1.194021 16 1 0 1.669858 -2.109552 -0.395610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2665966 3.3873360 2.1565562 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6260812507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.76D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001798 0.000000 -0.000003 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19627039. 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) = -234.464918330 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0105 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 0.007323294 0.021610713 -0.008166743 2 6 -0.059891865 0.016609858 0.031823356 3 6 -0.011072532 -0.017766972 0.022195328 4 6 0.013360596 -0.027400496 0.001269907 5 6 0.039313492 -0.022505196 -0.053137660 6 6 0.001185598 0.024031201 -0.002909989 7 1 0.006143973 0.000741436 -0.007123558 8 1 -0.012397244 0.005948147 0.014813834 9 1 0.016645271 -0.005502595 -0.010058713 10 1 0.001530316 0.001348216 0.002854001 11 1 -0.006511254 0.005731169 0.003714605 12 1 0.003060984 0.000744933 0.001543492 13 1 0.014927218 -0.003710879 -0.007539983 14 1 0.004607099 -0.005528273 -0.007038029 15 1 -0.008960626 -0.000178703 0.004582093 16 1 -0.009264320 0.005827441 0.013178061 ------------------------------------------------------------------- Cartesian Forces: Max 0.059891865 RMS 0.017438638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033708066 RMS 0.012819418 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.08029 0.00653 0.01763 0.01796 0.01974 Eigenvalues --- 0.03072 0.03084 0.04035 0.04812 0.05040 Eigenvalues --- 0.05354 0.05459 0.05935 0.06511 0.07376 Eigenvalues --- 0.07598 0.07899 0.07982 0.08304 0.08404 Eigenvalues --- 0.08481 0.10150 0.12234 0.15394 0.15963 Eigenvalues --- 0.15994 0.17692 0.31715 0.34392 0.34395 Eigenvalues --- 0.34396 0.34396 0.34412 0.34414 0.34416 Eigenvalues --- 0.34416 0.34562 0.36965 0.37817 0.39453 Eigenvalues --- 0.40104 0.488171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D4 1 0.58280 -0.57974 -0.16853 0.16853 -0.16835 D42 D35 D17 D36 D20 1 0.16835 0.16471 -0.16471 0.16462 -0.16462 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05225 -0.05225 -0.00502 -0.08029 2 R2 -0.58280 0.58280 0.00000 0.00653 3 R3 0.00445 -0.00445 0.00000 0.01763 4 R4 0.00333 -0.00333 0.00000 0.01796 5 R5 -0.05186 0.05186 -0.00269 0.01974 6 R6 0.00014 -0.00014 -0.01150 0.03072 7 R7 0.57974 -0.57974 0.00000 0.03084 8 R8 -0.00440 0.00440 0.00000 0.04035 9 R9 -0.00329 0.00329 0.01088 0.04812 10 R10 -0.05186 0.05186 0.00000 0.05040 11 R11 -0.00329 0.00329 0.00000 0.05354 12 R12 -0.00440 0.00440 0.00431 0.05459 13 R13 0.05225 -0.05225 0.00410 0.05935 14 R14 0.00014 -0.00014 0.00565 0.06511 15 R15 0.00333 -0.00333 0.00000 0.07376 16 R16 0.00445 -0.00445 -0.00313 0.07598 17 A1 0.11185 -0.11185 0.00009 0.07899 18 A2 -0.02205 0.02205 0.00000 0.07982 19 A3 -0.01329 0.01329 0.00378 0.08304 20 A4 0.04088 -0.04088 0.00000 0.08404 21 A5 -0.00331 0.00331 0.00895 0.08481 22 A6 -0.02122 0.02122 0.00000 0.10150 23 A7 -0.00044 0.00044 0.00000 0.12234 24 A8 -0.00957 0.00957 -0.01991 0.15394 25 A9 0.01000 -0.01000 0.00214 0.15963 26 A10 -0.11271 0.11271 0.00000 0.15994 27 A11 0.03770 -0.03770 0.00000 0.17692 28 A12 0.03046 -0.03046 0.01428 0.31715 29 A13 -0.04277 0.04277 -0.00290 0.34392 30 A14 0.00216 -0.00216 -0.00116 0.34395 31 A15 0.03300 -0.03300 -0.00003 0.34396 32 A16 -0.11271 0.11271 -0.00005 0.34396 33 A17 0.00216 -0.00216 -0.00328 0.34412 34 A18 -0.04277 0.04277 -0.00089 0.34414 35 A19 0.03046 -0.03046 0.00000 0.34416 36 A20 0.03770 -0.03770 0.00000 0.34416 37 A21 0.03300 -0.03300 0.00000 0.34562 38 A22 -0.00044 0.00044 -0.00046 0.36965 39 A23 0.01000 -0.01000 0.00000 0.37817 40 A24 -0.00957 0.00957 -0.00570 0.39453 41 A25 0.11185 -0.11185 0.00000 0.40104 42 A26 -0.00331 0.00331 -0.05021 0.48817 43 A27 0.04088 -0.04088 0.000001000.00000 44 A28 -0.01329 0.01329 0.000001000.00000 45 A29 -0.02205 0.02205 0.000001000.00000 46 A30 -0.02122 0.02122 0.000001000.00000 47 D1 0.05444 -0.05444 0.000001000.00000 48 D2 0.05426 -0.05426 0.000001000.00000 49 D3 0.16853 -0.16853 0.000001000.00000 50 D4 0.16835 -0.16835 0.000001000.00000 51 D5 -0.00385 0.00385 0.000001000.00000 52 D6 -0.00402 0.00402 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01242 0.01242 0.000001000.00000 55 D9 -0.00445 0.00445 0.000001000.00000 56 D10 0.00445 -0.00445 0.000001000.00000 57 D11 -0.00797 0.00797 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01242 -0.01242 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00797 -0.00797 0.000001000.00000 62 D16 0.05314 -0.05314 0.000001000.00000 63 D17 0.16471 -0.16471 0.000001000.00000 64 D18 -0.00135 0.00135 0.000001000.00000 65 D19 0.05305 -0.05305 0.000001000.00000 66 D20 0.16462 -0.16462 0.000001000.00000 67 D21 -0.00144 0.00144 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01515 0.01515 0.000001000.00000 70 D24 -0.00317 0.00317 0.000001000.00000 71 D25 0.00317 -0.00317 0.000001000.00000 72 D26 -0.01198 0.01198 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01515 -0.01515 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01198 -0.01198 0.000001000.00000 77 D31 -0.05314 0.05314 0.000001000.00000 78 D32 -0.05305 0.05305 0.000001000.00000 79 D33 0.00135 -0.00135 0.000001000.00000 80 D34 0.00144 -0.00144 0.000001000.00000 81 D35 -0.16471 0.16471 0.000001000.00000 82 D36 -0.16462 0.16462 0.000001000.00000 83 D37 -0.05444 0.05444 0.000001000.00000 84 D38 0.00385 -0.00385 0.000001000.00000 85 D39 -0.16853 0.16853 0.000001000.00000 86 D40 -0.05426 0.05426 0.000001000.00000 87 D41 0.00403 -0.00403 0.000001000.00000 88 D42 -0.16835 0.16835 0.000001000.00000 RFO step: Lambda0=3.127387929D-04 Lambda=-1.50496160D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04544948 RMS(Int)= 0.00194094 Iteration 2 RMS(Cart)= 0.00200798 RMS(Int)= 0.00081047 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00081046 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66670 -0.03182 0.00000 -0.03275 -0.03275 2.63396 R2 4.77048 0.03130 0.00000 0.08247 0.08243 4.85291 R3 2.06348 -0.00492 0.00000 -0.00768 -0.00768 2.05580 R4 2.06416 -0.00350 0.00000 -0.00471 -0.00471 2.05946 R5 2.65627 -0.03271 0.00000 -0.02375 -0.02375 2.63251 R6 2.04708 -0.00273 0.00000 0.01710 0.01710 2.06418 R7 4.97962 0.03371 0.00000 -0.01569 -0.01566 4.96396 R8 2.06328 -0.00289 0.00000 -0.00437 -0.00437 2.05891 R9 2.06461 -0.00124 0.00000 -0.00116 -0.00116 2.06346 R10 2.65627 -0.03271 0.00000 -0.02375 -0.02375 2.63251 R11 2.06462 -0.00124 0.00000 -0.00116 -0.00116 2.06346 R12 2.06328 -0.00289 0.00000 -0.00437 -0.00437 2.05891 R13 2.66670 -0.03182 0.00000 -0.03275 -0.03275 2.63396 R14 2.04709 -0.00273 0.00000 0.01710 0.01710 2.06418 R15 2.06416 -0.00350 0.00000 -0.00471 -0.00471 2.05945 R16 2.06348 -0.00492 0.00000 -0.00768 -0.00768 2.05580 A1 1.47355 0.01421 0.00000 0.02555 0.02759 1.50114 A2 2.11206 -0.00205 0.00000 -0.00055 -0.00053 2.11153 A3 2.08623 -0.00130 0.00000 0.00449 0.00433 2.09056 A4 1.75726 0.00311 0.00000 -0.03591 -0.03681 1.72045 A5 1.81793 -0.01738 0.00000 -0.01865 -0.01946 1.79847 A6 2.02211 0.00312 0.00000 0.00692 0.00643 2.02854 A7 2.22537 0.01118 0.00000 -0.03877 -0.04018 2.18520 A8 2.02660 -0.00568 0.00000 0.01784 0.01694 2.04354 A9 2.03090 -0.00575 0.00000 0.01893 0.01796 2.04886 A10 1.43352 0.01335 0.00000 0.04440 0.04642 1.47994 A11 2.09532 -0.00262 0.00000 0.00238 0.00268 2.09800 A12 2.06504 -0.00250 0.00000 0.00778 0.00815 2.07319 A13 1.89936 0.00014 0.00000 -0.05159 -0.05332 1.84604 A14 1.99157 -0.02131 0.00000 -0.05368 -0.05454 1.93703 A15 1.92019 0.00926 0.00000 0.02957 0.02724 1.94743 A16 1.43353 0.01335 0.00000 0.04440 0.04642 1.47994 A17 1.99157 -0.02131 0.00000 -0.05368 -0.05454 1.93703 A18 1.89936 0.00014 0.00000 -0.05159 -0.05332 1.84604 A19 2.06504 -0.00250 0.00000 0.00778 0.00815 2.07319 A20 2.09532 -0.00262 0.00000 0.00238 0.00268 2.09800 A21 1.92019 0.00926 0.00000 0.02957 0.02724 1.94743 A22 2.22537 0.01118 0.00000 -0.03877 -0.04018 2.18520 A23 2.03090 -0.00575 0.00000 0.01893 0.01796 2.04886 A24 2.02660 -0.00568 0.00000 0.01784 0.01694 2.04354 A25 1.47355 0.01421 0.00000 0.02555 0.02759 1.50114 A26 1.81793 -0.01738 0.00000 -0.01865 -0.01946 1.79847 A27 1.75726 0.00311 0.00000 -0.03591 -0.03681 1.72045 A28 2.08623 -0.00130 0.00000 0.00449 0.00433 2.09056 A29 2.11206 -0.00205 0.00000 -0.00055 -0.00053 2.11153 A30 2.02212 0.00312 0.00000 0.00692 0.00643 2.02854 D1 1.82160 -0.02558 0.00000 -0.08991 -0.08958 1.73202 D2 -1.29210 -0.01422 0.00000 -0.00057 -0.00070 -1.29279 D3 -2.73143 -0.01352 0.00000 -0.11666 -0.11611 -2.84754 D4 0.43806 -0.00216 0.00000 -0.02731 -0.02723 0.41083 D5 0.02158 -0.01350 0.00000 -0.08290 -0.08295 -0.06138 D6 -3.09212 -0.00214 0.00000 0.00645 0.00593 -3.08619 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07848 -0.00150 0.00000 -0.01009 -0.01004 -2.08852 D9 2.10412 0.00021 0.00000 0.00363 0.00342 2.10753 D10 -2.10412 -0.00021 0.00000 -0.00363 -0.00342 -2.10753 D11 2.10058 -0.00170 0.00000 -0.01373 -0.01345 2.08713 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07849 0.00150 0.00000 0.01009 0.01004 2.08852 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10058 0.00170 0.00000 0.01372 0.01345 -2.08713 D16 -1.80243 0.02585 0.00000 0.08223 0.08127 -1.72116 D17 2.60902 0.01826 0.00000 0.11678 0.11634 2.72535 D18 0.17331 0.00842 0.00000 0.04512 0.04484 0.21814 D19 1.31121 0.01446 0.00000 -0.00733 -0.00788 1.30333 D20 -0.56053 0.00687 0.00000 0.02722 0.02719 -0.53334 D21 -2.99624 -0.00296 0.00000 -0.04443 -0.04431 -3.04055 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05197 0.00138 0.00000 0.02358 0.02282 2.07479 D24 -2.07949 -0.00142 0.00000 -0.01478 -0.01403 -2.09351 D25 2.07949 0.00142 0.00000 0.01478 0.01403 2.09352 D26 -2.15173 0.00279 0.00000 0.03835 0.03685 -2.11488 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05196 -0.00138 0.00000 -0.02358 -0.02282 -2.07479 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.15173 -0.00279 0.00000 -0.03835 -0.03685 2.11488 D31 1.80243 -0.02585 0.00000 -0.08223 -0.08127 1.72116 D32 -1.31121 -0.01446 0.00000 0.00733 0.00788 -1.30333 D33 -0.17331 -0.00842 0.00000 -0.04512 -0.04484 -0.21814 D34 2.99624 0.00296 0.00000 0.04443 0.04431 3.04055 D35 -2.60901 -0.01826 0.00000 -0.11678 -0.11634 -2.72535 D36 0.56053 -0.00687 0.00000 -0.02722 -0.02719 0.53334 D37 -1.82160 0.02558 0.00000 0.08991 0.08958 -1.73202 D38 -0.02157 0.01350 0.00000 0.08289 0.08295 0.06138 D39 2.73144 0.01352 0.00000 0.11666 0.11611 2.84755 D40 1.29210 0.01422 0.00000 0.00057 0.00069 1.29279 D41 3.09213 0.00214 0.00000 -0.00645 -0.00593 3.08619 D42 -0.43805 0.00216 0.00000 0.02731 0.02723 -0.41083 Item Value Threshold Converged? Maximum Force 0.033708 0.000015 NO RMS Force 0.012819 0.000010 NO Maximum Displacement 0.156621 0.000060 NO RMS Displacement 0.046449 0.000040 NO Predicted change in Energy=-2.313923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475364 -2.132675 1.591730 2 6 0 -0.871822 -0.876632 1.562523 3 6 0 -1.291054 0.197797 0.781189 4 6 0 0.620225 -0.555781 -0.855662 5 6 0 0.855533 -1.557692 0.083188 6 6 0 0.393158 -2.869394 -0.008503 7 1 0 -1.278267 -2.829954 2.403177 8 1 0 0.062187 -0.760618 2.116893 9 1 0 1.351727 -1.269058 1.012511 10 1 0 -0.154123 -3.189693 -0.894839 11 1 0 0.826281 -3.659734 0.600807 12 1 0 -2.380607 -2.311838 1.011958 13 1 0 -1.044771 1.217829 1.074366 14 1 0 -2.266789 0.144466 0.293930 15 1 0 0.213507 -0.833463 -1.830237 16 1 0 1.297421 0.294351 -0.931526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393829 0.000000 3 C 2.474277 1.393067 0.000000 4 C 3.587174 2.859505 2.626813 0.000000 5 C 2.835381 2.374032 2.859507 1.393067 0.000000 6 C 2.568049 2.835383 3.587178 2.474277 1.393829 7 H 1.087884 2.165032 3.434863 4.404108 3.399133 8 H 2.126594 1.092318 2.129302 3.031410 2.323936 9 H 3.012270 2.323937 3.031413 2.129302 1.092318 10 H 3.007655 3.450214 3.946742 2.745660 2.153920 11 H 2.934520 3.399134 4.404111 3.434863 2.165032 12 H 1.089817 2.153920 2.745660 3.946738 3.450211 13 H 3.417448 2.157538 1.089529 3.105303 3.506722 14 H 2.737884 2.144271 1.091936 3.185397 3.562393 15 H 4.031141 3.562390 3.185395 1.091936 2.144271 16 H 4.466051 3.506721 3.105305 1.089529 2.157538 6 7 8 9 10 6 C 0.000000 7 H 2.934522 0.000000 8 H 3.012272 2.482122 0.000000 9 H 2.126593 3.359645 1.772310 0.000000 10 H 1.089817 3.502859 3.875271 3.097484 0.000000 11 H 1.087884 2.892438 3.359647 2.482121 1.849077 12 H 3.007654 1.849078 3.097485 3.875269 3.060022 13 H 4.466053 4.266709 2.495289 3.454219 4.908897 14 H 4.031146 3.777998 3.092976 3.950704 4.122274 15 H 2.737883 4.912551 3.950701 3.092976 2.561629 16 H 3.417447 5.245540 3.454217 2.495290 3.774505 11 12 13 14 15 11 H 0.000000 12 H 3.502856 0.000000 13 H 5.245542 3.774507 0.000000 14 H 4.912554 2.561630 1.804027 0.000000 15 H 3.777999 4.122268 3.771972 3.408856 0.000000 16 H 4.266708 4.908894 3.219049 3.771976 1.804027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.284019 1.236100 0.193792 2 6 0 -1.187016 -0.004433 -0.434245 3 6 0 -1.313412 -1.237993 0.200568 4 6 0 1.313401 -1.238002 0.200568 5 6 0 1.187016 -0.004440 -0.434245 6 6 0 1.284030 1.236091 0.193793 7 1 0 -1.446211 2.144407 -0.382544 8 1 0 -0.886155 -0.008124 -1.484306 9 1 0 0.886155 -0.008128 -1.484306 10 1 0 1.530017 1.288175 1.254206 11 1 0 1.446227 2.144397 -0.382544 12 1 0 -1.530005 1.288186 1.254207 13 1 0 -1.609532 -2.119149 -0.367719 14 1 0 -1.704435 -1.267265 1.219669 15 1 0 1.704421 -1.267277 1.219670 16 1 0 1.609517 -2.119160 -0.367719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3595698 3.2827932 2.1529516 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4999163144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.73D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001531 0.000000 -0.000002 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19627039. 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) = -234.490374914 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0103 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 0.006928820 0.010348855 -0.003715562 2 6 -0.037362867 0.008972097 0.021520247 3 6 -0.006223743 -0.004852148 0.011915645 4 6 0.009145398 -0.010911836 -0.001247118 5 6 0.025457314 -0.015796758 -0.032279852 6 6 0.000543543 0.012866627 0.001753090 7 1 0.004540979 -0.000996342 -0.004612596 8 1 -0.012968982 0.004215078 0.008792461 9 1 0.010495307 -0.005036347 -0.011302753 10 1 0.000740608 0.000587086 0.001726162 11 1 -0.004865560 0.002712471 0.003443342 12 1 0.001766891 0.000182566 0.000847467 13 1 0.011452237 -0.002634536 -0.006232837 14 1 0.004572316 -0.004474040 -0.005139477 15 1 -0.006796962 0.000008679 0.004597585 16 1 -0.007425299 0.004808548 0.009934198 ------------------------------------------------------------------- Cartesian Forces: Max 0.037362867 RMS 0.010929873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019333465 RMS 0.008406369 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09712 0.00619 0.01481 0.01758 0.01860 Eigenvalues --- 0.02366 0.03195 0.04140 0.04758 0.05410 Eigenvalues --- 0.05492 0.05623 0.05964 0.07007 0.07331 Eigenvalues --- 0.07712 0.07927 0.07979 0.08145 0.08227 Eigenvalues --- 0.08314 0.10155 0.12216 0.14793 0.15885 Eigenvalues --- 0.15926 0.17482 0.31572 0.34386 0.34396 Eigenvalues --- 0.34396 0.34398 0.34414 0.34416 0.34416 Eigenvalues --- 0.34424 0.34562 0.37951 0.37998 0.39464 Eigenvalues --- 0.40042 0.476931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D35 D17 D36 1 0.61077 -0.55255 -0.15768 0.15768 -0.14557 D20 D4 D42 D3 D39 1 0.14557 0.13897 -0.13897 0.12528 -0.12528 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05157 0.12374 0.00094 -0.09712 2 R2 -0.57974 -0.55255 0.00000 0.00619 3 R3 0.00438 -0.00191 -0.02894 0.01481 4 R4 0.00327 -0.00122 0.00000 0.01758 5 R5 -0.05211 -0.12412 0.00000 0.01860 6 R6 0.00000 0.01744 -0.01550 0.02366 7 R7 0.58157 0.61077 0.00000 0.03195 8 R8 -0.00445 -0.00261 0.00000 0.04140 9 R9 -0.00332 -0.00017 0.01746 0.04758 10 R10 -0.05211 -0.12412 0.00000 0.05410 11 R11 -0.00332 -0.00017 0.00000 0.05492 12 R12 -0.00446 -0.00261 0.00088 0.05623 13 R13 0.05157 0.12374 -0.00324 0.05964 14 R14 0.00000 0.01744 0.00946 0.07007 15 R15 0.00327 -0.00122 0.00000 0.07331 16 R16 0.00438 -0.00191 -0.00790 0.07712 17 A1 0.11264 0.11178 0.00000 0.07927 18 A2 -0.01992 -0.01293 -0.00143 0.07979 19 A3 -0.01201 -0.02535 -0.00741 0.08145 20 A4 0.03796 0.00119 0.00000 0.08227 21 A5 -0.00359 0.01694 -0.00438 0.08314 22 A6 -0.01920 -0.00716 0.00000 0.10155 23 A7 -0.00001 -0.03674 0.00000 0.12216 24 A8 -0.00971 0.03117 -0.02566 0.14793 25 A9 0.00966 0.00419 0.00000 0.15885 26 A10 -0.11177 -0.11741 0.00041 0.15926 27 A11 0.03452 0.02759 0.00000 0.17482 28 A12 0.02664 0.03971 0.01883 0.31572 29 A13 -0.03973 -0.02675 -0.00336 0.34386 30 A14 0.00104 0.01624 -0.00001 0.34396 31 A15 0.02934 0.01108 -0.00001 0.34396 32 A16 -0.11177 -0.11741 -0.00066 0.34398 33 A17 0.00104 0.01624 -0.00114 0.34414 34 A18 -0.03973 -0.02675 0.00000 0.34416 35 A19 0.02664 0.03971 0.00000 0.34416 36 A20 0.03452 0.02759 -0.00312 0.34424 37 A21 0.02934 0.01108 0.00000 0.34562 38 A22 -0.00001 -0.03674 0.00000 0.37951 39 A23 0.00966 0.00419 0.00751 0.37998 40 A24 -0.00971 0.03117 0.00455 0.39464 41 A25 0.11264 0.11178 0.00000 0.40042 42 A26 -0.00359 0.01694 -0.05902 0.47693 43 A27 0.03797 0.00119 0.000001000.00000 44 A28 -0.01201 -0.02535 0.000001000.00000 45 A29 -0.01992 -0.01293 0.000001000.00000 46 A30 -0.01920 -0.00716 0.000001000.00000 47 D1 0.05656 0.05735 0.000001000.00000 48 D2 0.05651 0.07104 0.000001000.00000 49 D3 0.16783 0.12528 0.000001000.00000 50 D4 0.16778 0.13897 0.000001000.00000 51 D5 -0.00291 -0.02454 0.000001000.00000 52 D6 -0.00295 -0.01085 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01303 -0.00018 0.000001000.00000 55 D9 -0.00473 0.00190 0.000001000.00000 56 D10 0.00474 -0.00190 0.000001000.00000 57 D11 -0.00829 -0.00209 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01303 0.00018 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00829 0.00209 0.000001000.00000 62 D16 0.05836 0.06051 0.000001000.00000 63 D17 0.16686 0.15768 0.000001000.00000 64 D18 0.00072 0.01867 0.000001000.00000 65 D19 0.05723 0.04840 0.000001000.00000 66 D20 0.16573 0.14557 0.000001000.00000 67 D21 -0.00042 0.00656 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01455 -0.00104 0.000001000.00000 70 D24 -0.00308 0.00493 0.000001000.00000 71 D25 0.00308 -0.00493 0.000001000.00000 72 D26 -0.01147 -0.00597 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01455 0.00104 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01147 0.00597 0.000001000.00000 77 D31 -0.05837 -0.06052 0.000001000.00000 78 D32 -0.05723 -0.04841 0.000001000.00000 79 D33 -0.00072 -0.01867 0.000001000.00000 80 D34 0.00041 -0.00656 0.000001000.00000 81 D35 -0.16686 -0.15768 0.000001000.00000 82 D36 -0.16573 -0.14557 0.000001000.00000 83 D37 -0.05655 -0.05735 0.000001000.00000 84 D38 0.00291 0.02454 0.000001000.00000 85 D39 -0.16782 -0.12528 0.000001000.00000 86 D40 -0.05651 -0.07104 0.000001000.00000 87 D41 0.00295 0.01085 0.000001000.00000 88 D42 -0.16778 -0.13897 0.000001000.00000 RFO step: Lambda0=9.123093887D-06 Lambda=-3.73095054D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.08382770 RMS(Int)= 0.00571775 Iteration 2 RMS(Cart)= 0.00621412 RMS(Int)= 0.00226602 Iteration 3 RMS(Cart)= 0.00004762 RMS(Int)= 0.00226573 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00226573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63396 -0.01583 0.00000 -0.01489 -0.01489 2.61907 R2 4.85291 0.01933 0.00000 0.00009 0.00037 4.85328 R3 2.05580 -0.00198 0.00000 -0.00378 -0.00378 2.05203 R4 2.05946 -0.00195 0.00000 -0.00509 -0.00509 2.05436 R5 2.63251 -0.01413 0.00000 -0.00734 -0.00733 2.62518 R6 2.06418 -0.00618 0.00000 -0.00258 -0.00258 2.06161 R7 4.96396 0.01818 0.00000 -0.07469 -0.07497 4.88899 R8 2.05891 -0.00156 0.00000 -0.00462 -0.00462 2.05429 R9 2.06346 -0.00157 0.00000 -0.00671 -0.00671 2.05675 R10 2.63251 -0.01413 0.00000 -0.00734 -0.00733 2.62518 R11 2.06346 -0.00157 0.00000 -0.00671 -0.00671 2.05675 R12 2.05891 -0.00156 0.00000 -0.00462 -0.00462 2.05429 R13 2.63396 -0.01583 0.00000 -0.01489 -0.01489 2.61907 R14 2.06418 -0.00618 0.00000 -0.00258 -0.00258 2.06161 R15 2.05945 -0.00195 0.00000 -0.00509 -0.00509 2.05436 R16 2.05580 -0.00198 0.00000 -0.00378 -0.00378 2.05203 A1 1.50114 0.01036 0.00000 0.06200 0.06657 1.56771 A2 2.11153 -0.00073 0.00000 0.00899 0.00926 2.12079 A3 2.09056 -0.00096 0.00000 -0.00319 -0.00271 2.08785 A4 1.72045 0.00218 0.00000 -0.03967 -0.04241 1.67804 A5 1.79847 -0.01310 0.00000 -0.05556 -0.05701 1.74146 A6 2.02854 0.00175 0.00000 0.00555 0.00383 2.03238 A7 2.18520 0.00823 0.00000 -0.04800 -0.04967 2.13552 A8 2.04354 -0.00436 0.00000 0.02096 0.01936 2.06290 A9 2.04886 -0.00463 0.00000 0.01674 0.01511 2.06398 A10 1.47994 0.01053 0.00000 0.07655 0.08097 1.56092 A11 2.09800 -0.00123 0.00000 0.01477 0.01551 2.11351 A12 2.07319 -0.00170 0.00000 0.00466 0.00584 2.07904 A13 1.84604 -0.00094 0.00000 -0.08380 -0.08778 1.75827 A14 1.93703 -0.01650 0.00000 -0.11394 -0.11606 1.82097 A15 1.94743 0.00647 0.00000 0.05125 0.04251 1.98994 A16 1.47994 0.01053 0.00000 0.07655 0.08097 1.56092 A17 1.93703 -0.01650 0.00000 -0.11394 -0.11606 1.82097 A18 1.84604 -0.00094 0.00000 -0.08380 -0.08778 1.75827 A19 2.07319 -0.00170 0.00000 0.00466 0.00584 2.07904 A20 2.09800 -0.00123 0.00000 0.01477 0.01551 2.11351 A21 1.94743 0.00647 0.00000 0.05125 0.04251 1.98994 A22 2.18520 0.00823 0.00000 -0.04800 -0.04967 2.13552 A23 2.04886 -0.00463 0.00000 0.01674 0.01511 2.06398 A24 2.04354 -0.00436 0.00000 0.02096 0.01936 2.06290 A25 1.50114 0.01036 0.00000 0.06201 0.06657 1.56771 A26 1.79847 -0.01311 0.00000 -0.05556 -0.05701 1.74146 A27 1.72045 0.00218 0.00000 -0.03967 -0.04241 1.67804 A28 2.09056 -0.00096 0.00000 -0.00319 -0.00271 2.08785 A29 2.11153 -0.00073 0.00000 0.00899 0.00926 2.12079 A30 2.02854 0.00175 0.00000 0.00555 0.00383 2.03238 D1 1.73202 -0.01903 0.00000 -0.14867 -0.14757 1.58445 D2 -1.29279 -0.01078 0.00000 -0.04292 -0.04274 -1.33554 D3 -2.84754 -0.01031 0.00000 -0.15788 -0.15642 -3.00396 D4 0.41083 -0.00207 0.00000 -0.05212 -0.05159 0.35924 D5 -0.06138 -0.00977 0.00000 -0.11979 -0.11982 -0.18120 D6 -3.08619 -0.00152 0.00000 -0.01403 -0.01500 -3.10118 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08852 -0.00069 0.00000 -0.00791 -0.00712 -2.09564 D9 2.10753 0.00066 0.00000 0.01705 0.01642 2.12395 D10 -2.10753 -0.00066 0.00000 -0.01706 -0.01642 -2.12395 D11 2.08713 -0.00135 0.00000 -0.02497 -0.02354 2.06360 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08852 0.00069 0.00000 0.00791 0.00712 2.09564 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08713 0.00135 0.00000 0.02497 0.02354 -2.06360 D16 -1.72116 0.01886 0.00000 0.14211 0.14045 -1.58071 D17 2.72535 0.01394 0.00000 0.19399 0.19301 2.91837 D18 0.21814 0.00558 0.00000 0.05438 0.05355 0.27170 D19 1.30333 0.01061 0.00000 0.03630 0.03582 1.33914 D20 -0.53334 0.00568 0.00000 0.08818 0.08838 -0.44497 D21 -3.04055 -0.00267 0.00000 -0.05143 -0.05109 -3.09164 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07479 0.00048 0.00000 0.02246 0.01935 2.09414 D24 -2.09351 -0.00154 0.00000 -0.03147 -0.02861 -2.12213 D25 2.09352 0.00154 0.00000 0.03147 0.02861 2.12213 D26 -2.11488 0.00202 0.00000 0.05393 0.04796 -2.06692 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07479 -0.00048 0.00000 -0.02246 -0.01935 -2.09414 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.11488 -0.00202 0.00000 -0.05393 -0.04796 2.06692 D31 1.72116 -0.01887 0.00000 -0.14211 -0.14045 1.58071 D32 -1.30333 -0.01061 0.00000 -0.03630 -0.03582 -1.33914 D33 -0.21814 -0.00558 0.00000 -0.05438 -0.05355 -0.27169 D34 3.04055 0.00267 0.00000 0.05143 0.05109 3.09164 D35 -2.72535 -0.01394 0.00000 -0.19399 -0.19301 -2.91837 D36 0.53334 -0.00568 0.00000 -0.08818 -0.08838 0.44497 D37 -1.73202 0.01903 0.00000 0.14867 0.14757 -1.58445 D38 0.06138 0.00977 0.00000 0.11979 0.11982 0.18120 D39 2.84755 0.01031 0.00000 0.15788 0.15642 3.00396 D40 1.29279 0.01078 0.00000 0.04292 0.04274 1.33554 D41 3.08619 0.00152 0.00000 0.01403 0.01499 3.10119 D42 -0.41083 0.00207 0.00000 0.05212 0.05159 -0.35924 Item Value Threshold Converged? Maximum Force 0.019333 0.000015 NO RMS Force 0.008406 0.000010 NO Maximum Displacement 0.306360 0.000060 NO RMS Displacement 0.085522 0.000040 NO Predicted change in Energy=-2.538945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470828 -2.114793 1.588953 2 6 0 -0.911111 -0.848491 1.652666 3 6 0 -1.275076 0.169968 0.780825 4 6 0 0.607339 -0.572228 -0.831306 5 6 0 0.951332 -1.582813 0.057639 6 6 0 0.397837 -2.851568 -0.011403 7 1 0 -1.272295 -2.862111 2.351349 8 1 0 -0.020139 -0.709040 2.266592 9 1 0 1.513846 -1.313858 0.952862 10 1 0 -0.199038 -3.131158 -0.875928 11 1 0 0.765509 -3.665574 0.606140 12 1 0 -2.336382 -2.288449 0.954528 13 1 0 -0.985602 1.200685 0.969444 14 1 0 -2.187156 0.065947 0.196132 15 1 0 0.087365 -0.830848 -1.751805 16 1 0 1.191643 0.342243 -0.895185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385952 0.000000 3 C 2.431363 1.389186 0.000000 4 C 3.543435 2.924402 2.587142 0.000000 5 C 2.914580 2.559693 2.924402 1.389186 0.000000 6 C 2.568245 2.914581 3.543437 2.431363 1.385952 7 H 1.085886 2.161776 3.414683 4.348089 3.441253 8 H 2.130688 1.090955 2.134250 3.163766 2.566458 9 H 3.155057 2.566457 3.163766 2.134250 1.090955 10 H 2.953995 3.480144 3.847093 2.683349 2.142959 11 H 2.893448 3.441253 4.348090 3.414683 2.161777 12 H 1.087122 2.142959 2.683349 3.847091 3.480142 13 H 3.407584 2.161357 1.087083 2.987203 3.511547 14 H 2.684903 2.141490 1.088383 3.045012 3.547915 15 H 3.903478 3.547913 3.045011 1.088383 2.141490 16 H 4.392803 3.511547 2.987204 1.087083 2.161357 6 7 8 9 10 6 C 0.000000 7 H 2.893449 0.000000 8 H 3.155057 2.492146 0.000000 9 H 2.130689 3.480723 2.108269 0.000000 10 H 1.087122 3.411684 3.971661 3.095323 0.000000 11 H 1.085886 2.800706 3.480723 2.492146 1.847289 12 H 2.953993 1.847289 3.095323 3.971660 2.937510 13 H 4.392803 4.300950 2.502351 3.545482 4.773777 14 H 3.903480 3.749061 3.095702 4.021681 3.914513 15 H 2.684903 4.776042 4.021680 3.095702 2.478026 16 H 3.407584 5.184483 3.545482 2.502351 3.741508 11 12 13 14 15 11 H 0.000000 12 H 3.411682 0.000000 13 H 5.184483 3.741508 0.000000 14 H 4.776043 2.478026 1.824657 0.000000 15 H 3.749061 3.914510 3.561402 3.126044 0.000000 16 H 4.300950 4.773776 2.992350 3.561404 1.824657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.284121 1.214597 0.203430 2 6 0 -1.279847 0.000640 -0.465264 3 6 0 -1.293572 -1.216747 0.203778 4 6 0 1.293569 -1.216750 0.203778 5 6 0 1.279847 0.000638 -0.465264 6 6 0 1.284124 1.214595 0.203430 7 1 0 -1.400351 2.154656 -0.327538 8 1 0 -1.054135 0.000888 -1.532614 9 1 0 1.054135 0.000887 -1.532614 10 1 0 1.468757 1.237470 1.274515 11 1 0 1.400354 2.154654 -0.327537 12 1 0 -1.468753 1.237472 1.274515 13 1 0 -1.496177 -2.145224 -0.324077 14 1 0 -1.563024 -1.238705 1.258051 15 1 0 1.563020 -1.238709 1.258051 16 1 0 1.496173 -2.145227 -0.324077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4116086 3.2020349 2.1526111 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1127230776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.84D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001338 0.000000 -0.000001 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19627039. 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) = -234.516069020 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0103 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 0.008510154 0.001681682 0.000013983 2 6 -0.022177832 0.002831850 0.003996749 3 6 0.002863691 0.000868665 0.004378154 4 6 0.004164264 0.000355832 0.003264191 5 6 0.006110774 -0.008321820 -0.020230088 6 6 0.000214177 0.004952731 0.007118845 7 1 0.002216790 -0.000626078 -0.001970621 8 1 -0.007181520 0.002535803 0.005385839 9 1 0.006364801 -0.002805240 -0.006215441 10 1 -0.000326835 -0.000326340 0.000679521 11 1 -0.002178623 0.001106987 0.001793673 12 1 0.000499144 -0.000651985 -0.000027849 13 1 0.006108853 -0.001740277 -0.003016042 14 1 0.002619146 -0.002320474 -0.003157894 15 1 -0.003986234 0.000283896 0.002499140 16 1 -0.003820751 0.002174766 0.005487840 ------------------------------------------------------------------- Cartesian Forces: Max 0.022177832 RMS 0.005729172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010857404 RMS 0.004467622 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.09663 0.00582 0.01695 0.01736 0.01905 Eigenvalues --- 0.02631 0.03449 0.04344 0.05048 0.05640 Eigenvalues --- 0.05681 0.05844 0.06277 0.07260 0.07462 Eigenvalues --- 0.07762 0.07819 0.07918 0.08028 0.08265 Eigenvalues --- 0.08314 0.09807 0.12713 0.14721 0.15556 Eigenvalues --- 0.15629 0.17487 0.31310 0.34387 0.34396 Eigenvalues --- 0.34396 0.34398 0.34414 0.34416 0.34416 Eigenvalues --- 0.34422 0.34562 0.38036 0.38097 0.39473 Eigenvalues --- 0.39983 0.468691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D35 D17 D36 1 0.61468 -0.54921 -0.15267 0.15267 -0.14635 D20 D4 D42 D3 D39 1 0.14635 0.14173 -0.14173 0.13252 -0.13252 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05116 0.12337 -0.00210 -0.09663 2 R2 -0.57816 -0.54921 0.00000 0.00582 3 R3 0.00431 -0.00189 -0.01836 0.01695 4 R4 0.00321 -0.00118 0.00000 0.01736 5 R5 -0.05224 -0.12399 0.00000 0.01905 6 R6 -0.00002 0.01744 -0.01447 0.02631 7 R7 0.58086 0.61468 0.00000 0.03449 8 R8 -0.00452 -0.00251 0.00000 0.04344 9 R9 -0.00338 -0.00004 -0.01230 0.05048 10 R10 -0.05224 -0.12399 -0.00010 0.05640 11 R11 -0.00338 -0.00004 0.00000 0.05681 12 R12 -0.00452 -0.00251 0.00000 0.05844 13 R13 0.05116 0.12337 0.00063 0.06277 14 R14 -0.00002 0.01744 0.00233 0.07260 15 R15 0.00321 -0.00118 0.00000 0.07462 16 R16 0.00431 -0.00189 0.00429 0.07762 17 A1 0.11203 0.10820 0.00000 0.07819 18 A2 -0.01936 -0.01279 0.00000 0.07918 19 A3 -0.00935 -0.02254 -0.00030 0.08028 20 A4 0.03508 0.00021 0.00130 0.08265 21 A5 -0.00226 0.02108 -0.00055 0.08314 22 A6 -0.01680 -0.00538 0.00000 0.09807 23 A7 -0.00043 -0.03512 0.00000 0.12713 24 A8 -0.00985 0.02859 -0.00958 0.14721 25 A9 0.00997 0.00459 0.00000 0.15556 26 A10 -0.10924 -0.11435 0.00001 0.15629 27 A11 0.02934 0.02146 0.00000 0.17487 28 A12 0.01845 0.03171 0.01426 0.31310 29 A13 -0.03766 -0.02447 -0.00054 0.34387 30 A14 -0.00156 0.01791 0.00000 0.34396 31 A15 0.02343 0.00577 0.00000 0.34396 32 A16 -0.10924 -0.11435 -0.00003 0.34398 33 A17 -0.00156 0.01791 -0.00058 0.34414 34 A18 -0.03766 -0.02447 0.00000 0.34416 35 A19 0.01845 0.03171 0.00000 0.34416 36 A20 0.02934 0.02146 -0.00090 0.34422 37 A21 0.02343 0.00577 0.00000 0.34562 38 A22 -0.00043 -0.03512 0.00658 0.38036 39 A23 0.00997 0.00459 0.00000 0.38097 40 A24 -0.00985 0.02859 0.00668 0.39473 41 A25 0.11203 0.10820 0.00000 0.39983 42 A26 -0.00226 0.02108 -0.02537 0.46869 43 A27 0.03508 0.00021 0.000001000.00000 44 A28 -0.00935 -0.02254 0.000001000.00000 45 A29 -0.01936 -0.01280 0.000001000.00000 46 A30 -0.01680 -0.00538 0.000001000.00000 47 D1 0.05833 0.06641 0.000001000.00000 48 D2 0.05876 0.07562 0.000001000.00000 49 D3 0.16732 0.13252 0.000001000.00000 50 D4 0.16775 0.14173 0.000001000.00000 51 D5 -0.00291 -0.01814 0.000001000.00000 52 D6 -0.00248 -0.00892 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01236 -0.00040 0.000001000.00000 55 D9 -0.00334 0.00060 0.000001000.00000 56 D10 0.00334 -0.00060 0.000001000.00000 57 D11 -0.00902 -0.00101 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01236 0.00040 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00902 0.00101 0.000001000.00000 62 D16 0.06342 0.05620 0.000001000.00000 63 D17 0.17127 0.15267 0.000001000.00000 64 D18 0.00136 0.01568 0.000001000.00000 65 D19 0.06059 0.04988 0.000001000.00000 66 D20 0.16844 0.14635 0.000001000.00000 67 D21 -0.00147 0.00936 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01261 0.00237 0.000001000.00000 70 D24 -0.00240 0.00538 0.000001000.00000 71 D25 0.00240 -0.00538 0.000001000.00000 72 D26 -0.01021 -0.00301 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01261 -0.00237 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01021 0.00301 0.000001000.00000 77 D31 -0.06342 -0.05620 0.000001000.00000 78 D32 -0.06059 -0.04988 0.000001000.00000 79 D33 -0.00136 -0.01568 0.000001000.00000 80 D34 0.00147 -0.00936 0.000001000.00000 81 D35 -0.17127 -0.15267 0.000001000.00000 82 D36 -0.16844 -0.14635 0.000001000.00000 83 D37 -0.05833 -0.06641 0.000001000.00000 84 D38 0.00291 0.01814 0.000001000.00000 85 D39 -0.16732 -0.13252 0.000001000.00000 86 D40 -0.05876 -0.07562 0.000001000.00000 87 D41 0.00248 0.00892 0.000001000.00000 88 D42 -0.16775 -0.14173 0.000001000.00000 RFO step: Lambda0=4.548503342D-05 Lambda=-1.91079745D-02. 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)= 0.07553977 RMS(Int)= 0.00329367 Iteration 2 RMS(Cart)= 0.00423364 RMS(Int)= 0.00129520 Iteration 3 RMS(Cart)= 0.00001377 RMS(Int)= 0.00129517 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61907 -0.00483 0.00000 0.00392 0.00392 2.62299 R2 4.85328 0.00582 0.00000 -0.12551 -0.12541 4.72787 R3 2.05203 -0.00055 0.00000 -0.00122 -0.00122 2.05080 R4 2.05436 -0.00028 0.00000 -0.00093 -0.00093 2.05343 R5 2.62518 -0.00428 0.00000 -0.00385 -0.00385 2.62133 R6 2.06161 -0.00251 0.00000 -0.00003 -0.00003 2.06158 R7 4.88899 0.00317 0.00000 -0.13327 -0.13337 4.75562 R8 2.05429 -0.00055 0.00000 -0.00259 -0.00259 2.05170 R9 2.05675 -0.00028 0.00000 -0.00269 -0.00269 2.05405 R10 2.62518 -0.00428 0.00000 -0.00385 -0.00385 2.62133 R11 2.05675 -0.00028 0.00000 -0.00269 -0.00269 2.05405 R12 2.05429 -0.00055 0.00000 -0.00259 -0.00259 2.05170 R13 2.61907 -0.00483 0.00000 0.00392 0.00392 2.62299 R14 2.06161 -0.00251 0.00000 -0.00003 -0.00003 2.06158 R15 2.05436 -0.00028 0.00000 -0.00093 -0.00093 2.05343 R16 2.05203 -0.00055 0.00000 -0.00122 -0.00122 2.05080 A1 1.56771 0.00571 0.00000 0.06453 0.06454 1.63225 A2 2.12079 -0.00041 0.00000 0.00438 0.00435 2.12515 A3 2.08785 -0.00005 0.00000 -0.00117 -0.00008 2.08777 A4 1.67804 0.00171 0.00000 -0.01748 -0.01785 1.66019 A5 1.74146 -0.00787 0.00000 -0.05800 -0.05822 1.68324 A6 2.03238 0.00051 0.00000 -0.00043 -0.00153 2.03085 A7 2.13552 0.00846 0.00000 -0.00278 -0.00333 2.13219 A8 2.06290 -0.00451 0.00000 -0.00208 -0.00262 2.06028 A9 2.06398 -0.00461 0.00000 -0.00655 -0.00706 2.05692 A10 1.56092 0.00620 0.00000 0.06584 0.06607 1.62699 A11 2.11351 -0.00065 0.00000 0.00772 0.00821 2.12172 A12 2.07904 -0.00032 0.00000 0.00700 0.00819 2.08723 A13 1.75827 -0.00055 0.00000 -0.05976 -0.06055 1.69771 A14 1.82097 -0.00993 0.00000 -0.10275 -0.10337 1.71760 A15 1.98994 0.00275 0.00000 0.02899 0.02299 2.01293 A16 1.56092 0.00620 0.00000 0.06584 0.06607 1.62699 A17 1.82097 -0.00993 0.00000 -0.10275 -0.10337 1.71759 A18 1.75827 -0.00055 0.00000 -0.05976 -0.06055 1.69772 A19 2.07904 -0.00032 0.00000 0.00700 0.00819 2.08723 A20 2.11351 -0.00065 0.00000 0.00772 0.00821 2.12172 A21 1.98994 0.00275 0.00000 0.02899 0.02299 2.01293 A22 2.13552 0.00846 0.00000 -0.00278 -0.00333 2.13219 A23 2.06398 -0.00461 0.00000 -0.00655 -0.00706 2.05692 A24 2.06290 -0.00451 0.00000 -0.00208 -0.00262 2.06028 A25 1.56771 0.00571 0.00000 0.06453 0.06454 1.63225 A26 1.74146 -0.00787 0.00000 -0.05800 -0.05822 1.68324 A27 1.67804 0.00171 0.00000 -0.01748 -0.01785 1.66019 A28 2.08785 -0.00005 0.00000 -0.00117 -0.00008 2.08777 A29 2.12079 -0.00041 0.00000 0.00438 0.00435 2.12515 A30 2.03238 0.00051 0.00000 -0.00043 -0.00153 2.03085 D1 1.58445 -0.01086 0.00000 -0.11886 -0.11901 1.46544 D2 -1.33554 -0.00674 0.00000 -0.05809 -0.05815 -1.39369 D3 -3.00396 -0.00535 0.00000 -0.09924 -0.09920 -3.10316 D4 0.35924 -0.00124 0.00000 -0.03846 -0.03834 0.32090 D5 -0.18120 -0.00506 0.00000 -0.08908 -0.08921 -0.27041 D6 -3.10118 -0.00095 0.00000 -0.02830 -0.02835 -3.12953 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09564 -0.00032 0.00000 -0.00596 -0.00487 -2.10050 D9 2.12395 0.00041 0.00000 0.01136 0.01137 2.13532 D10 -2.12395 -0.00041 0.00000 -0.01136 -0.01137 -2.13532 D11 2.06360 -0.00073 0.00000 -0.01732 -0.01624 2.04736 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09564 0.00032 0.00000 0.00596 0.00487 2.10050 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06360 0.00073 0.00000 0.01732 0.01624 -2.04736 D16 -1.58071 0.01056 0.00000 0.11816 0.11816 -1.46255 D17 2.91837 0.00747 0.00000 0.14690 0.14708 3.06545 D18 0.27170 0.00262 0.00000 0.03857 0.03834 0.31003 D19 1.33914 0.00645 0.00000 0.05789 0.05795 1.39710 D20 -0.44497 0.00336 0.00000 0.08663 0.08687 -0.35810 D21 -3.09164 -0.00148 0.00000 -0.02170 -0.02187 -3.11351 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09414 0.00011 0.00000 0.01235 0.00982 2.10396 D24 -2.12213 -0.00062 0.00000 -0.01589 -0.01404 -2.13617 D25 2.12213 0.00062 0.00000 0.01589 0.01404 2.13617 D26 -2.06692 0.00073 0.00000 0.02824 0.02386 -2.04306 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09414 -0.00011 0.00000 -0.01235 -0.00982 -2.10396 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06692 -0.00073 0.00000 -0.02824 -0.02386 2.04306 D31 1.58071 -0.01056 0.00000 -0.11816 -0.11816 1.46255 D32 -1.33914 -0.00645 0.00000 -0.05789 -0.05795 -1.39710 D33 -0.27169 -0.00262 0.00000 -0.03857 -0.03834 -0.31003 D34 3.09164 0.00148 0.00000 0.02170 0.02187 3.11351 D35 -2.91837 -0.00747 0.00000 -0.14690 -0.14708 -3.06545 D36 0.44497 -0.00336 0.00000 -0.08663 -0.08687 0.35810 D37 -1.58445 0.01086 0.00000 0.11886 0.11901 -1.46544 D38 0.18120 0.00506 0.00000 0.08908 0.08921 0.27041 D39 3.00396 0.00535 0.00000 0.09924 0.09920 3.10317 D40 1.33554 0.00674 0.00000 0.05809 0.05815 1.39369 D41 3.10119 0.00095 0.00000 0.02830 0.02835 3.12953 D42 -0.35924 0.00124 0.00000 0.03846 0.03834 -0.32090 Item Value Threshold Converged? Maximum Force 0.010857 0.000015 NO RMS Force 0.004468 0.000010 NO Maximum Displacement 0.219602 0.000060 NO RMS Displacement 0.075669 0.000040 NO Predicted change in Energy=-1.169305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444599 -2.124835 1.570953 2 6 0 -0.951098 -0.832901 1.689211 3 6 0 -1.245778 0.157747 0.764031 4 6 0 0.585286 -0.564202 -0.804122 5 6 0 0.993330 -1.599548 0.023970 6 6 0 0.375780 -2.842571 0.011950 7 1 0 -1.238699 -2.885533 2.317067 8 1 0 -0.113824 -0.663764 2.367825 9 1 0 1.630054 -1.351338 0.874339 10 1 0 -0.272910 -3.111993 -0.817131 11 1 0 0.722668 -3.658858 0.637320 12 1 0 -2.270720 -2.324299 0.893827 13 1 0 -0.912539 1.181772 0.902240 14 1 0 -2.090323 0.030217 0.091754 15 1 0 -0.027894 -0.782954 -1.674544 16 1 0 1.118511 0.380972 -0.837185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388027 0.000000 3 C 2.429163 1.387148 0.000000 4 C 3.492419 2.940983 2.516567 0.000000 5 C 2.934720 2.672372 2.940983 1.387148 0.000000 6 C 2.501883 2.934720 3.492418 2.429163 1.388028 7 H 1.085239 2.165690 3.416654 4.296198 3.448768 8 H 2.130890 1.090940 2.127993 3.249602 2.755927 9 H 3.246084 2.755927 3.249602 2.127993 1.090940 10 H 2.837302 3.454844 3.760019 2.688477 2.144366 11 H 2.814595 3.448768 4.296197 3.416654 2.165690 12 H 1.086629 2.144367 2.688477 3.760019 3.454844 13 H 3.415247 2.163266 1.085715 2.864189 3.484169 14 H 2.692441 2.143520 1.086957 2.883542 3.488503 15 H 3.786944 3.488502 2.883541 1.086958 2.143520 16 H 4.318302 3.484170 2.864190 1.085715 2.163266 6 7 8 9 10 6 C 0.000000 7 H 2.814596 0.000000 8 H 3.246083 2.490818 0.000000 9 H 2.130890 3.558786 2.396741 0.000000 10 H 1.086629 3.287435 4.020333 3.095521 0.000000 11 H 1.085239 2.695652 3.558785 2.490818 1.845444 12 H 2.837301 1.845444 3.095521 4.020332 2.745739 13 H 4.318301 4.318690 2.488351 3.589179 4.669238 14 H 3.786945 3.765485 3.093324 4.045039 3.741998 15 H 2.692441 4.671171 4.045039 3.093324 2.493915 16 H 3.415247 5.116229 3.589180 2.488350 3.759955 11 12 13 14 15 11 H 0.000000 12 H 3.287433 0.000000 13 H 5.116228 3.759955 0.000000 14 H 4.671171 2.493915 1.835794 0.000000 15 H 3.765486 3.741997 3.358953 2.834550 0.000000 16 H 4.318690 4.669238 2.791423 3.358954 1.835794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.250942 1.214774 0.201465 2 6 0 -1.336186 -0.000034 -0.464565 3 6 0 -1.258283 -1.214377 0.201377 4 6 0 1.258284 -1.214377 0.201377 5 6 0 1.336186 -0.000033 -0.464565 6 6 0 1.250941 1.214775 0.201465 7 1 0 -1.347827 2.160879 -0.321261 8 1 0 -1.198371 -0.002448 -1.546763 9 1 0 1.198371 -0.002448 -1.546763 10 1 0 1.372869 1.245221 1.280802 11 1 0 1.347825 2.160880 -0.321261 12 1 0 -1.372870 1.245220 1.280802 13 1 0 -1.395710 -2.157545 -0.318551 14 1 0 -1.417275 -1.248295 1.276109 15 1 0 1.417275 -1.248294 1.276109 16 1 0 1.395713 -2.157544 -0.318551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4016894 3.2462742 2.1726860 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5265603960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000260 0.000000 -0.000001 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19627039. 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) = -234.528533574 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0104 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 0.009215613 0.000674703 -0.001386347 2 6 -0.013838507 -0.000132982 -0.000831329 3 6 0.005855280 -0.000091634 0.000415488 4 6 -0.000005893 0.002219280 0.005435012 5 6 0.000004543 -0.005591062 -0.012686740 6 6 -0.001517447 0.004906570 0.007805663 7 1 0.000414939 0.000389812 -0.000092548 8 1 -0.005066441 0.001544534 0.003963231 9 1 0.004536573 -0.002241752 -0.004260949 10 1 -0.000333924 -0.000544543 0.000350971 11 1 0.000054434 0.000531962 0.000216191 12 1 0.000110541 -0.000719781 -0.000029690 13 1 0.002246336 -0.000848032 -0.000444669 14 1 0.001171908 -0.000859839 -0.001688063 15 1 -0.001958557 0.000374443 0.000992958 16 1 -0.000889399 0.000388320 0.002240821 ------------------------------------------------------------------- Cartesian Forces: Max 0.013838507 RMS 0.003923933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007087256 RMS 0.002835657 Search for a saddle point. Step number 6 out of a maximum of 98 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 --- -0.09630 0.00567 0.01333 0.01681 0.01910 Eigenvalues --- 0.02521 0.03604 0.04561 0.05184 0.05548 Eigenvalues --- 0.05712 0.05952 0.06430 0.07146 0.07554 Eigenvalues --- 0.07771 0.07887 0.07923 0.07944 0.08514 Eigenvalues --- 0.08541 0.09328 0.13395 0.14627 0.15330 Eigenvalues --- 0.15394 0.17869 0.31001 0.34387 0.34396 Eigenvalues --- 0.34396 0.34398 0.34414 0.34416 0.34416 Eigenvalues --- 0.34422 0.34562 0.37992 0.38109 0.39433 Eigenvalues --- 0.39987 0.463951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D35 D17 D4 1 0.62423 -0.54522 -0.14539 0.14538 0.14310 D42 D36 D20 D3 D39 1 -0.14310 -0.14305 0.14305 0.13725 -0.13725 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05153 0.12288 -0.00220 -0.09630 2 R2 -0.58028 -0.54522 0.00000 0.00567 3 R3 0.00440 -0.00188 -0.01593 0.01333 4 R4 0.00329 -0.00116 0.00000 0.01681 5 R5 -0.05177 -0.12383 0.00000 0.01910 6 R6 0.00000 0.01747 -0.00663 0.02521 7 R7 0.58043 0.62423 0.00000 0.03604 8 R8 -0.00445 -0.00244 0.00000 0.04561 9 R9 -0.00333 0.00005 -0.00569 0.05184 10 R10 -0.05177 -0.12383 -0.00120 0.05548 11 R11 -0.00333 0.00005 0.00000 0.05712 12 R12 -0.00445 -0.00244 0.00000 0.05952 13 R13 0.05153 0.12288 0.00068 0.06430 14 R14 0.00000 0.01747 -0.00034 0.07146 15 R15 0.00329 -0.00116 0.00000 0.07554 16 R16 0.00440 -0.00188 0.00000 0.07771 17 A1 0.11015 0.10497 -0.00097 0.07887 18 A2 -0.02140 -0.01446 0.00000 0.07923 19 A3 -0.00744 -0.02062 -0.00007 0.07944 20 A4 0.03639 0.00128 0.00146 0.08514 21 A5 -0.00141 0.02302 0.00070 0.08541 22 A6 -0.01546 -0.00430 0.00000 0.09328 23 A7 -0.00010 -0.03321 0.00000 0.13395 24 A8 -0.00960 0.02709 -0.00571 0.14627 25 A9 0.00960 0.00441 0.00000 0.15330 26 A10 -0.10924 -0.11287 -0.00039 0.15394 27 A11 0.02584 0.01700 0.00000 0.17869 28 A12 0.01136 0.02531 0.00943 0.31001 29 A13 -0.03733 -0.02372 0.00031 0.34387 30 A14 0.00026 0.02209 0.00000 0.34396 31 A15 0.01826 0.00173 0.00000 0.34396 32 A16 -0.10924 -0.11287 -0.00003 0.34398 33 A17 0.00025 0.02209 -0.00023 0.34414 34 A18 -0.03733 -0.02371 0.00000 0.34416 35 A19 0.01136 0.02531 0.00000 0.34416 36 A20 0.02584 0.01700 -0.00044 0.34422 37 A21 0.01826 0.00173 0.00000 0.34562 38 A22 -0.00010 -0.03321 0.00477 0.37992 39 A23 0.00960 0.00441 0.00000 0.38109 40 A24 -0.00960 0.02709 0.00310 0.39433 41 A25 0.11015 0.10497 0.00000 0.39987 42 A26 -0.00141 0.02302 -0.01459 0.46395 43 A27 0.03639 0.00128 0.000001000.00000 44 A28 -0.00744 -0.02062 0.000001000.00000 45 A29 -0.02140 -0.01446 0.000001000.00000 46 A30 -0.01546 -0.00430 0.000001000.00000 47 D1 0.05945 0.07133 0.000001000.00000 48 D2 0.05841 0.07717 0.000001000.00000 49 D3 0.16924 0.13725 0.000001000.00000 50 D4 0.16820 0.14310 0.000001000.00000 51 D5 -0.00236 -0.01374 0.000001000.00000 52 D6 -0.00340 -0.00790 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01063 0.00026 0.000001000.00000 55 D9 -0.00097 0.00076 0.000001000.00000 56 D10 0.00097 -0.00076 0.000001000.00000 57 D11 -0.00966 -0.00049 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01063 -0.00026 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00966 0.00049 0.000001000.00000 62 D16 0.06106 0.04845 0.000001000.00000 63 D17 0.17032 0.14538 0.000001000.00000 64 D18 -0.00124 0.01181 0.000001000.00000 65 D19 0.05914 0.04612 0.000001000.00000 66 D20 0.16841 0.14305 0.000001000.00000 67 D21 -0.00316 0.00948 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01073 0.00612 0.000001000.00000 70 D24 -0.00041 0.00726 0.000001000.00000 71 D25 0.00041 -0.00726 0.000001000.00000 72 D26 -0.01031 -0.00114 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01073 -0.00612 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01031 0.00114 0.000001000.00000 77 D31 -0.06106 -0.04845 0.000001000.00000 78 D32 -0.05914 -0.04612 0.000001000.00000 79 D33 0.00124 -0.01181 0.000001000.00000 80 D34 0.00316 -0.00948 0.000001000.00000 81 D35 -0.17033 -0.14539 0.000001000.00000 82 D36 -0.16841 -0.14305 0.000001000.00000 83 D37 -0.05945 -0.07132 0.000001000.00000 84 D38 0.00236 0.01374 0.000001000.00000 85 D39 -0.16924 -0.13725 0.000001000.00000 86 D40 -0.05841 -0.07717 0.000001000.00000 87 D41 0.00340 0.00790 0.000001000.00000 88 D42 -0.16820 -0.14310 0.000001000.00000 RFO step: Lambda0=5.018967100D-05 Lambda=-1.25506097D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.06740197 RMS(Int)= 0.00233929 Iteration 2 RMS(Cart)= 0.00326641 RMS(Int)= 0.00062497 Iteration 3 RMS(Cart)= 0.00000702 RMS(Int)= 0.00062496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 -0.00362 0.00000 0.00052 0.00052 2.62351 R2 4.72787 0.00051 0.00000 -0.17629 -0.17632 4.55155 R3 2.05080 -0.00026 0.00000 -0.00103 -0.00103 2.04977 R4 2.05343 0.00007 0.00000 0.00017 0.00017 2.05360 R5 2.62133 -0.00215 0.00000 -0.00540 -0.00540 2.61593 R6 2.06158 -0.00118 0.00000 0.00184 0.00184 2.06342 R7 4.75562 -0.00066 0.00000 -0.15318 -0.15316 4.60247 R8 2.05170 -0.00017 0.00000 -0.00154 -0.00154 2.05016 R9 2.05405 0.00023 0.00000 -0.00024 -0.00024 2.05381 R10 2.62133 -0.00215 0.00000 -0.00540 -0.00540 2.61593 R11 2.05405 0.00023 0.00000 -0.00024 -0.00024 2.05381 R12 2.05170 -0.00017 0.00000 -0.00154 -0.00154 2.05016 R13 2.62299 -0.00362 0.00000 0.00052 0.00052 2.62351 R14 2.06158 -0.00118 0.00000 0.00184 0.00184 2.06342 R15 2.05343 0.00007 0.00000 0.00017 0.00017 2.05360 R16 2.05080 -0.00026 0.00000 -0.00103 -0.00103 2.04977 A1 1.63225 0.00335 0.00000 0.05850 0.05759 1.68983 A2 2.12515 -0.00074 0.00000 -0.00429 -0.00505 2.12010 A3 2.08777 0.00037 0.00000 0.00206 0.00296 2.09073 A4 1.66019 0.00240 0.00000 0.00772 0.00815 1.66834 A5 1.68324 -0.00525 0.00000 -0.05265 -0.05256 1.63068 A6 2.03085 0.00015 0.00000 -0.00267 -0.00289 2.02795 A7 2.13219 0.00579 0.00000 0.00616 0.00577 2.13796 A8 2.06028 -0.00333 0.00000 -0.00781 -0.00783 2.05245 A9 2.05692 -0.00281 0.00000 -0.00608 -0.00616 2.05076 A10 1.62699 0.00354 0.00000 0.05423 0.05340 1.68039 A11 2.12172 -0.00076 0.00000 -0.00129 -0.00122 2.12050 A12 2.08723 0.00023 0.00000 0.00777 0.00883 2.09606 A13 1.69771 0.00123 0.00000 -0.02247 -0.02224 1.67547 A14 1.71760 -0.00622 0.00000 -0.08394 -0.08384 1.63375 A15 2.01293 0.00096 0.00000 0.01143 0.00917 2.02210 A16 1.62699 0.00354 0.00000 0.05423 0.05340 1.68039 A17 1.71759 -0.00622 0.00000 -0.08394 -0.08384 1.63375 A18 1.69772 0.00123 0.00000 -0.02247 -0.02224 1.67547 A19 2.08723 0.00023 0.00000 0.00777 0.00883 2.09606 A20 2.12172 -0.00076 0.00000 -0.00129 -0.00122 2.12050 A21 2.01293 0.00096 0.00000 0.01143 0.00917 2.02210 A22 2.13219 0.00579 0.00000 0.00616 0.00577 2.13796 A23 2.05692 -0.00281 0.00000 -0.00608 -0.00616 2.05076 A24 2.06028 -0.00333 0.00000 -0.00781 -0.00783 2.05245 A25 1.63225 0.00335 0.00000 0.05850 0.05759 1.68983 A26 1.68324 -0.00525 0.00000 -0.05265 -0.05256 1.63068 A27 1.66019 0.00240 0.00000 0.00772 0.00815 1.66834 A28 2.08777 0.00037 0.00000 0.00206 0.00296 2.09073 A29 2.12515 -0.00074 0.00000 -0.00429 -0.00505 2.12010 A30 2.03085 0.00015 0.00000 -0.00267 -0.00289 2.02795 D1 1.46544 -0.00709 0.00000 -0.10261 -0.10292 1.36251 D2 -1.39369 -0.00515 0.00000 -0.06997 -0.07008 -1.46376 D3 -3.10316 -0.00222 0.00000 -0.05699 -0.05736 3.12266 D4 0.32090 -0.00029 0.00000 -0.02435 -0.02451 0.29639 D5 -0.27041 -0.00302 0.00000 -0.07612 -0.07624 -0.34665 D6 -3.12953 -0.00108 0.00000 -0.04349 -0.04339 3.11026 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10050 -0.00022 0.00000 -0.00462 -0.00366 -2.10416 D9 2.13532 0.00005 0.00000 0.00514 0.00594 2.14127 D10 -2.13532 -0.00005 0.00000 -0.00514 -0.00594 -2.14127 D11 2.04736 -0.00026 0.00000 -0.00976 -0.00961 2.03775 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10050 0.00022 0.00000 0.00462 0.00366 2.10416 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04736 0.00026 0.00000 0.00976 0.00961 -2.03775 D16 -1.46255 0.00696 0.00000 0.10490 0.10510 -1.35744 D17 3.06545 0.00339 0.00000 0.09730 0.09763 -3.12011 D18 0.31003 0.00185 0.00000 0.04068 0.04068 0.35071 D19 1.39710 0.00495 0.00000 0.07205 0.07202 1.46912 D20 -0.35810 0.00138 0.00000 0.06446 0.06455 -0.29354 D21 -3.11351 -0.00016 0.00000 0.00783 0.00760 -3.10591 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10396 0.00001 0.00000 0.00625 0.00482 2.10878 D24 -2.13617 -0.00007 0.00000 -0.00550 -0.00511 -2.14128 D25 2.13617 0.00007 0.00000 0.00550 0.00511 2.14128 D26 -2.04306 0.00008 0.00000 0.01174 0.00993 -2.03313 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10396 -0.00001 0.00000 -0.00625 -0.00482 -2.10878 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.04306 -0.00008 0.00000 -0.01174 -0.00993 2.03313 D31 1.46255 -0.00696 0.00000 -0.10490 -0.10510 1.35744 D32 -1.39710 -0.00495 0.00000 -0.07205 -0.07202 -1.46912 D33 -0.31003 -0.00185 0.00000 -0.04068 -0.04068 -0.35071 D34 3.11351 0.00016 0.00000 -0.00783 -0.00760 3.10591 D35 -3.06545 -0.00339 0.00000 -0.09731 -0.09763 3.12011 D36 0.35810 -0.00138 0.00000 -0.06446 -0.06455 0.29354 D37 -1.46544 0.00709 0.00000 0.10261 0.10292 -1.36251 D38 0.27041 0.00302 0.00000 0.07612 0.07624 0.34665 D39 3.10317 0.00222 0.00000 0.05699 0.05736 -3.12266 D40 1.39369 0.00515 0.00000 0.06997 0.07008 1.46376 D41 3.12953 0.00108 0.00000 0.04349 0.04339 -3.11026 D42 -0.32090 0.00029 0.00000 0.02435 0.02451 -0.29639 Item Value Threshold Converged? Maximum Force 0.007087 0.000015 NO RMS Force 0.002836 0.000010 NO Maximum Displacement 0.183753 0.000060 NO RMS Displacement 0.067447 0.000040 NO Predicted change in Energy=-6.982206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408515 -2.138919 1.544704 2 6 0 -0.985016 -0.825856 1.699280 3 6 0 -1.213718 0.146977 0.741392 4 6 0 0.558376 -0.551721 -0.776258 5 6 0 1.007397 -1.611422 -0.007055 6 6 0 0.343976 -2.829888 0.043842 7 1 0 -1.205144 -2.891998 2.298409 8 1 0 -0.211045 -0.628315 2.443741 9 1 0 1.719411 -1.389452 0.790467 10 1 0 -0.350535 -3.099952 -0.747157 11 1 0 0.701078 -3.643580 0.665889 12 1 0 -2.197677 -2.371663 0.834766 13 1 0 -0.858266 1.163869 0.870193 14 1 0 -1.996730 0.008816 0.000443 15 1 0 -0.125132 -0.729115 -1.602424 16 1 0 1.078785 0.400131 -0.788730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388300 0.000000 3 C 2.430757 1.384290 0.000000 4 C 3.431431 2.930102 2.435521 0.000000 5 C 2.919390 2.738320 2.930101 1.384290 0.000000 6 C 2.408578 2.919390 3.431431 2.430757 1.388300 7 H 1.084693 2.162488 3.414637 4.247408 3.442438 8 H 2.126999 1.091914 2.122362 3.311536 2.908178 9 H 3.303709 2.908178 3.311535 2.122362 1.091914 10 H 2.701025 3.399872 3.674699 2.705632 2.146497 11 H 2.736184 3.442437 4.247408 3.414637 2.162488 12 H 1.086720 2.146497 2.705632 3.674700 3.399872 13 H 3.415574 2.159273 1.084898 2.767838 3.457239 14 H 2.709890 2.146227 1.086831 2.728742 3.413211 15 H 3.679543 3.413211 2.728742 1.086831 2.146227 16 H 4.251864 3.457240 2.767838 1.084898 2.159273 6 7 8 9 10 6 C 0.000000 7 H 2.736184 0.000000 8 H 3.303708 2.476614 0.000000 9 H 2.126999 3.617258 2.653169 0.000000 10 H 1.086720 3.170028 4.038598 3.094313 0.000000 11 H 1.084693 2.619863 3.617257 2.476614 1.843399 12 H 2.701025 1.843399 3.094313 4.038599 2.538665 13 H 4.251863 4.313952 2.471208 3.629080 4.588440 14 H 3.679542 3.784439 3.092622 4.048332 3.596290 15 H 2.709890 4.589225 4.048332 3.092622 2.530446 16 H 3.415574 5.058149 3.629081 2.471208 3.780908 11 12 13 14 15 11 H 0.000000 12 H 3.170027 0.000000 13 H 5.058148 3.780908 0.000000 14 H 4.589225 2.530446 1.840302 0.000000 15 H 3.784439 3.596290 3.199173 2.572276 0.000000 16 H 4.313952 4.588441 2.662233 3.199174 1.840302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.204290 1.216063 0.196143 2 6 0 -1.369160 -0.000759 -0.451577 3 6 0 -1.217759 -1.214656 0.196335 4 6 0 1.217761 -1.214654 0.196335 5 6 0 1.369160 -0.000757 -0.451577 6 6 0 1.204288 1.216065 0.196143 7 1 0 -1.309933 2.157606 -0.331962 8 1 0 -1.326584 -0.002847 -1.542658 9 1 0 1.326584 -0.002845 -1.542658 10 1 0 1.269331 1.264009 1.279854 11 1 0 1.309929 2.157608 -0.331963 12 1 0 -1.269334 1.264007 1.279855 13 1 0 -1.331114 -2.156294 -0.330422 14 1 0 -1.286137 -1.266383 1.279779 15 1 0 1.286139 -1.266381 1.279779 16 1 0 1.331119 -2.156292 -0.330422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4065667 3.3440861 2.2102079 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7108497215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.95D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000143 0.000000 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19627039. 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) = -234.535729764 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0103 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 0.008317430 -0.001562392 -0.003344838 2 6 -0.007925909 0.000436851 0.000295402 3 6 0.006092864 -0.000454313 -0.002168058 4 6 -0.002513983 0.002939163 0.005202980 5 6 0.000916383 -0.003049489 -0.007277292 6 6 -0.004174466 0.003362900 0.007353450 7 1 -0.001046520 0.000490736 0.001033149 8 1 -0.004236808 0.000973540 0.002283846 9 1 0.002726567 -0.001771992 -0.003679702 10 1 0.000347227 -0.000604273 0.000001985 11 1 0.001203271 -0.000396307 -0.000893613 12 1 -0.000270894 -0.000360559 0.000531349 13 1 -0.000359962 0.000223364 0.000878810 14 1 0.000203842 -0.000052388 -0.000172566 15 1 -0.000190333 0.000103025 0.000165014 16 1 0.000911293 -0.000277865 -0.000209916 ------------------------------------------------------------------- Cartesian Forces: Max 0.008317430 RMS 0.002999763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004846366 RMS 0.001856391 Search for a saddle point. Step number 7 out of a maximum of 98 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 --- -0.09633 0.00561 0.01130 0.01606 0.01905 Eigenvalues --- 0.02453 0.03702 0.04781 0.05258 0.05521 Eigenvalues --- 0.05722 0.05987 0.06368 0.06936 0.07238 Eigenvalues --- 0.08005 0.08008 0.08043 0.08059 0.08656 Eigenvalues --- 0.08802 0.08927 0.14090 0.14629 0.15217 Eigenvalues --- 0.15261 0.18304 0.30804 0.34388 0.34396 Eigenvalues --- 0.34396 0.34398 0.34414 0.34416 0.34416 Eigenvalues --- 0.34422 0.34562 0.37937 0.38064 0.39364 Eigenvalues --- 0.39991 0.462811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D35 D17 D36 1 0.62479 -0.55024 -0.14400 0.14399 -0.14216 D20 D4 D42 D3 D39 1 0.14216 0.14214 -0.14214 0.13647 -0.13647 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05180 0.12275 -0.00037 -0.09633 2 R2 -0.58117 -0.55024 0.00000 0.00561 3 R3 0.00451 -0.00184 -0.01179 0.01130 4 R4 0.00338 -0.00118 0.00000 0.01606 5 R5 -0.05108 -0.12343 0.00000 0.01905 6 R6 0.00000 0.01747 -0.00286 0.02453 7 R7 0.58240 0.62479 0.00000 0.03702 8 R8 -0.00434 -0.00240 0.00000 0.04781 9 R9 -0.00324 0.00003 -0.00157 0.05258 10 R10 -0.05108 -0.12343 -0.00097 0.05521 11 R11 -0.00324 0.00003 0.00000 0.05722 12 R12 -0.00434 -0.00240 0.00000 0.05987 13 R13 0.05181 0.12275 0.00044 0.06368 14 R14 0.00000 0.01747 -0.00128 0.06936 15 R15 0.00338 -0.00118 0.00000 0.07238 16 R16 0.00451 -0.00184 0.00000 0.08005 17 A1 0.10804 0.10598 0.00012 0.08008 18 A2 -0.02579 -0.01783 0.00000 0.08043 19 A3 -0.00669 -0.01981 -0.00017 0.08059 20 A4 0.03896 0.00300 -0.00112 0.08656 21 A5 -0.00033 0.02131 -0.00038 0.08802 22 A6 -0.01500 -0.00450 0.00000 0.08927 23 A7 0.00028 -0.03163 0.00000 0.14090 24 A8 -0.00892 0.02611 -0.00557 0.14629 25 A9 0.00907 0.00364 0.00000 0.15217 26 A10 -0.11100 -0.10898 -0.00011 0.15261 27 A11 0.02562 0.01547 0.00000 0.18304 28 A12 0.00624 0.02164 0.00580 0.30804 29 A13 -0.03731 -0.02538 0.00004 0.34388 30 A14 0.00415 0.02168 0.00000 0.34396 31 A15 0.01500 -0.00006 0.00000 0.34396 32 A16 -0.11099 -0.10898 -0.00013 0.34398 33 A17 0.00415 0.02168 0.00023 0.34414 34 A18 -0.03731 -0.02538 0.00000 0.34416 35 A19 0.00624 0.02164 0.00000 0.34416 36 A20 0.02562 0.01547 0.00019 0.34422 37 A21 0.01500 -0.00006 0.00000 0.34562 38 A22 0.00028 -0.03163 0.00443 0.37937 39 A23 0.00907 0.00364 0.00000 0.38064 40 A24 -0.00892 0.02611 0.00351 0.39364 41 A25 0.10804 0.10598 0.00000 0.39991 42 A26 -0.00033 0.02131 -0.00725 0.46281 43 A27 0.03896 0.00300 0.000001000.00000 44 A28 -0.00669 -0.01981 0.000001000.00000 45 A29 -0.02579 -0.01783 0.000001000.00000 46 A30 -0.01500 -0.00450 0.000001000.00000 47 D1 0.06151 0.06865 0.000001000.00000 48 D2 0.05842 0.07432 0.000001000.00000 49 D3 0.17178 0.13647 0.000001000.00000 50 D4 0.16869 0.14214 0.000001000.00000 51 D5 -0.00100 -0.01532 0.000001000.00000 52 D6 -0.00409 -0.00965 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00829 0.00157 0.000001000.00000 55 D9 0.00239 0.00278 0.000001000.00000 56 D10 -0.00239 -0.00278 0.000001000.00000 57 D11 -0.01068 -0.00122 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00829 -0.00157 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01068 0.00122 0.000001000.00000 62 D16 0.05600 0.04688 0.000001000.00000 63 D17 0.16633 0.14399 0.000001000.00000 64 D18 -0.00457 0.01100 0.000001000.00000 65 D19 0.05604 0.04505 0.000001000.00000 66 D20 0.16637 0.14216 0.000001000.00000 67 D21 -0.00453 0.00916 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00841 0.01042 0.000001000.00000 70 D24 0.00283 0.01047 0.000001000.00000 71 D25 -0.00283 -0.01047 0.000001000.00000 72 D26 -0.01124 -0.00005 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00841 -0.01042 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01124 0.00005 0.000001000.00000 77 D31 -0.05601 -0.04688 0.000001000.00000 78 D32 -0.05604 -0.04505 0.000001000.00000 79 D33 0.00456 -0.01100 0.000001000.00000 80 D34 0.00453 -0.00916 0.000001000.00000 81 D35 -0.16634 -0.14400 0.000001000.00000 82 D36 -0.16637 -0.14216 0.000001000.00000 83 D37 -0.06151 -0.06865 0.000001000.00000 84 D38 0.00100 0.01533 0.000001000.00000 85 D39 -0.17178 -0.13647 0.000001000.00000 86 D40 -0.05842 -0.07432 0.000001000.00000 87 D41 0.00410 0.00965 0.000001000.00000 88 D42 -0.16868 -0.14214 0.000001000.00000 RFO step: Lambda0=1.385358165D-06 Lambda=-8.03763711D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.06154699 RMS(Int)= 0.00212708 Iteration 2 RMS(Cart)= 0.00298707 RMS(Int)= 0.00051503 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00051502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62351 -0.00070 0.00000 0.00336 0.00336 2.62686 R2 4.55155 -0.00097 0.00000 -0.18510 -0.18514 4.36642 R3 2.04977 0.00018 0.00000 0.00052 0.00052 2.05029 R4 2.05360 -0.00007 0.00000 -0.00033 -0.00033 2.05327 R5 2.61593 -0.00018 0.00000 0.00129 0.00130 2.61723 R6 2.06342 -0.00127 0.00000 0.00030 0.00030 2.06371 R7 4.60247 -0.00010 0.00000 -0.16798 -0.16794 4.43453 R8 2.05016 0.00020 0.00000 0.00001 0.00001 2.05017 R9 2.05381 -0.00002 0.00000 -0.00074 -0.00074 2.05307 R10 2.61593 -0.00018 0.00000 0.00129 0.00130 2.61723 R11 2.05381 -0.00002 0.00000 -0.00074 -0.00074 2.05307 R12 2.05016 0.00020 0.00000 0.00001 0.00001 2.05017 R13 2.62351 -0.00070 0.00000 0.00336 0.00336 2.62686 R14 2.06342 -0.00127 0.00000 0.00030 0.00030 2.06371 R15 2.05360 -0.00007 0.00000 -0.00033 -0.00033 2.05327 R16 2.04977 0.00018 0.00000 0.00052 0.00052 2.05029 A1 1.68983 0.00225 0.00000 0.05588 0.05496 1.74480 A2 2.12010 -0.00074 0.00000 -0.00715 -0.00877 2.11132 A3 2.09073 0.00022 0.00000 0.00017 0.00067 2.09140 A4 1.66834 0.00266 0.00000 0.02792 0.02828 1.69662 A5 1.63068 -0.00328 0.00000 -0.04254 -0.04228 1.58841 A6 2.02795 -0.00003 0.00000 -0.00699 -0.00689 2.02106 A7 2.13796 0.00289 0.00000 0.00026 -0.00014 2.13782 A8 2.05245 -0.00171 0.00000 -0.00521 -0.00515 2.04730 A9 2.05076 -0.00136 0.00000 -0.00185 -0.00185 2.04891 A10 1.68039 0.00206 0.00000 0.05279 0.05186 1.73225 A11 2.12050 -0.00065 0.00000 -0.00335 -0.00409 2.11641 A12 2.09606 0.00007 0.00000 0.00246 0.00346 2.09953 A13 1.67547 0.00239 0.00000 0.01129 0.01150 1.68697 A14 1.63375 -0.00362 0.00000 -0.06658 -0.06625 1.56750 A15 2.02210 0.00027 0.00000 0.00059 0.00040 2.02250 A16 1.68039 0.00206 0.00000 0.05279 0.05186 1.73225 A17 1.63375 -0.00362 0.00000 -0.06658 -0.06625 1.56750 A18 1.67547 0.00239 0.00000 0.01129 0.01150 1.68697 A19 2.09606 0.00007 0.00000 0.00246 0.00346 2.09953 A20 2.12050 -0.00065 0.00000 -0.00335 -0.00409 2.11641 A21 2.02210 0.00027 0.00000 0.00059 0.00040 2.02250 A22 2.13796 0.00289 0.00000 0.00026 -0.00014 2.13782 A23 2.05076 -0.00136 0.00000 -0.00185 -0.00185 2.04891 A24 2.05245 -0.00171 0.00000 -0.00521 -0.00515 2.04730 A25 1.68983 0.00225 0.00000 0.05588 0.05496 1.74480 A26 1.63068 -0.00328 0.00000 -0.04254 -0.04228 1.58841 A27 1.66834 0.00266 0.00000 0.02792 0.02828 1.69662 A28 2.09073 0.00022 0.00000 0.00017 0.00067 2.09140 A29 2.12010 -0.00074 0.00000 -0.00715 -0.00877 2.11132 A30 2.02795 -0.00003 0.00000 -0.00699 -0.00689 2.02106 D1 1.36251 -0.00477 0.00000 -0.10190 -0.10210 1.26041 D2 -1.46376 -0.00384 0.00000 -0.07671 -0.07674 -1.54051 D3 3.12266 -0.00031 0.00000 -0.03409 -0.03454 3.08812 D4 0.29639 0.00061 0.00000 -0.00891 -0.00918 0.28720 D5 -0.34665 -0.00231 0.00000 -0.08541 -0.08543 -0.43208 D6 3.11026 -0.00139 0.00000 -0.06022 -0.06007 3.05019 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10416 0.00004 0.00000 -0.00059 0.00027 -2.10389 D9 2.14127 0.00022 0.00000 0.00917 0.01055 2.15182 D10 -2.14127 -0.00022 0.00000 -0.00917 -0.01055 -2.15182 D11 2.03775 -0.00018 0.00000 -0.00977 -0.01028 2.02748 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10416 -0.00004 0.00000 0.00059 -0.00027 2.10389 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03775 0.00018 0.00000 0.00977 0.01028 -2.02748 D16 -1.35744 0.00485 0.00000 0.10344 0.10358 -1.25386 D17 -3.12011 0.00081 0.00000 0.05664 0.05693 -3.06318 D18 0.35071 0.00186 0.00000 0.05760 0.05763 0.40834 D19 1.46912 0.00386 0.00000 0.07771 0.07764 1.54676 D20 -0.29354 -0.00018 0.00000 0.03091 0.03099 -0.26256 D21 -3.10591 0.00087 0.00000 0.03187 0.03169 -3.07422 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10878 -0.00024 0.00000 -0.00119 -0.00216 2.10662 D24 -2.14128 -0.00021 0.00000 -0.00912 -0.00992 -2.15120 D25 2.14128 0.00021 0.00000 0.00912 0.00992 2.15120 D26 -2.03313 -0.00003 0.00000 0.00793 0.00776 -2.02537 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10878 0.00024 0.00000 0.00119 0.00216 -2.10662 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03313 0.00003 0.00000 -0.00793 -0.00776 2.02537 D31 1.35744 -0.00485 0.00000 -0.10344 -0.10358 1.25386 D32 -1.46912 -0.00386 0.00000 -0.07771 -0.07764 -1.54676 D33 -0.35071 -0.00186 0.00000 -0.05760 -0.05763 -0.40834 D34 3.10591 -0.00087 0.00000 -0.03187 -0.03169 3.07422 D35 3.12011 -0.00081 0.00000 -0.05664 -0.05693 3.06318 D36 0.29354 0.00018 0.00000 -0.03091 -0.03099 0.26256 D37 -1.36251 0.00477 0.00000 0.10190 0.10210 -1.26041 D38 0.34665 0.00231 0.00000 0.08541 0.08543 0.43208 D39 -3.12266 0.00031 0.00000 0.03409 0.03454 -3.08812 D40 1.46376 0.00384 0.00000 0.07671 0.07674 1.54051 D41 -3.11026 0.00139 0.00000 0.06022 0.06007 -3.05019 D42 -0.29639 -0.00061 0.00000 0.00891 0.00918 -0.28720 Item Value Threshold Converged? Maximum Force 0.004846 0.000015 NO RMS Force 0.001856 0.000010 NO Maximum Displacement 0.197328 0.000060 NO RMS Displacement 0.061412 0.000040 NO Predicted change in Energy=-4.492614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369320 -2.152546 1.518133 2 6 0 -1.015884 -0.821067 1.704037 3 6 0 -1.178007 0.136472 0.716617 4 6 0 0.529424 -0.536732 -0.745656 5 6 0 1.015525 -1.622009 -0.035696 6 6 0 0.311888 -2.815410 0.078320 7 1 0 -1.186252 -2.891901 2.290785 8 1 0 -0.315467 -0.596757 2.511328 9 1 0 1.800013 -1.430845 0.699596 10 1 0 -0.417885 -3.087047 -0.679457 11 1 0 0.693093 -3.632887 0.681283 12 1 0 -2.126939 -2.413203 0.784205 13 1 0 -0.829542 1.154291 0.856736 14 1 0 -1.908258 -0.010115 -0.074327 15 1 0 -0.206039 -0.681264 -1.532135 16 1 0 1.060893 0.408932 -0.762265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390076 0.000000 3 C 2.432824 1.384978 0.000000 4 C 3.367614 2.910295 2.346650 0.000000 5 C 2.895400 2.791917 2.910295 1.384978 0.000000 6 C 2.310608 2.895399 3.367613 2.432824 1.390076 7 H 1.084966 2.159086 3.413080 4.208365 3.445716 8 H 2.125446 1.092070 2.121930 3.365321 3.051231 9 H 3.351944 3.051231 3.365320 2.121930 1.092070 10 H 2.570588 3.342650 3.594145 2.721375 2.148355 11 H 2.673065 3.445716 4.208365 3.413080 2.159086 12 H 1.086545 2.148355 2.721375 3.594146 3.342650 13 H 3.415256 2.157471 1.084904 2.697036 3.450876 14 H 2.723305 2.148616 1.086437 2.582692 3.338892 15 H 3.580786 3.338893 2.582693 1.086437 2.148616 16 H 4.203251 3.450876 2.697036 1.084904 2.157471 6 7 8 9 10 6 C 0.000000 7 H 2.673065 0.000000 8 H 3.351943 2.464669 0.000000 9 H 2.125446 3.685695 2.907461 0.000000 10 H 1.086545 3.074216 4.048844 3.092549 0.000000 11 H 1.084966 2.582924 3.685695 2.464669 1.839518 12 H 2.570588 1.839518 3.092549 4.048845 2.348881 13 H 4.203251 4.307599 2.463354 3.690824 4.529712 14 H 3.580786 3.797333 3.093015 4.045825 3.472017 15 H 2.723305 4.523544 4.045826 3.093015 2.561197 16 H 3.415256 5.026557 3.690824 2.463354 3.796776 11 12 13 14 15 11 H 0.000000 12 H 3.074217 0.000000 13 H 5.026557 3.796776 0.000000 14 H 4.523544 2.561197 1.840203 0.000000 15 H 3.797333 3.472017 3.076479 2.339486 0.000000 16 H 4.307599 4.529712 2.598166 3.076478 1.840203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.155305 1.216896 0.189578 2 6 0 -1.395959 -0.000763 -0.436284 3 6 0 -1.173324 -1.215861 0.189923 4 6 0 1.173326 -1.215859 0.189923 5 6 0 1.395958 -0.000761 -0.436285 6 6 0 1.155303 1.216898 0.189577 7 1 0 -1.291464 2.153668 -0.340583 8 1 0 -1.453731 -0.000652 -1.526826 9 1 0 1.453731 -0.000650 -1.526826 10 1 0 1.174439 1.280223 1.274107 11 1 0 1.291460 2.153670 -0.340583 12 1 0 -1.174441 1.280221 1.274107 13 1 0 -1.299081 -2.153924 -0.340396 14 1 0 -1.169742 -1.280971 1.274401 15 1 0 1.169744 -1.280969 1.274402 16 1 0 1.299085 -2.153922 -0.340396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4201914 3.4518725 2.2487714 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9889382533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.95D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19627039. 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) = -234.540119452 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0102 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 0.007097700 -0.002726932 -0.003730520 2 6 -0.004786595 0.001621798 0.000220806 3 6 0.005396533 -0.001078102 -0.001649342 4 6 -0.002263079 0.001941919 0.004910485 5 6 0.001158789 -0.000722336 -0.004870924 6 6 -0.004938633 0.002018710 0.006577593 7 1 -0.001853279 0.000460644 0.001328022 8 1 -0.002907023 0.000639740 0.000897857 9 1 0.001252218 -0.001000175 -0.002664175 10 1 0.001183778 -0.000655494 -0.000690376 11 1 0.001505531 -0.000863665 -0.001548517 12 1 -0.000969288 0.000193411 0.001153546 13 1 -0.001825239 0.000756885 0.001389261 14 1 -0.001072028 0.000495002 0.001177604 15 1 0.001337528 -0.000455034 -0.000885990 16 1 0.001683086 -0.000626371 -0.001615329 ------------------------------------------------------------------- Cartesian Forces: Max 0.007097700 RMS 0.002552169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002697974 RMS 0.001229012 Search for a saddle point. Step number 8 out of a maximum of 98 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 --- -0.09662 0.00559 0.01145 0.01514 0.01905 Eigenvalues --- 0.02428 0.03792 0.04939 0.05175 0.05691 Eigenvalues --- 0.05879 0.06050 0.06278 0.06665 0.06875 Eigenvalues --- 0.08072 0.08102 0.08190 0.08199 0.08674 Eigenvalues --- 0.08799 0.09179 0.14729 0.14853 0.15120 Eigenvalues --- 0.15146 0.18729 0.30593 0.34388 0.34396 Eigenvalues --- 0.34396 0.34398 0.34414 0.34416 0.34416 Eigenvalues --- 0.34423 0.34562 0.37878 0.38016 0.39295 Eigenvalues --- 0.39997 0.461751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D35 D17 D36 1 0.61141 -0.56874 -0.14689 0.14689 -0.14352 D20 D4 D42 D3 D39 1 0.14352 0.13952 -0.13952 0.13208 -0.13208 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05169 0.12275 0.00197 -0.09662 2 R2 -0.58079 -0.56874 0.00000 0.00559 3 R3 0.00456 -0.00178 -0.00698 0.01145 4 R4 0.00342 -0.00122 0.00000 0.01514 5 R5 -0.05057 -0.12292 0.00000 0.01905 6 R6 0.00000 0.01753 -0.00126 0.02428 7 R7 0.58569 0.61141 0.00000 0.03792 8 R8 -0.00430 -0.00239 0.00000 0.04939 9 R9 -0.00320 -0.00006 -0.00005 0.05175 10 R10 -0.05057 -0.12292 -0.00180 0.05691 11 R11 -0.00320 -0.00006 0.00000 0.05879 12 R12 -0.00430 -0.00239 0.00000 0.06050 13 R13 0.05169 0.12275 0.00120 0.06278 14 R14 0.00000 0.01753 -0.00129 0.06665 15 R15 0.00342 -0.00122 0.00000 0.06875 16 R16 0.00456 -0.00178 0.00000 0.08072 17 A1 0.10671 0.11058 0.00072 0.08102 18 A2 -0.03217 -0.02351 -0.00030 0.08190 19 A3 -0.00739 -0.02035 0.00000 0.08199 20 A4 0.04069 0.00641 0.00000 0.08674 21 A5 0.00031 0.01740 0.00000 0.08799 22 A6 -0.01558 -0.00640 0.00013 0.09179 23 A7 0.00041 -0.03013 -0.00448 0.14729 24 A8 -0.00804 0.02496 0.00000 0.14853 25 A9 0.00843 0.00263 0.00000 0.15120 26 A10 -0.11229 -0.10180 0.00035 0.15146 27 A11 0.02941 0.01662 0.00000 0.18729 28 A12 0.00360 0.02040 0.00358 0.30593 29 A13 -0.03796 -0.02636 -0.00021 0.34388 30 A14 0.00686 0.01668 0.00000 0.34396 31 A15 0.01381 -0.00026 0.00000 0.34396 32 A16 -0.11229 -0.10180 -0.00012 0.34398 33 A17 0.00686 0.01668 0.00035 0.34414 34 A18 -0.03796 -0.02636 0.00000 0.34416 35 A19 0.00360 0.02040 0.00000 0.34416 36 A20 0.02941 0.01662 0.00046 0.34423 37 A21 0.01381 -0.00026 0.00000 0.34562 38 A22 0.00041 -0.03014 0.00270 0.37878 39 A23 0.00843 0.00263 0.00000 0.38016 40 A24 -0.00804 0.02496 0.00382 0.39295 41 A25 0.10672 0.11058 0.00000 0.39997 42 A26 0.00031 0.01740 -0.00407 0.46175 43 A27 0.04069 0.00641 0.000001000.00000 44 A28 -0.00739 -0.02035 0.000001000.00000 45 A29 -0.03217 -0.02351 0.000001000.00000 46 A30 -0.01558 -0.00640 0.000001000.00000 47 D1 0.06257 0.05856 0.000001000.00000 48 D2 0.05834 0.06600 0.000001000.00000 49 D3 0.17221 0.13208 0.000001000.00000 50 D4 0.16798 0.13952 0.000001000.00000 51 D5 0.00009 -0.02318 0.000001000.00000 52 D6 -0.00413 -0.01573 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00576 0.00335 0.000001000.00000 55 D9 0.00663 0.00669 0.000001000.00000 56 D10 -0.00663 -0.00669 0.000001000.00000 57 D11 -0.01239 -0.00334 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00576 -0.00335 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01239 0.00334 0.000001000.00000 62 D16 0.05176 0.05255 0.000001000.00000 63 D17 0.16310 0.14689 0.000001000.00000 64 D18 -0.00693 0.01539 0.000001000.00000 65 D19 0.05298 0.04918 0.000001000.00000 66 D20 0.16431 0.14352 0.000001000.00000 67 D21 -0.00572 0.01202 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00548 0.01443 0.000001000.00000 70 D24 0.00730 0.01490 0.000001000.00000 71 D25 -0.00730 -0.01490 0.000001000.00000 72 D26 -0.01278 -0.00047 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00548 -0.01443 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01278 0.00047 0.000001000.00000 77 D31 -0.05177 -0.05255 0.000001000.00000 78 D32 -0.05298 -0.04919 0.000001000.00000 79 D33 0.00692 -0.01539 0.000001000.00000 80 D34 0.00571 -0.01202 0.000001000.00000 81 D35 -0.16310 -0.14689 0.000001000.00000 82 D36 -0.16431 -0.14352 0.000001000.00000 83 D37 -0.06256 -0.05855 0.000001000.00000 84 D38 -0.00009 0.02318 0.000001000.00000 85 D39 -0.17221 -0.13208 0.000001000.00000 86 D40 -0.05834 -0.06600 0.000001000.00000 87 D41 0.00414 0.01573 0.000001000.00000 88 D42 -0.16798 -0.13952 0.000001000.00000 RFO step: Lambda0=4.020137038D-05 Lambda=-3.65503017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05097627 RMS(Int)= 0.00208549 Iteration 2 RMS(Cart)= 0.00258913 RMS(Int)= 0.00077758 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00077758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62686 0.00094 0.00000 0.00326 0.00326 2.63012 R2 4.36642 -0.00076 0.00000 -0.16781 -0.16782 4.19859 R3 2.05029 0.00032 0.00000 0.00179 0.00179 2.05208 R4 2.05327 -0.00015 0.00000 -0.00081 -0.00081 2.05246 R5 2.61723 -0.00050 0.00000 0.00604 0.00605 2.62328 R6 2.06371 -0.00107 0.00000 -0.00045 -0.00045 2.06327 R7 4.43453 0.00202 0.00000 -0.18887 -0.18885 4.24567 R8 2.05017 0.00030 0.00000 0.00134 0.00134 2.05151 R9 2.05307 -0.00020 0.00000 -0.00156 -0.00156 2.05151 R10 2.61723 -0.00050 0.00000 0.00604 0.00605 2.62328 R11 2.05307 -0.00020 0.00000 -0.00156 -0.00156 2.05151 R12 2.05017 0.00030 0.00000 0.00134 0.00134 2.05151 R13 2.62686 0.00094 0.00000 0.00326 0.00326 2.63012 R14 2.06371 -0.00107 0.00000 -0.00045 -0.00045 2.06327 R15 2.05327 -0.00015 0.00000 -0.00081 -0.00081 2.05246 R16 2.05029 0.00032 0.00000 0.00179 0.00179 2.05208 A1 1.74480 0.00127 0.00000 0.04926 0.04835 1.79315 A2 2.11132 -0.00062 0.00000 -0.01021 -0.01274 2.09858 A3 2.09140 -0.00019 0.00000 -0.00644 -0.00693 2.08447 A4 1.69662 0.00223 0.00000 0.04528 0.04555 1.74217 A5 1.58841 -0.00105 0.00000 -0.01594 -0.01543 1.57298 A6 2.02106 -0.00010 0.00000 -0.01299 -0.01356 2.00750 A7 2.13782 0.00138 0.00000 -0.00471 -0.00512 2.13269 A8 2.04730 -0.00067 0.00000 -0.00204 -0.00197 2.04533 A9 2.04891 -0.00075 0.00000 0.00033 0.00039 2.04930 A10 1.73225 0.00083 0.00000 0.05326 0.05230 1.78455 A11 2.11641 -0.00054 0.00000 -0.00635 -0.00906 2.10735 A12 2.09953 -0.00030 0.00000 -0.00832 -0.00836 2.09117 A13 1.68697 0.00259 0.00000 0.04665 0.04670 1.73367 A14 1.56750 -0.00093 0.00000 -0.03110 -0.03048 1.53702 A15 2.02250 0.00005 0.00000 -0.00824 -0.00837 2.01413 A16 1.73225 0.00083 0.00000 0.05326 0.05230 1.78455 A17 1.56750 -0.00093 0.00000 -0.03110 -0.03048 1.53702 A18 1.68697 0.00259 0.00000 0.04665 0.04669 1.73367 A19 2.09953 -0.00030 0.00000 -0.00832 -0.00836 2.09117 A20 2.11641 -0.00054 0.00000 -0.00635 -0.00906 2.10735 A21 2.02250 0.00005 0.00000 -0.00824 -0.00837 2.01413 A22 2.13782 0.00138 0.00000 -0.00471 -0.00512 2.13269 A23 2.04891 -0.00075 0.00000 0.00033 0.00039 2.04930 A24 2.04730 -0.00067 0.00000 -0.00204 -0.00197 2.04533 A25 1.74480 0.00127 0.00000 0.04926 0.04835 1.79315 A26 1.58841 -0.00105 0.00000 -0.01594 -0.01543 1.57298 A27 1.69662 0.00223 0.00000 0.04528 0.04555 1.74217 A28 2.09140 -0.00019 0.00000 -0.00644 -0.00693 2.08447 A29 2.11132 -0.00062 0.00000 -0.01021 -0.01274 2.09858 A30 2.02106 -0.00010 0.00000 -0.01299 -0.01356 2.00750 D1 1.26041 -0.00248 0.00000 -0.10034 -0.10042 1.16000 D2 -1.54051 -0.00216 0.00000 -0.07892 -0.07886 -1.61936 D3 3.08812 0.00086 0.00000 -0.01596 -0.01660 3.07153 D4 0.28720 0.00118 0.00000 0.00546 0.00496 0.29217 D5 -0.43208 -0.00195 0.00000 -0.10947 -0.10921 -0.54130 D6 3.05019 -0.00163 0.00000 -0.08806 -0.08766 2.96253 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10389 0.00026 0.00000 0.00389 0.00456 -2.09934 D9 2.15182 0.00034 0.00000 0.01571 0.01716 2.16897 D10 -2.15182 -0.00034 0.00000 -0.01571 -0.01716 -2.16898 D11 2.02748 -0.00008 0.00000 -0.01182 -0.01260 2.01487 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10389 -0.00026 0.00000 -0.00389 -0.00456 2.09934 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02748 0.00008 0.00000 0.01182 0.01260 -2.01487 D16 -1.25386 0.00270 0.00000 0.09808 0.09822 -1.15565 D17 -3.06318 -0.00081 0.00000 0.00818 0.00872 -3.05445 D18 0.40834 0.00203 0.00000 0.09167 0.09147 0.49981 D19 1.54676 0.00239 0.00000 0.07621 0.07617 1.62293 D20 -0.26256 -0.00112 0.00000 -0.01369 -0.01332 -0.27587 D21 -3.07422 0.00173 0.00000 0.06980 0.06943 -3.00479 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10662 -0.00041 0.00000 -0.00934 -0.01022 2.09640 D24 -2.15120 -0.00034 0.00000 -0.01915 -0.02096 -2.17216 D25 2.15120 0.00034 0.00000 0.01915 0.02096 2.17216 D26 -2.02537 -0.00006 0.00000 0.00981 0.01075 -2.01462 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10662 0.00041 0.00000 0.00934 0.01022 -2.09640 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02537 0.00006 0.00000 -0.00981 -0.01075 2.01462 D31 1.25386 -0.00270 0.00000 -0.09808 -0.09821 1.15565 D32 -1.54676 -0.00239 0.00000 -0.07621 -0.07617 -1.62293 D33 -0.40834 -0.00203 0.00000 -0.09167 -0.09147 -0.49981 D34 3.07422 -0.00173 0.00000 -0.06980 -0.06943 3.00479 D35 3.06318 0.00081 0.00000 -0.00818 -0.00873 3.05445 D36 0.26256 0.00112 0.00000 0.01369 0.01332 0.27587 D37 -1.26041 0.00248 0.00000 0.10034 0.10042 -1.16000 D38 0.43208 0.00195 0.00000 0.10947 0.10921 0.54130 D39 -3.08812 -0.00086 0.00000 0.01596 0.01660 -3.07153 D40 1.54051 0.00216 0.00000 0.07892 0.07886 1.61936 D41 -3.05019 0.00163 0.00000 0.08806 0.08765 -2.96253 D42 -0.28720 -0.00118 0.00000 -0.00546 -0.00496 -0.29217 Item Value Threshold Converged? Maximum Force 0.002698 0.000015 NO RMS Force 0.001229 0.000010 NO Maximum Displacement 0.199828 0.000060 NO RMS Displacement 0.050691 0.000040 NO Predicted change in Energy=-2.204293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331518 -2.163281 1.495956 2 6 0 -1.043199 -0.817938 1.705799 3 6 0 -1.135389 0.125195 0.691384 4 6 0 0.499329 -0.519339 -0.708615 5 6 0 1.020036 -1.631428 -0.061190 6 6 0 0.285073 -2.800668 0.111481 7 1 0 -1.186538 -2.884689 2.294556 8 1 0 -0.421211 -0.569627 2.568106 9 1 0 1.869044 -1.472625 0.606694 10 1 0 -0.457224 -3.078989 -0.630932 11 1 0 0.699541 -3.628330 0.679287 12 1 0 -2.077260 -2.440243 0.756494 13 1 0 -0.828230 1.152798 0.859452 14 1 0 -1.839614 -0.023342 -0.121363 15 1 0 -0.258251 -0.646841 -1.475670 16 1 0 1.062656 0.407261 -0.759935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391801 0.000000 3 C 2.433707 1.388178 0.000000 4 C 3.303737 2.880616 2.246714 0.000000 5 C 2.870082 2.835657 2.880616 1.388178 0.000000 6 C 2.221800 2.870082 3.303737 2.433707 1.391801 7 H 1.085915 2.153750 3.410598 4.178046 3.462538 8 H 2.125535 1.091834 2.124832 3.403942 3.180850 9 H 3.392843 3.180850 3.403941 2.124832 1.091834 10 H 2.475190 3.303942 3.532029 2.733649 2.145306 11 H 2.634106 3.462538 4.178045 3.410598 2.153750 12 H 1.086114 2.145306 2.733649 3.532029 3.303942 13 H 3.413915 2.155531 1.085615 2.649017 3.466350 14 H 2.730059 2.145736 1.085613 2.462018 3.281335 15 H 3.504576 3.281335 2.462018 1.085613 2.145735 16 H 4.174781 3.466350 2.649016 1.085615 2.155531 6 7 8 9 10 6 C 0.000000 7 H 2.634105 0.000000 8 H 3.392843 2.453583 0.000000 9 H 2.125535 3.765552 3.147667 0.000000 10 H 1.086114 3.021280 4.065961 3.086040 0.000000 11 H 1.085915 2.592178 3.765552 2.453583 1.832090 12 H 2.475190 1.832090 3.086040 4.065961 2.226537 13 H 4.174781 4.299908 2.460063 3.772535 4.501879 14 H 3.504576 3.801378 3.089262 4.047793 3.392292 15 H 2.730059 4.481549 4.047794 3.089262 2.582347 16 H 3.413915 5.022522 3.772536 2.460063 3.805341 11 12 13 14 15 11 H 0.000000 12 H 3.021280 0.000000 13 H 5.022522 3.805341 0.000000 14 H 4.481549 2.582347 1.835266 0.000000 15 H 3.801378 3.392291 3.002727 2.173386 0.000000 16 H 4.299908 4.501878 2.598786 3.002726 1.835266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.110900 1.216868 0.181312 2 6 0 -1.417829 -0.000492 -0.419471 3 6 0 -1.123357 -1.216807 0.181280 4 6 0 1.123357 -1.216806 0.181280 5 6 0 1.417829 -0.000491 -0.419471 6 6 0 1.110900 1.216868 0.181312 7 1 0 -1.296090 2.148523 -0.344933 8 1 0 -1.573834 0.001777 -1.500099 9 1 0 1.573833 0.001778 -1.500100 10 1 0 1.113268 1.292937 1.264757 11 1 0 1.296089 2.148523 -0.344934 12 1 0 -1.113269 1.292936 1.264757 13 1 0 -1.299393 -2.151383 -0.342303 14 1 0 -1.086693 -1.289274 1.263851 15 1 0 1.086694 -1.289273 1.263851 16 1 0 1.299394 -2.151382 -0.342302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457109 3.5574666 2.2843236 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2642028774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19627039. 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) = -234.542402194 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0101 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 0.003864991 -0.002990808 -0.002126677 2 6 -0.002037083 0.002291720 0.000462504 3 6 0.002758348 -0.000563459 0.000004207 4 6 -0.000393654 0.000679330 0.002703662 5 6 0.001495936 0.000898733 -0.002563238 6 6 -0.003404339 -0.000124686 0.004098888 7 1 -0.001500314 0.000268795 0.000918907 8 1 -0.001172180 0.000369917 -0.000155527 9 1 0.000082357 -0.000124729 -0.001229915 10 1 0.001040704 -0.000574120 -0.001032650 11 1 0.001033698 -0.000730311 -0.001251254 12 1 -0.001237257 0.000324033 0.000918246 13 1 -0.001675015 0.000650552 0.001030996 14 1 -0.002168907 0.000898095 0.001659964 15 1 0.002007711 -0.000748658 -0.001916972 16 1 0.001305004 -0.000524405 -0.001521141 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098888 RMS 0.001654380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004008372 RMS 0.000930593 Search for a saddle point. Step number 9 out of a maximum of 98 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 --- -0.09672 0.00559 0.01098 0.01415 0.01908 Eigenvalues --- 0.02415 0.03886 0.04933 0.05032 0.05824 Eigenvalues --- 0.06209 0.06243 0.06276 0.06399 0.06514 Eigenvalues --- 0.07876 0.08088 0.08234 0.08324 0.08733 Eigenvalues --- 0.09006 0.09659 0.14882 0.15026 0.15036 Eigenvalues --- 0.15624 0.19129 0.30332 0.34388 0.34396 Eigenvalues --- 0.34396 0.34398 0.34414 0.34416 0.34416 Eigenvalues --- 0.34423 0.34562 0.37793 0.37978 0.39193 Eigenvalues --- 0.40013 0.460351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D17 D36 1 0.59429 -0.58845 0.14721 -0.14721 0.14133 D20 D4 D42 D3 D39 1 -0.14133 -0.13712 0.13712 -0.12693 0.12693 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05108 -0.12286 -0.00314 -0.09672 2 R2 -0.58229 0.59429 0.00000 0.00559 3 R3 0.00451 0.00161 -0.00250 0.01098 4 R4 0.00339 0.00128 0.00000 0.01415 5 R5 -0.05044 0.12189 0.00000 0.01908 6 R6 0.00000 -0.01760 -0.00038 0.02415 7 R7 0.58723 -0.58845 0.00000 0.03886 8 R8 -0.00436 0.00228 -0.00028 0.04933 9 R9 -0.00323 0.00022 0.00000 0.05032 10 R10 -0.05043 0.12189 0.00435 0.05824 11 R11 -0.00323 0.00022 0.00000 0.06209 12 R12 -0.00436 0.00228 0.00000 0.06243 13 R13 0.05108 -0.12286 0.00193 0.06276 14 R14 0.00000 -0.01760 0.00066 0.06399 15 R15 0.00339 0.00128 0.00000 0.06514 16 R16 0.00451 0.00161 0.00000 0.07876 17 A1 0.10779 -0.11672 -0.00137 0.08088 18 A2 -0.04047 0.03210 -0.00016 0.08234 19 A3 -0.01033 0.02385 0.00000 0.08324 20 A4 0.04150 -0.01269 0.00000 0.08733 21 A5 -0.00095 -0.01498 0.00150 0.09006 22 A6 -0.01799 0.01121 0.00038 0.09659 23 A7 0.00022 0.02924 0.00211 0.14882 24 A8 -0.00715 -0.02394 0.00000 0.15026 25 A9 0.00750 -0.00174 0.00068 0.15036 26 A10 -0.11167 0.09323 0.00000 0.15624 27 A11 0.03814 -0.02059 0.00000 0.19129 28 A12 0.00567 -0.02139 0.00254 0.30332 29 A13 -0.03972 0.02282 0.00023 0.34388 30 A14 0.00568 -0.01229 0.00000 0.34396 31 A15 0.01561 -0.00095 0.00000 0.34396 32 A16 -0.11167 0.09323 0.00009 0.34398 33 A17 0.00568 -0.01229 0.00029 0.34414 34 A18 -0.03972 0.02282 0.00000 0.34416 35 A19 0.00567 -0.02139 0.00000 0.34416 36 A20 0.03814 -0.02059 0.00044 0.34423 37 A21 0.01561 -0.00095 0.00000 0.34562 38 A22 0.00022 0.02924 0.00166 0.37793 39 A23 0.00750 -0.00174 0.00000 0.37978 40 A24 -0.00714 -0.02394 0.00404 0.39193 41 A25 0.10779 -0.11672 0.00000 0.40013 42 A26 -0.00095 -0.01498 -0.00129 0.46035 43 A27 0.04150 -0.01269 0.000001000.00000 44 A28 -0.01033 0.02385 0.000001000.00000 45 A29 -0.04047 0.03210 0.000001000.00000 46 A30 -0.01798 0.01121 0.000001000.00000 47 D1 0.05946 -0.04398 0.000001000.00000 48 D2 0.05622 -0.05416 0.000001000.00000 49 D3 0.16819 -0.12693 0.000001000.00000 50 D4 0.16495 -0.13712 0.000001000.00000 51 D5 -0.00083 0.03648 0.000001000.00000 52 D6 -0.00407 0.02629 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00357 -0.00502 0.000001000.00000 55 D9 0.01141 -0.01248 0.000001000.00000 56 D10 -0.01141 0.01248 0.000001000.00000 57 D11 -0.01498 0.00746 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00357 0.00502 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01498 -0.00746 0.000001000.00000 62 D16 0.05153 -0.06232 0.000001000.00000 63 D17 0.16276 -0.14721 0.000001000.00000 64 D18 -0.00652 -0.02723 0.000001000.00000 65 D19 0.05190 -0.05644 0.000001000.00000 66 D20 0.16314 -0.14133 0.000001000.00000 67 D21 -0.00614 -0.02135 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00256 -0.01672 0.000001000.00000 70 D24 0.01260 -0.01879 0.000001000.00000 71 D25 -0.01260 0.01879 0.000001000.00000 72 D26 -0.01516 0.00207 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00256 0.01672 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01516 -0.00207 0.000001000.00000 77 D31 -0.05153 0.06232 0.000001000.00000 78 D32 -0.05191 0.05644 0.000001000.00000 79 D33 0.00652 0.02723 0.000001000.00000 80 D34 0.00614 0.02135 0.000001000.00000 81 D35 -0.16276 0.14721 0.000001000.00000 82 D36 -0.16314 0.14133 0.000001000.00000 83 D37 -0.05946 0.04398 0.000001000.00000 84 D38 0.00083 -0.03648 0.000001000.00000 85 D39 -0.16819 0.12693 0.000001000.00000 86 D40 -0.05622 0.05416 0.000001000.00000 87 D41 0.00407 -0.02630 0.000001000.00000 88 D42 -0.16495 0.13712 0.000001000.00000 RFO step: Lambda0=1.019100793D-04 Lambda=-1.06714147D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01476945 RMS(Int)= 0.00048510 Iteration 2 RMS(Cart)= 0.00035996 RMS(Int)= 0.00037336 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00037336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63012 0.00221 0.00000 0.00230 0.00230 2.63242 R2 4.19859 0.00034 0.00000 -0.03063 -0.03061 4.16799 R3 2.05208 0.00030 0.00000 0.00153 0.00153 2.05361 R4 2.05246 0.00014 0.00000 0.00061 0.00061 2.05307 R5 2.62328 -0.00038 0.00000 0.00782 0.00781 2.63109 R6 2.06327 -0.00071 0.00000 -0.00047 -0.00047 2.06279 R7 4.24567 0.00401 0.00000 -0.07765 -0.07768 4.16799 R8 2.05151 0.00030 0.00000 0.00151 0.00151 2.05303 R9 2.05151 0.00004 0.00000 0.00004 0.00004 2.05155 R10 2.62328 -0.00038 0.00000 0.00782 0.00781 2.63109 R11 2.05151 0.00004 0.00000 0.00004 0.00004 2.05155 R12 2.05151 0.00030 0.00000 0.00151 0.00151 2.05303 R13 2.63012 0.00221 0.00000 0.00230 0.00230 2.63242 R14 2.06327 -0.00071 0.00000 -0.00047 -0.00047 2.06279 R15 2.05246 0.00014 0.00000 0.00061 0.00061 2.05307 R16 2.05208 0.00030 0.00000 0.00153 0.00153 2.05361 A1 1.79315 0.00027 0.00000 0.01050 0.01044 1.80359 A2 2.09858 -0.00037 0.00000 -0.00647 -0.00692 2.09166 A3 2.08447 -0.00037 0.00000 -0.00653 -0.00688 2.07759 A4 1.74217 0.00112 0.00000 0.02269 0.02276 1.76493 A5 1.57298 0.00060 0.00000 0.01613 0.01619 1.58917 A6 2.00750 -0.00015 0.00000 -0.00942 -0.00995 1.99756 A7 2.13269 0.00090 0.00000 -0.00215 -0.00222 2.13047 A8 2.04533 -0.00024 0.00000 0.00038 0.00039 2.04572 A9 2.04930 -0.00063 0.00000 -0.00049 -0.00046 2.04884 A10 1.78455 -0.00023 0.00000 0.01922 0.01916 1.80370 A11 2.10735 -0.00039 0.00000 -0.00858 -0.00987 2.09748 A12 2.09117 -0.00055 0.00000 -0.01278 -0.01381 2.07736 A13 1.73367 0.00165 0.00000 0.03609 0.03622 1.76989 A14 1.53702 0.00135 0.00000 0.02663 0.02682 1.56384 A15 2.01413 -0.00014 0.00000 -0.01141 -0.01287 2.00126 A16 1.78455 -0.00023 0.00000 0.01922 0.01916 1.80370 A17 1.53702 0.00135 0.00000 0.02663 0.02682 1.56384 A18 1.73367 0.00165 0.00000 0.03609 0.03622 1.76989 A19 2.09117 -0.00055 0.00000 -0.01278 -0.01381 2.07736 A20 2.10735 -0.00039 0.00000 -0.00858 -0.00987 2.09748 A21 2.01413 -0.00014 0.00000 -0.01141 -0.01287 2.00126 A22 2.13269 0.00090 0.00000 -0.00215 -0.00222 2.13047 A23 2.04930 -0.00063 0.00000 -0.00049 -0.00046 2.04884 A24 2.04533 -0.00024 0.00000 0.00038 0.00039 2.04572 A25 1.79315 0.00027 0.00000 0.01050 0.01043 1.80359 A26 1.57298 0.00060 0.00000 0.01613 0.01619 1.58917 A27 1.74217 0.00112 0.00000 0.02269 0.02276 1.76493 A28 2.08447 -0.00037 0.00000 -0.00653 -0.00688 2.07759 A29 2.09858 -0.00037 0.00000 -0.00647 -0.00692 2.09166 A30 2.00750 -0.00015 0.00000 -0.00942 -0.00995 1.99756 D1 1.16000 -0.00039 0.00000 -0.03195 -0.03197 1.12802 D2 -1.61936 -0.00034 0.00000 -0.02484 -0.02483 -1.64419 D3 3.07153 0.00102 0.00000 0.00064 0.00049 3.07202 D4 0.29217 0.00107 0.00000 0.00776 0.00763 0.29980 D5 -0.54130 -0.00114 0.00000 -0.05541 -0.05530 -0.59659 D6 2.96253 -0.00110 0.00000 -0.04829 -0.04815 2.91438 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09934 0.00019 0.00000 0.00109 0.00116 -2.09817 D9 2.16897 0.00013 0.00000 0.00566 0.00569 2.17467 D10 -2.16898 -0.00013 0.00000 -0.00566 -0.00569 -2.17467 D11 2.01487 0.00006 0.00000 -0.00456 -0.00453 2.01035 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09934 -0.00019 0.00000 -0.00110 -0.00116 2.09817 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01487 -0.00006 0.00000 0.00456 0.00453 -2.01035 D16 -1.15565 0.00063 0.00000 0.02749 0.02756 -1.12808 D17 -3.05445 -0.00110 0.00000 -0.02709 -0.02673 -3.08118 D18 0.49981 0.00194 0.00000 0.06699 0.06666 0.56647 D19 1.62293 0.00066 0.00000 0.02053 0.02057 1.64351 D20 -0.27587 -0.00107 0.00000 -0.03406 -0.03372 -0.30959 D21 -3.00479 0.00198 0.00000 0.06003 0.05967 -2.94513 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09640 -0.00027 0.00000 -0.00530 -0.00547 2.09093 D24 -2.17216 -0.00013 0.00000 -0.01099 -0.01110 -2.18326 D25 2.17216 0.00013 0.00000 0.01099 0.01110 2.18326 D26 -2.01462 -0.00015 0.00000 0.00569 0.00563 -2.00899 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09640 0.00027 0.00000 0.00530 0.00547 -2.09093 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01462 0.00015 0.00000 -0.00569 -0.00563 2.00899 D31 1.15565 -0.00063 0.00000 -0.02749 -0.02756 1.12808 D32 -1.62293 -0.00066 0.00000 -0.02053 -0.02057 -1.64351 D33 -0.49981 -0.00194 0.00000 -0.06699 -0.06666 -0.56647 D34 3.00479 -0.00198 0.00000 -0.06003 -0.05966 2.94513 D35 3.05445 0.00110 0.00000 0.02710 0.02673 3.08118 D36 0.27587 0.00107 0.00000 0.03406 0.03372 0.30959 D37 -1.16000 0.00039 0.00000 0.03195 0.03197 -1.12802 D38 0.54130 0.00114 0.00000 0.05541 0.05530 0.59659 D39 -3.07153 -0.00102 0.00000 -0.00064 -0.00049 -3.07202 D40 1.61936 0.00034 0.00000 0.02484 0.02483 1.64419 D41 -2.96253 0.00110 0.00000 0.04829 0.04815 -2.91438 D42 -0.29217 -0.00107 0.00000 -0.00776 -0.00763 -0.29980 Item Value Threshold Converged? Maximum Force 0.004008 0.000015 NO RMS Force 0.000931 0.000010 NO Maximum Displacement 0.059028 0.000060 NO RMS Displacement 0.014808 0.000040 NO Predicted change in Energy=-4.995549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323913 -2.166056 1.493116 2 6 0 -1.050505 -0.816979 1.706988 3 6 0 -1.116830 0.122323 0.681393 4 6 0 0.487978 -0.510419 -0.692992 5 6 0 1.021944 -1.634102 -0.067891 6 6 0 0.280892 -2.798797 0.118735 7 1 0 -1.198394 -2.878464 2.304094 8 1 0 -0.452447 -0.561778 2.583773 9 1 0 1.888364 -1.484710 0.579063 10 1 0 -0.448836 -3.085701 -0.633280 11 1 0 0.711486 -3.631489 0.668442 12 1 0 -2.082684 -2.441509 0.765974 13 1 0 -0.843079 1.156690 0.869654 14 1 0 -1.842475 -0.016679 -0.114043 15 1 0 -0.248663 -0.645086 -1.479011 16 1 0 1.074405 0.400666 -0.772512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393019 0.000000 3 C 2.436895 1.392312 0.000000 4 C 3.286815 2.867195 2.205607 0.000000 5 C 2.867536 2.848320 2.867195 1.392312 0.000000 6 C 2.205603 2.867536 3.286815 2.436895 1.393019 7 H 1.086722 2.151308 3.412409 4.175406 3.479175 8 H 2.126663 1.091583 2.128015 3.409432 3.217923 9 H 3.408585 3.217923 3.409431 2.128015 1.091583 10 H 2.476503 3.314507 3.530722 2.741033 2.142428 11 H 2.640158 3.479175 4.175406 3.412409 2.151308 12 H 1.086437 2.142428 2.741033 3.530722 3.314507 13 H 3.414754 2.153955 1.086414 2.644395 3.485085 14 H 2.733440 2.140994 1.085634 2.451524 3.289845 15 H 3.507571 3.289846 2.451525 1.085634 2.140994 16 H 4.180079 3.485086 2.644395 1.086414 2.153955 6 7 8 9 10 6 C 0.000000 7 H 2.640157 0.000000 8 H 3.408585 2.449835 0.000000 9 H 2.126663 3.800837 3.217151 0.000000 10 H 1.086437 3.038578 4.088965 3.081470 0.000000 11 H 1.086722 2.624891 3.800837 2.449835 1.827215 12 H 2.476503 1.827215 3.081470 4.088964 2.245519 13 H 4.180080 4.297248 2.458440 3.810803 4.517977 14 H 3.507571 3.801585 3.083428 4.068744 3.410386 15 H 2.733440 4.494647 4.068745 3.083427 2.590740 16 H 3.414754 5.038236 3.810804 2.458440 3.807152 11 12 13 14 15 11 H 0.000000 12 H 3.038578 0.000000 13 H 5.038236 3.807152 0.000000 14 H 4.494648 2.590740 1.828455 0.000000 15 H 3.801585 3.410385 3.019263 2.190495 0.000000 16 H 4.297248 4.517977 2.635342 3.019262 1.828455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.102801 1.218232 0.178706 2 6 0 -1.424160 -0.000408 -0.414714 3 6 0 -1.102804 -1.218664 0.177838 4 6 0 1.102804 -1.218664 0.177839 5 6 0 1.424160 -0.000409 -0.414714 6 6 0 1.102802 1.218231 0.178706 7 1 0 -1.312445 2.146877 -0.345348 8 1 0 -1.608576 0.001560 -1.490604 9 1 0 1.608575 0.001559 -1.490604 10 1 0 1.122760 1.298781 1.261968 11 1 0 1.312446 2.146877 -0.345349 12 1 0 -1.122759 1.298781 1.261969 13 1 0 -1.317671 -2.150361 -0.337980 14 1 0 -1.095247 -1.291813 1.260979 15 1 0 1.095247 -1.291812 1.260979 16 1 0 1.317670 -2.150361 -0.337979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4468936 3.5788791 2.2884821 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3703681377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19627039. 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. DSYEVD-2 returned Info= 6298 IAlg= 4 N= 110 NDim= 110 NE2= 15320256 trying DSYEV. SCF Done: E(RB3LYP) = -234.542992764 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0102 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 0.001114919 -0.000863057 -0.000055789 2 6 -0.001081416 0.000865520 0.000396925 3 6 0.000857816 -0.000316552 0.000525731 4 6 0.000294117 -0.000094267 0.001008528 5 6 0.000784875 0.000129682 -0.001201404 6 6 -0.000476474 -0.000235606 0.001307111 7 1 -0.000589816 0.000203099 0.000428254 8 1 -0.000076557 0.000102232 -0.000482605 9 1 -0.000390421 0.000225976 -0.000213795 10 1 -0.000415180 0.000099165 -0.000053401 11 1 0.000507809 -0.000229671 -0.000511762 12 1 0.000017407 -0.000071392 -0.000423865 13 1 -0.000362492 0.000237733 0.000502342 14 1 -0.001244455 0.000380436 0.000277649 15 1 0.000483776 -0.000300969 -0.001202442 16 1 0.000576092 -0.000132330 -0.000301477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307111 RMS 0.000591512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001745067 RMS 0.000384733 Search for a saddle point. Step number 10 out of a maximum of 98 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 --- -0.09552 0.00560 0.01082 0.01382 0.01909 Eigenvalues --- 0.02419 0.03955 0.04794 0.05126 0.05570 Eigenvalues --- 0.06240 0.06325 0.06361 0.06447 0.06499 Eigenvalues --- 0.07795 0.07940 0.08191 0.08312 0.08732 Eigenvalues --- 0.09127 0.09853 0.14937 0.14994 0.15004 Eigenvalues --- 0.15857 0.19241 0.30204 0.34385 0.34396 Eigenvalues --- 0.34396 0.34398 0.34414 0.34416 0.34416 Eigenvalues --- 0.34422 0.34562 0.37745 0.37962 0.39114 Eigenvalues --- 0.40019 0.459701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D17 D4 1 0.61084 -0.56968 0.14263 -0.14263 -0.13664 D42 D36 D20 D3 D39 1 0.13664 0.13519 -0.13519 -0.12483 0.12483 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05055 -0.12295 -0.00140 -0.09552 2 R2 -0.58581 0.61084 0.00000 0.00560 3 R3 0.00443 0.00146 -0.00077 0.01082 4 R4 0.00330 0.00143 0.00000 0.01382 5 R5 -0.05063 0.12066 0.00000 0.01909 6 R6 0.00000 -0.01790 0.00047 0.02419 7 R7 0.58513 -0.56968 0.00000 0.03955 8 R8 -0.00444 0.00222 -0.00110 0.04794 9 R9 -0.00332 0.00065 0.00000 0.05126 10 R10 -0.05063 0.12066 0.00139 0.05570 11 R11 -0.00332 0.00065 -0.00017 0.06240 12 R12 -0.00444 0.00222 0.00000 0.06325 13 R13 0.05055 -0.12295 0.00000 0.06361 14 R14 0.00000 -0.01790 -0.00028 0.06447 15 R15 0.00330 0.00143 0.00000 0.06499 16 R16 0.00442 0.00146 0.00000 0.07795 17 A1 0.11004 -0.12039 -0.00040 0.07940 18 A2 -0.04421 0.03718 -0.00028 0.08191 19 A3 -0.01285 0.02789 0.00000 0.08312 20 A4 0.04187 -0.01798 0.00000 0.08732 21 A5 -0.00307 -0.01821 0.00018 0.09127 22 A6 -0.02004 0.01613 -0.00023 0.09853 23 A7 -0.00015 0.02991 0.00082 0.14937 24 A8 -0.00694 -0.02390 0.00000 0.14994 25 A9 0.00700 -0.00183 0.00051 0.15004 26 A10 -0.10947 0.08815 0.00000 0.15857 27 A11 0.04422 -0.02281 0.00000 0.19241 28 A12 0.01070 -0.02209 0.00106 0.30204 29 A13 -0.04117 0.01646 0.00096 0.34385 30 A14 0.00229 -0.01535 0.00000 0.34396 31 A15 0.01895 -0.00057 0.00000 0.34396 32 A16 -0.10947 0.08815 -0.00006 0.34398 33 A17 0.00229 -0.01535 0.00004 0.34414 34 A18 -0.04117 0.01646 0.00000 0.34416 35 A19 0.01070 -0.02209 0.00000 0.34416 36 A20 0.04422 -0.02281 0.00002 0.34422 37 A21 0.01895 -0.00057 0.00000 0.34562 38 A22 -0.00015 0.02991 0.00077 0.37745 39 A23 0.00700 -0.00183 0.00000 0.37962 40 A24 -0.00694 -0.02390 0.00147 0.39114 41 A25 0.11004 -0.12039 0.00000 0.40019 42 A26 -0.00307 -0.01821 -0.00097 0.45970 43 A27 0.04187 -0.01798 0.000001000.00000 44 A28 -0.01285 0.02789 0.000001000.00000 45 A29 -0.04421 0.03718 0.000001000.00000 46 A30 -0.02004 0.01613 0.000001000.00000 47 D1 0.05438 -0.03484 0.000001000.00000 48 D2 0.05326 -0.04666 0.000001000.00000 49 D3 0.16349 -0.12483 0.000001000.00000 50 D4 0.16237 -0.13664 0.000001000.00000 51 D5 -0.00365 0.04979 0.000001000.00000 52 D6 -0.00477 0.03797 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00330 -0.00463 0.000001000.00000 55 D9 0.01322 -0.01503 0.000001000.00000 56 D10 -0.01322 0.01503 0.000001000.00000 57 D11 -0.01652 0.01040 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00330 0.00463 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01652 -0.01040 0.000001000.00000 62 D16 0.05542 -0.06946 0.000001000.00000 63 D17 0.16454 -0.14263 0.000001000.00000 64 D18 -0.00301 -0.04256 0.000001000.00000 65 D19 0.05375 -0.06202 0.000001000.00000 66 D20 0.16287 -0.13519 0.000001000.00000 67 D21 -0.00468 -0.03512 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00230 -0.01575 0.000001000.00000 70 D24 0.01403 -0.01827 0.000001000.00000 71 D25 -0.01403 0.01827 0.000001000.00000 72 D26 -0.01633 0.00252 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00230 0.01575 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01633 -0.00252 0.000001000.00000 77 D31 -0.05542 0.06946 0.000001000.00000 78 D32 -0.05375 0.06203 0.000001000.00000 79 D33 0.00301 0.04256 0.000001000.00000 80 D34 0.00468 0.03512 0.000001000.00000 81 D35 -0.16454 0.14263 0.000001000.00000 82 D36 -0.16287 0.13519 0.000001000.00000 83 D37 -0.05438 0.03484 0.000001000.00000 84 D38 0.00365 -0.04979 0.000001000.00000 85 D39 -0.16349 0.12483 0.000001000.00000 86 D40 -0.05326 0.04666 0.000001000.00000 87 D41 0.00477 -0.03797 0.000001000.00000 88 D42 -0.16236 0.13664 0.000001000.00000 RFO step: Lambda0=2.048438745D-05 Lambda=-1.50389561D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00547329 RMS(Int)= 0.00008645 Iteration 2 RMS(Cart)= 0.00006034 RMS(Int)= 0.00006585 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63242 0.00064 0.00000 -0.00005 -0.00004 2.63238 R2 4.16799 0.00013 0.00000 -0.00218 -0.00216 4.16582 R3 2.05361 0.00012 0.00000 0.00066 0.00066 2.05427 R4 2.05307 0.00029 0.00000 0.00120 0.00120 2.05426 R5 2.63109 -0.00032 0.00000 0.00301 0.00301 2.63410 R6 2.06279 -0.00041 0.00000 -0.00104 -0.00104 2.06175 R7 4.16799 0.00175 0.00000 -0.02811 -0.02812 4.13987 R8 2.05303 0.00022 0.00000 0.00105 0.00105 2.05408 R9 2.05155 0.00058 0.00000 0.00221 0.00221 2.05376 R10 2.63109 -0.00032 0.00000 0.00301 0.00301 2.63410 R11 2.05155 0.00058 0.00000 0.00221 0.00221 2.05376 R12 2.05303 0.00022 0.00000 0.00105 0.00105 2.05408 R13 2.63242 0.00064 0.00000 -0.00005 -0.00004 2.63238 R14 2.06279 -0.00041 0.00000 -0.00104 -0.00104 2.06175 R15 2.05307 0.00029 0.00000 0.00120 0.00120 2.05426 R16 2.05361 0.00012 0.00000 0.00066 0.00066 2.05427 A1 1.80359 0.00011 0.00000 0.00269 0.00267 1.80626 A2 2.09166 -0.00022 0.00000 -0.00188 -0.00191 2.08975 A3 2.07759 0.00002 0.00000 -0.00152 -0.00153 2.07606 A4 1.76493 0.00048 0.00000 0.00882 0.00882 1.77375 A5 1.58917 -0.00028 0.00000 -0.00217 -0.00216 1.58701 A6 1.99756 0.00005 0.00000 -0.00144 -0.00145 1.99610 A7 2.13047 0.00050 0.00000 0.00068 0.00065 2.13112 A8 2.04572 -0.00014 0.00000 -0.00103 -0.00104 2.04467 A9 2.04884 -0.00039 0.00000 -0.00314 -0.00315 2.04569 A10 1.80370 -0.00012 0.00000 0.00748 0.00747 1.81117 A11 2.09748 -0.00029 0.00000 -0.00730 -0.00748 2.09000 A12 2.07736 -0.00015 0.00000 -0.00467 -0.00489 2.07247 A13 1.76989 0.00059 0.00000 0.01226 0.01232 1.78221 A14 1.56384 0.00058 0.00000 0.01592 0.01594 1.57978 A15 2.00126 -0.00004 0.00000 -0.00514 -0.00543 1.99583 A16 1.80370 -0.00012 0.00000 0.00748 0.00747 1.81117 A17 1.56384 0.00058 0.00000 0.01592 0.01594 1.57978 A18 1.76989 0.00059 0.00000 0.01226 0.01232 1.78221 A19 2.07736 -0.00015 0.00000 -0.00467 -0.00489 2.07247 A20 2.09748 -0.00029 0.00000 -0.00730 -0.00748 2.09000 A21 2.00126 -0.00004 0.00000 -0.00514 -0.00543 1.99583 A22 2.13047 0.00050 0.00000 0.00068 0.00065 2.13112 A23 2.04884 -0.00039 0.00000 -0.00314 -0.00315 2.04569 A24 2.04572 -0.00014 0.00000 -0.00103 -0.00104 2.04467 A25 1.80359 0.00011 0.00000 0.00269 0.00267 1.80626 A26 1.58917 -0.00028 0.00000 -0.00217 -0.00216 1.58701 A27 1.76493 0.00048 0.00000 0.00882 0.00882 1.77375 A28 2.07759 0.00002 0.00000 -0.00152 -0.00153 2.07606 A29 2.09166 -0.00022 0.00000 -0.00188 -0.00191 2.08975 A30 1.99756 0.00005 0.00000 -0.00144 -0.00145 1.99610 D1 1.12802 -0.00021 0.00000 -0.01231 -0.01231 1.11571 D2 -1.64419 -0.00001 0.00000 -0.00098 -0.00097 -1.64516 D3 3.07202 0.00036 0.00000 -0.00029 -0.00031 3.07171 D4 0.29980 0.00055 0.00000 0.01104 0.01104 0.31084 D5 -0.59659 0.00005 0.00000 -0.01084 -0.01084 -0.60744 D6 2.91438 0.00025 0.00000 0.00049 0.00050 2.91488 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09817 0.00004 0.00000 0.00177 0.00178 -2.09639 D9 2.17467 0.00000 0.00000 0.00275 0.00277 2.17743 D10 -2.17467 0.00000 0.00000 -0.00275 -0.00277 -2.17743 D11 2.01035 0.00004 0.00000 -0.00098 -0.00099 2.00936 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09817 -0.00004 0.00000 -0.00177 -0.00178 2.09639 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01035 -0.00004 0.00000 0.00098 0.00099 -2.00936 D16 -1.12808 0.00032 0.00000 0.00991 0.00993 -1.11815 D17 -3.08118 -0.00019 0.00000 -0.00732 -0.00724 -3.08842 D18 0.56647 0.00089 0.00000 0.03174 0.03167 0.59814 D19 1.64351 0.00018 0.00000 -0.00101 -0.00100 1.64251 D20 -0.30959 -0.00033 0.00000 -0.01824 -0.01817 -0.32776 D21 -2.94513 0.00075 0.00000 0.02081 0.02074 -2.92438 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09093 -0.00001 0.00000 0.00040 0.00040 2.09133 D24 -2.18326 0.00012 0.00000 -0.00030 -0.00028 -2.18354 D25 2.18326 -0.00012 0.00000 0.00030 0.00028 2.18354 D26 -2.00899 -0.00013 0.00000 0.00071 0.00068 -2.00831 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09093 0.00001 0.00000 -0.00040 -0.00040 -2.09133 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00899 0.00013 0.00000 -0.00071 -0.00068 2.00831 D31 1.12808 -0.00032 0.00000 -0.00992 -0.00993 1.11816 D32 -1.64351 -0.00018 0.00000 0.00101 0.00100 -1.64251 D33 -0.56647 -0.00089 0.00000 -0.03174 -0.03167 -0.59814 D34 2.94513 -0.00075 0.00000 -0.02081 -0.02074 2.92438 D35 3.08118 0.00019 0.00000 0.00732 0.00724 3.08842 D36 0.30959 0.00033 0.00000 0.01824 0.01817 0.32776 D37 -1.12802 0.00021 0.00000 0.01231 0.01231 -1.11571 D38 0.59659 -0.00005 0.00000 0.01084 0.01084 0.60744 D39 -3.07202 -0.00036 0.00000 0.00029 0.00031 -3.07171 D40 1.64419 0.00001 0.00000 0.00098 0.00097 1.64516 D41 -2.91438 -0.00025 0.00000 -0.00049 -0.00050 -2.91488 D42 -0.29980 -0.00055 0.00000 -0.01104 -0.01104 -0.31084 Item Value Threshold Converged? Maximum Force 0.001745 0.000015 NO RMS Force 0.000385 0.000010 NO Maximum Displacement 0.014206 0.000060 NO RMS Displacement 0.005483 0.000040 NO Predicted change in Energy=-6.513453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322580 -2.167040 1.494207 2 6 0 -1.054574 -0.816734 1.707009 3 6 0 -1.110770 0.120940 0.677166 4 6 0 0.483211 -0.507533 -0.687946 5 6 0 1.022305 -1.635604 -0.071664 6 6 0 0.281393 -2.799452 0.120539 7 1 0 -1.204111 -2.875368 2.310273 8 1 0 -0.458339 -0.559630 2.583793 9 1 0 1.889626 -1.485382 0.572957 10 1 0 -0.450545 -3.087213 -0.629916 11 1 0 0.718717 -3.633498 0.663532 12 1 0 -2.080165 -2.444689 0.765717 13 1 0 -0.846146 1.156386 0.875496 14 1 0 -1.849360 -0.010120 -0.109251 15 1 0 -0.241175 -0.644194 -1.486528 16 1 0 1.079755 0.397044 -0.773879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392996 0.000000 3 C 2.438703 1.393904 0.000000 4 C 3.282779 2.862901 2.190727 0.000000 5 C 2.869297 2.854410 2.862901 1.393904 0.000000 6 C 2.204459 2.869297 3.282779 2.438703 1.392996 7 H 1.087073 2.150410 3.413739 4.176484 3.488204 8 H 2.125530 1.091031 2.126986 3.404925 3.225133 9 H 3.410517 3.225133 3.404924 2.126986 1.091031 10 H 2.473675 3.313782 3.526558 2.744088 2.141985 11 H 2.647153 3.488204 4.176484 3.413739 2.150410 12 H 1.087070 2.141985 2.744088 3.526557 3.313781 13 H 3.413935 2.151293 1.086972 2.642000 3.490476 14 H 2.738773 2.140353 1.086804 2.454220 3.300010 15 H 3.517567 3.300011 2.454220 1.086805 2.140353 16 H 4.182099 3.490477 2.642000 1.086972 2.151293 6 7 8 9 10 6 C 0.000000 7 H 2.647153 0.000000 8 H 3.410518 2.448190 0.000000 9 H 2.125530 3.810713 3.226983 0.000000 10 H 1.087070 3.042606 4.088602 3.080449 0.000000 11 H 1.087073 2.642685 3.810713 2.448190 1.827186 12 H 2.473674 1.827186 3.080449 4.088602 2.239708 13 H 4.182099 4.294388 2.452220 3.815090 4.520055 14 H 3.517568 3.805271 3.080485 4.076987 3.419982 15 H 2.738773 4.507891 4.076988 3.080485 2.597299 16 H 3.413935 5.043482 3.815091 2.452220 3.808227 11 12 13 14 15 11 H 0.000000 12 H 3.042606 0.000000 13 H 5.043482 3.808227 0.000000 14 H 4.507891 2.597299 1.826719 0.000000 15 H 3.805271 3.419981 3.031045 2.210249 0.000000 16 H 4.294388 4.520054 2.646910 3.031044 1.826719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.102229 1.219232 0.177328 2 6 0 -1.427205 -0.000368 -0.412080 3 6 0 -1.095364 -1.219461 0.176702 4 6 0 1.095363 -1.219461 0.176702 5 6 0 1.427205 -0.000369 -0.412080 6 6 0 1.102230 1.219232 0.177328 7 1 0 -1.321342 2.146422 -0.346156 8 1 0 -1.613492 0.000134 -1.487089 9 1 0 1.613491 0.000133 -1.487090 10 1 0 1.119855 1.301125 1.261166 11 1 0 1.321343 2.146421 -0.346157 12 1 0 -1.119854 1.301125 1.261166 13 1 0 -1.323455 -2.147961 -0.340376 14 1 0 -1.105125 -1.296132 1.260754 15 1 0 1.105125 -1.296132 1.260755 16 1 0 1.323454 -2.147962 -0.340376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4461238 3.5831772 2.2880522 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3606159907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543075949 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0102 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 -0.000384403 0.000237342 0.000591111 2 6 -0.000115066 -0.000631368 0.000227916 3 6 -0.000003704 0.000182200 -0.000466105 4 6 -0.000346376 0.000317318 -0.000172606 5 6 -0.000050125 -0.000656973 0.000172298 6 6 0.000657701 -0.000173526 -0.000301354 7 1 -0.000236611 0.000139718 0.000110224 8 1 0.000108736 0.000071836 -0.000020943 9 1 0.000004610 0.000112889 0.000068233 10 1 -0.000325531 0.000239668 0.000351735 11 1 0.000172193 -0.000021465 -0.000239882 12 1 0.000438150 -0.000061433 -0.000302291 13 1 0.000061790 0.000024079 0.000078262 14 1 -0.000292299 0.000204557 0.000144421 15 1 0.000233544 -0.000002768 -0.000305919 16 1 0.000077392 0.000017926 0.000064901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657701 RMS 0.000275276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498098 RMS 0.000160572 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09672 0.00560 0.01188 0.01371 0.01917 Eigenvalues --- 0.02393 0.03975 0.04444 0.05153 0.05620 Eigenvalues --- 0.06205 0.06308 0.06403 0.06476 0.06557 Eigenvalues --- 0.07772 0.07879 0.08172 0.08312 0.08737 Eigenvalues --- 0.09190 0.09917 0.14917 0.14946 0.14970 Eigenvalues --- 0.15935 0.19294 0.30113 0.34382 0.34396 Eigenvalues --- 0.34396 0.34399 0.34414 0.34416 0.34416 Eigenvalues --- 0.34423 0.34562 0.37693 0.37964 0.39142 Eigenvalues --- 0.40029 0.459471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D17 D36 1 0.60899 -0.57646 0.14185 -0.14185 0.13766 D20 D4 D42 R13 R1 1 -0.13766 -0.12990 0.12990 -0.12357 -0.12357 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05033 -0.12357 0.00031 -0.09672 2 R2 -0.58756 0.60899 0.00000 0.00560 3 R3 0.00440 0.00137 -0.00032 0.01188 4 R4 0.00327 0.00111 0.00000 0.01371 5 R5 -0.05069 0.12347 0.00000 0.01917 6 R6 -0.00001 -0.01729 -0.00015 0.02393 7 R7 0.58404 -0.57646 0.00000 0.03975 8 R8 -0.00447 0.00266 0.00086 0.04444 9 R9 -0.00336 0.00131 0.00000 0.05153 10 R10 -0.05069 0.12347 0.00006 0.05620 11 R11 -0.00336 0.00131 -0.00005 0.06205 12 R12 -0.00447 0.00266 0.00000 0.06308 13 R13 0.05033 -0.12357 0.00000 0.06403 14 R14 -0.00001 -0.01729 -0.00024 0.06476 15 R15 0.00327 0.00111 0.00000 0.06557 16 R16 0.00439 0.00137 0.00000 0.07772 17 A1 0.11109 -0.11904 0.00000 0.07879 18 A2 -0.04539 0.03687 -0.00016 0.08172 19 A3 -0.01298 0.02827 0.00000 0.08312 20 A4 0.04201 -0.01295 0.00000 0.08737 21 A5 -0.00409 -0.02217 -0.00010 0.09190 22 A6 -0.02038 0.01634 -0.00039 0.09917 23 A7 -0.00026 0.03053 0.00025 0.14917 24 A8 -0.00679 -0.02415 0.00000 0.14946 25 A9 0.00665 -0.00308 0.00019 0.14970 26 A10 -0.10851 0.08982 0.00000 0.15935 27 A11 0.04635 -0.02713 0.00000 0.19294 28 A12 0.01308 -0.02443 0.00062 0.30113 29 A13 -0.04202 0.01998 0.00009 0.34382 30 A14 0.00115 -0.00769 0.00000 0.34396 31 A15 0.02050 -0.00388 0.00000 0.34396 32 A16 -0.10851 0.08982 -0.00013 0.34399 33 A17 0.00115 -0.00769 0.00007 0.34414 34 A18 -0.04202 0.01998 0.00000 0.34416 35 A19 0.01308 -0.02443 0.00000 0.34416 36 A20 0.04635 -0.02713 -0.00008 0.34423 37 A21 0.02050 -0.00388 0.00000 0.34562 38 A22 -0.00026 0.03053 0.00067 0.37693 39 A23 0.00665 -0.00308 0.00000 0.37964 40 A24 -0.00679 -0.02415 -0.00029 0.39142 41 A25 0.11109 -0.11904 0.00000 0.40029 42 A26 -0.00409 -0.02217 -0.00004 0.45947 43 A27 0.04201 -0.01296 0.000001000.00000 44 A28 -0.01298 0.02827 0.000001000.00000 45 A29 -0.04539 0.03687 0.000001000.00000 46 A30 -0.02038 0.01634 0.000001000.00000 47 D1 0.05196 -0.03831 0.000001000.00000 48 D2 0.05181 -0.04682 0.000001000.00000 49 D3 0.16156 -0.12139 0.000001000.00000 50 D4 0.16141 -0.12990 0.000001000.00000 51 D5 -0.00519 0.04979 0.000001000.00000 52 D6 -0.00534 0.04129 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00287 -0.00425 0.000001000.00000 55 D9 0.01422 -0.01436 0.000001000.00000 56 D10 -0.01422 0.01436 0.000001000.00000 57 D11 -0.01709 0.01010 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00287 0.00425 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01709 -0.01010 0.000001000.00000 62 D16 0.05722 -0.06545 0.000001000.00000 63 D17 0.16513 -0.14185 0.000001000.00000 64 D18 -0.00118 -0.02958 0.000001000.00000 65 D19 0.05460 -0.06127 0.000001000.00000 66 D20 0.16251 -0.13766 0.000001000.00000 67 D21 -0.00379 -0.02539 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00243 -0.01408 0.000001000.00000 70 D24 0.01430 -0.01772 0.000001000.00000 71 D25 -0.01430 0.01772 0.000001000.00000 72 D26 -0.01673 0.00364 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00243 0.01408 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01673 -0.00364 0.000001000.00000 77 D31 -0.05722 0.06545 0.000001000.00000 78 D32 -0.05460 0.06127 0.000001000.00000 79 D33 0.00117 0.02958 0.000001000.00000 80 D34 0.00379 0.02539 0.000001000.00000 81 D35 -0.16513 0.14185 0.000001000.00000 82 D36 -0.16252 0.13766 0.000001000.00000 83 D37 -0.05196 0.03831 0.000001000.00000 84 D38 0.00520 -0.04979 0.000001000.00000 85 D39 -0.16156 0.12139 0.000001000.00000 86 D40 -0.05181 0.04681 0.000001000.00000 87 D41 0.00534 -0.04129 0.000001000.00000 88 D42 -0.16141 0.12990 0.000001000.00000 RFO step: Lambda0=1.023704550D-06 Lambda=-3.25214221D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00343025 RMS(Int)= 0.00001413 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63238 -0.00023 0.00000 -0.00005 -0.00005 2.63233 R2 4.16582 0.00045 0.00000 -0.00360 -0.00360 4.16223 R3 2.05427 -0.00003 0.00000 -0.00007 -0.00007 2.05420 R4 2.05426 -0.00009 0.00000 -0.00025 -0.00025 2.05402 R5 2.63410 0.00050 0.00000 0.00154 0.00154 2.63564 R6 2.06175 0.00006 0.00000 0.00053 0.00053 2.06228 R7 4.13987 0.00014 0.00000 -0.00517 -0.00517 4.13471 R8 2.05408 0.00005 0.00000 0.00029 0.00029 2.05437 R9 2.05376 0.00007 0.00000 0.00042 0.00042 2.05418 R10 2.63410 0.00050 0.00000 0.00154 0.00154 2.63564 R11 2.05376 0.00007 0.00000 0.00042 0.00042 2.05418 R12 2.05408 0.00005 0.00000 0.00029 0.00029 2.05437 R13 2.63238 -0.00023 0.00000 -0.00005 -0.00005 2.63233 R14 2.06175 0.00006 0.00000 0.00053 0.00053 2.06228 R15 2.05426 -0.00009 0.00000 -0.00025 -0.00025 2.05402 R16 2.05427 -0.00003 0.00000 -0.00007 -0.00007 2.05420 A1 1.80626 -0.00003 0.00000 0.00130 0.00130 1.80756 A2 2.08975 -0.00008 0.00000 -0.00028 -0.00029 2.08946 A3 2.07606 0.00010 0.00000 -0.00043 -0.00043 2.07563 A4 1.77375 0.00022 0.00000 0.00520 0.00519 1.77894 A5 1.58701 -0.00032 0.00000 -0.00524 -0.00524 1.58177 A6 1.99610 0.00005 0.00000 -0.00011 -0.00010 1.99601 A7 2.13112 0.00022 0.00000 0.00048 0.00048 2.13160 A8 2.04467 -0.00010 0.00000 -0.00012 -0.00012 2.04456 A9 2.04569 -0.00011 0.00000 -0.00138 -0.00138 2.04432 A10 1.81117 -0.00004 0.00000 0.00146 0.00146 1.81263 A11 2.09000 -0.00008 0.00000 -0.00326 -0.00327 2.08673 A12 2.07247 0.00001 0.00000 0.00028 0.00026 2.07273 A13 1.78221 0.00006 0.00000 0.00095 0.00095 1.78316 A14 1.57978 0.00018 0.00000 0.00769 0.00769 1.58747 A15 1.99583 -0.00003 0.00000 -0.00204 -0.00206 1.99377 A16 1.81117 -0.00004 0.00000 0.00146 0.00146 1.81263 A17 1.57978 0.00018 0.00000 0.00769 0.00769 1.58747 A18 1.78221 0.00006 0.00000 0.00095 0.00095 1.78316 A19 2.07247 0.00001 0.00000 0.00028 0.00026 2.07273 A20 2.09000 -0.00008 0.00000 -0.00326 -0.00327 2.08673 A21 1.99583 -0.00003 0.00000 -0.00204 -0.00206 1.99377 A22 2.13112 0.00022 0.00000 0.00048 0.00048 2.13160 A23 2.04569 -0.00011 0.00000 -0.00138 -0.00138 2.04432 A24 2.04467 -0.00010 0.00000 -0.00012 -0.00012 2.04456 A25 1.80626 -0.00003 0.00000 0.00130 0.00130 1.80756 A26 1.58701 -0.00032 0.00000 -0.00524 -0.00524 1.58177 A27 1.77375 0.00022 0.00000 0.00520 0.00519 1.77894 A28 2.07606 0.00010 0.00000 -0.00043 -0.00043 2.07563 A29 2.08975 -0.00008 0.00000 -0.00028 -0.00029 2.08946 A30 1.99610 0.00005 0.00000 -0.00011 -0.00010 1.99601 D1 1.11571 -0.00005 0.00000 -0.00325 -0.00325 1.11246 D2 -1.64516 -0.00004 0.00000 0.00003 0.00003 -1.64513 D3 3.07171 0.00016 0.00000 0.00404 0.00404 3.07575 D4 0.31084 0.00017 0.00000 0.00732 0.00732 0.31816 D5 -0.60744 0.00032 0.00000 0.00234 0.00234 -0.60509 D6 2.91488 0.00033 0.00000 0.00563 0.00563 2.92050 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09639 0.00000 0.00000 0.00175 0.00175 -2.09465 D9 2.17743 0.00000 0.00000 0.00249 0.00250 2.17993 D10 -2.17743 0.00000 0.00000 -0.00249 -0.00250 -2.17993 D11 2.00936 0.00000 0.00000 -0.00075 -0.00075 2.00860 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09639 0.00000 0.00000 -0.00175 -0.00175 2.09465 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00936 0.00000 0.00000 0.00075 0.00075 -2.00860 D16 -1.11815 0.00005 0.00000 0.00318 0.00318 -1.11497 D17 -3.08842 0.00005 0.00000 0.00259 0.00259 -3.08583 D18 0.59814 0.00025 0.00000 0.01327 0.01326 0.61140 D19 1.64251 0.00005 0.00000 0.00016 0.00016 1.64266 D20 -0.32776 0.00004 0.00000 -0.00044 -0.00043 -0.32819 D21 -2.92438 0.00025 0.00000 0.01024 0.01024 -2.91415 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09133 0.00006 0.00000 0.00273 0.00274 2.09407 D24 -2.18354 0.00008 0.00000 0.00259 0.00259 -2.18095 D25 2.18354 -0.00008 0.00000 -0.00259 -0.00259 2.18095 D26 -2.00831 -0.00002 0.00000 0.00014 0.00014 -2.00817 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09133 -0.00006 0.00000 -0.00273 -0.00274 -2.09407 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00831 0.00002 0.00000 -0.00014 -0.00014 2.00817 D31 1.11816 -0.00005 0.00000 -0.00318 -0.00318 1.11498 D32 -1.64251 -0.00005 0.00000 -0.00016 -0.00016 -1.64266 D33 -0.59814 -0.00025 0.00000 -0.01327 -0.01326 -0.61140 D34 2.92438 -0.00025 0.00000 -0.01024 -0.01024 2.91415 D35 3.08842 -0.00005 0.00000 -0.00259 -0.00259 3.08583 D36 0.32776 -0.00004 0.00000 0.00044 0.00043 0.32819 D37 -1.11571 0.00005 0.00000 0.00325 0.00325 -1.11246 D38 0.60744 -0.00032 0.00000 -0.00234 -0.00234 0.60509 D39 -3.07171 -0.00016 0.00000 -0.00404 -0.00404 -3.07575 D40 1.64516 0.00004 0.00000 -0.00003 -0.00003 1.64513 D41 -2.91488 -0.00033 0.00000 -0.00563 -0.00563 -2.92050 D42 -0.31084 -0.00017 0.00000 -0.00732 -0.00732 -0.31816 Item Value Threshold Converged? Maximum Force 0.000498 0.000015 NO RMS Force 0.000161 0.000010 NO Maximum Displacement 0.011415 0.000060 NO RMS Displacement 0.003429 0.000040 NO Predicted change in Energy=-1.578445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321164 -2.168042 1.494795 2 6 0 -1.055949 -0.817096 1.706855 3 6 0 -1.110448 0.120358 0.675615 4 6 0 0.481543 -0.507330 -0.687792 5 6 0 1.022095 -1.636425 -0.072816 6 6 0 0.281424 -2.799908 0.122313 7 1 0 -1.207541 -2.874442 2.313169 8 1 0 -0.459901 -0.558357 2.583637 9 1 0 1.890107 -1.484915 0.571051 10 1 0 -0.454621 -3.086003 -0.624562 11 1 0 0.721932 -3.635192 0.660737 12 1 0 -2.074565 -2.447294 0.762784 13 1 0 -0.844960 1.155171 0.876919 14 1 0 -1.854769 -0.005272 -0.106579 15 1 0 -0.236410 -0.643357 -1.492569 16 1 0 1.080469 0.396015 -0.772051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392969 0.000000 3 C 2.439720 1.394721 0.000000 4 C 3.281982 2.862547 2.187992 0.000000 5 C 2.868951 2.856010 2.862546 1.394721 0.000000 6 C 2.202555 2.868951 3.281982 2.439720 1.392969 7 H 1.087036 2.150179 3.414651 4.178756 3.492405 8 H 2.125661 1.091314 2.127066 3.404581 3.227271 9 H 3.410605 3.227271 3.404580 2.127066 1.091314 10 H 2.466825 3.308329 3.521551 2.744077 2.141586 11 H 2.649986 3.492404 4.178755 3.414651 2.150179 12 H 1.086938 2.141586 2.744077 3.521551 3.308328 13 H 3.413544 2.150150 1.087126 2.640425 3.490114 14 H 2.743485 2.141428 1.087026 2.459314 3.307286 15 H 3.525011 3.307286 2.459314 1.087026 2.141428 16 H 4.181007 3.490114 2.640424 1.087126 2.150150 6 7 8 9 10 6 C 0.000000 7 H 2.649986 0.000000 8 H 3.410606 2.448748 0.000000 9 H 2.125661 3.815913 3.229791 0.000000 10 H 1.086938 3.040052 4.084307 3.080702 0.000000 11 H 1.087036 2.651819 3.815913 2.448748 1.826987 12 H 2.466824 1.826987 3.080702 4.084307 2.226409 13 H 4.181007 4.293257 2.448945 3.813686 4.516012 14 H 3.525011 3.808703 3.080393 4.083212 3.423393 15 H 2.743484 4.517132 4.083212 3.080393 2.601456 16 H 3.413544 5.044746 3.813687 2.448945 3.808242 11 12 13 14 15 11 H 0.000000 12 H 3.040052 0.000000 13 H 5.044746 3.808241 0.000000 14 H 4.517132 2.601456 1.825817 0.000000 15 H 3.808703 3.423393 3.036364 2.224231 0.000000 16 H 4.293257 4.516012 2.646261 3.036364 1.825817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.101277 1.219814 0.176812 2 6 0 -1.428005 0.000020 -0.411164 3 6 0 -1.093996 -1.219895 0.176620 4 6 0 1.093996 -1.219895 0.176620 5 6 0 1.428005 0.000020 -0.411164 6 6 0 1.101278 1.219814 0.176812 7 1 0 -1.325909 2.146745 -0.344711 8 1 0 -1.614896 -0.000229 -1.486356 9 1 0 1.614895 -0.000230 -1.486356 10 1 0 1.113205 1.300910 1.260654 11 1 0 1.325910 2.146745 -0.344711 12 1 0 -1.113204 1.300910 1.260655 13 1 0 -1.323131 -2.146511 -0.343691 14 1 0 -1.112116 -1.300546 1.260498 15 1 0 1.112116 -1.300546 1.260498 16 1 0 1.323130 -2.146511 -0.343691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444485 3.5847816 2.2876648 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3455214381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000179 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543092915 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0102 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 -0.000775400 0.000723931 0.000792521 2 6 0.000206454 -0.000806888 0.000134936 3 6 0.000060154 0.000250095 -0.000445125 4 6 -0.000302762 0.000393188 -0.000134307 5 6 -0.000226626 -0.000636134 0.000505840 6 6 0.001066474 -0.000002271 -0.000784884 7 1 -0.000021189 0.000029320 0.000046132 8 1 -0.000021907 -0.000042004 -0.000108155 9 1 -0.000114320 -0.000005569 -0.000029013 10 1 -0.000178578 0.000125155 0.000162452 11 1 0.000055318 -0.000000847 -0.000019391 12 1 0.000210057 -0.000028076 -0.000170383 13 1 0.000077050 0.000005350 -0.000018959 14 1 0.000046120 -0.000045521 -0.000043716 15 1 -0.000061361 -0.000003140 0.000048332 16 1 -0.000019485 0.000043411 0.000063717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066474 RMS 0.000343594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731783 RMS 0.000147699 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10253 0.00560 0.01368 0.01919 0.01953 Eigenvalues --- 0.02401 0.03525 0.03978 0.05159 0.05911 Eigenvalues --- 0.06195 0.06301 0.06414 0.06471 0.06572 Eigenvalues --- 0.07764 0.07862 0.08162 0.08313 0.08740 Eigenvalues --- 0.09202 0.09856 0.14899 0.14933 0.14965 Eigenvalues --- 0.15956 0.19312 0.30044 0.34377 0.34396 Eigenvalues --- 0.34396 0.34398 0.34413 0.34416 0.34416 Eigenvalues --- 0.34422 0.34562 0.37586 0.37966 0.39171 Eigenvalues --- 0.40031 0.459401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D20 D36 R5 1 0.62289 -0.56906 0.14417 -0.14417 -0.13128 R10 R13 R1 D35 D17 1 -0.13128 0.12511 0.12511 -0.12389 0.12389 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05033 0.12511 -0.00100 -0.10253 2 R2 -0.58750 -0.56906 0.00000 0.00560 3 R3 0.00440 -0.00182 0.00000 0.01368 4 R4 0.00328 -0.00059 0.00000 0.01919 5 R5 -0.05063 -0.13128 -0.00017 0.01953 6 R6 0.00000 0.01646 -0.00002 0.02401 7 R7 0.58434 0.62289 0.00034 0.03525 8 R8 -0.00447 -0.00444 0.00000 0.03978 9 R9 -0.00335 -0.00363 0.00000 0.05159 10 R10 -0.05063 -0.13128 -0.00031 0.05911 11 R11 -0.00335 -0.00363 0.00000 0.06195 12 R12 -0.00447 -0.00444 0.00000 0.06301 13 R13 0.05033 0.12511 0.00000 0.06414 14 R14 0.00000 0.01646 0.00008 0.06471 15 R15 0.00328 -0.00059 0.00000 0.06572 16 R16 0.00440 -0.00182 0.00000 0.07764 17 A1 0.11094 0.10639 0.00003 0.07862 18 A2 -0.04591 -0.03434 0.00002 0.08162 19 A3 -0.01274 -0.02212 0.00000 0.08313 20 A4 0.04203 -0.02413 0.00000 0.08740 21 A5 -0.00392 0.05088 -0.00008 0.09202 22 A6 -0.02035 -0.01317 -0.00028 0.09856 23 A7 -0.00018 -0.03145 0.00004 0.14899 24 A8 -0.00672 0.02450 0.00000 0.14933 25 A9 0.00654 0.01187 0.00000 0.14965 26 A10 -0.10868 -0.10276 0.00000 0.15956 27 A11 0.04669 0.04896 0.00000 0.19312 28 A12 0.01391 0.02561 0.00012 0.30044 29 A13 -0.04240 -0.02967 0.00004 0.34377 30 A14 0.00148 -0.04213 0.00000 0.34396 31 A15 0.02096 0.01903 0.00000 0.34396 32 A16 -0.10868 -0.10276 -0.00003 0.34398 33 A17 0.00148 -0.04213 0.00003 0.34413 34 A18 -0.04240 -0.02967 0.00000 0.34416 35 A19 0.01391 0.02562 0.00000 0.34416 36 A20 0.04669 0.04896 0.00001 0.34422 37 A21 0.02096 0.01903 0.00000 0.34562 38 A22 -0.00018 -0.03145 0.00053 0.37586 39 A23 0.00654 0.01187 0.00000 0.37966 40 A24 -0.00672 0.02450 -0.00049 0.39171 41 A25 0.11094 0.10639 0.00000 0.40031 42 A26 -0.00392 0.05088 -0.00021 0.45940 43 A27 0.04203 -0.02413 0.000001000.00000 44 A28 -0.01274 -0.02212 0.000001000.00000 45 A29 -0.04591 -0.03434 0.000001000.00000 46 A30 -0.02035 -0.01317 0.000001000.00000 47 D1 0.05213 0.06617 0.000001000.00000 48 D2 0.05185 0.04851 0.000001000.00000 49 D3 0.16164 0.09517 0.000001000.00000 50 D4 0.16135 0.07751 0.000001000.00000 51 D5 -0.00498 -0.05029 0.000001000.00000 52 D6 -0.00527 -0.06796 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00250 -0.00767 0.000001000.00000 55 D9 0.01469 -0.00359 0.000001000.00000 56 D10 -0.01469 0.00359 0.000001000.00000 57 D11 -0.01719 -0.00409 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00250 0.00767 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01719 0.00409 0.000001000.00000 62 D16 0.05681 0.03747 0.000001000.00000 63 D17 0.16466 0.12389 0.000001000.00000 64 D18 -0.00133 -0.06509 0.000001000.00000 65 D19 0.05435 0.05775 0.000001000.00000 66 D20 0.16220 0.14417 0.000001000.00000 67 D21 -0.00379 -0.04481 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00262 -0.00230 0.000001000.00000 70 D24 0.01428 0.00341 0.000001000.00000 71 D25 -0.01428 -0.00341 0.000001000.00000 72 D26 -0.01690 -0.00571 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00262 0.00230 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01690 0.00570 0.000001000.00000 77 D31 -0.05682 -0.03747 0.000001000.00000 78 D32 -0.05435 -0.05775 0.000001000.00000 79 D33 0.00133 0.06509 0.000001000.00000 80 D34 0.00379 0.04481 0.000001000.00000 81 D35 -0.16466 -0.12389 0.000001000.00000 82 D36 -0.16220 -0.14417 0.000001000.00000 83 D37 -0.05213 -0.06617 0.000001000.00000 84 D38 0.00499 0.05030 0.000001000.00000 85 D39 -0.16163 -0.09517 0.000001000.00000 86 D40 -0.05185 -0.04851 0.000001000.00000 87 D41 0.00527 0.06796 0.000001000.00000 88 D42 -0.16135 -0.07751 0.000001000.00000 RFO step: Lambda0=9.795405240D-06 Lambda=-8.98102904D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108645 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63233 -0.00052 0.00000 0.00014 0.00014 2.63247 R2 4.16223 0.00073 0.00000 -0.00006 -0.00006 4.16217 R3 2.05420 0.00001 0.00000 -0.00005 -0.00005 2.05416 R4 2.05402 -0.00002 0.00000 -0.00009 -0.00009 2.05392 R5 2.63564 0.00041 0.00000 -0.00079 -0.00079 2.63485 R6 2.06228 -0.00011 0.00000 -0.00001 -0.00001 2.06227 R7 4.13471 -0.00043 0.00000 0.00927 0.00927 4.14398 R8 2.05437 0.00002 0.00000 -0.00008 -0.00008 2.05429 R9 2.05418 0.00001 0.00000 -0.00011 -0.00011 2.05407 R10 2.63564 0.00041 0.00000 -0.00079 -0.00079 2.63485 R11 2.05418 0.00001 0.00000 -0.00011 -0.00011 2.05407 R12 2.05437 0.00002 0.00000 -0.00008 -0.00008 2.05429 R13 2.63233 -0.00052 0.00000 0.00014 0.00014 2.63247 R14 2.06228 -0.00011 0.00000 -0.00001 -0.00001 2.06227 R15 2.05402 -0.00002 0.00000 -0.00009 -0.00009 2.05392 R16 2.05420 0.00001 0.00000 -0.00005 -0.00005 2.05416 A1 1.80756 -0.00011 0.00000 -0.00022 -0.00023 1.80733 A2 2.08946 -0.00001 0.00000 0.00026 0.00026 2.08972 A3 2.07563 0.00005 0.00000 -0.00002 -0.00002 2.07561 A4 1.77894 0.00010 0.00000 -0.00027 -0.00027 1.77868 A5 1.58177 -0.00014 0.00000 -0.00063 -0.00063 1.58114 A6 1.99601 0.00003 0.00000 0.00033 0.00033 1.99633 A7 2.13160 0.00011 0.00000 -0.00003 -0.00003 2.13157 A8 2.04456 -0.00006 0.00000 0.00032 0.00032 2.04488 A9 2.04432 -0.00003 0.00000 0.00012 0.00012 2.04443 A10 1.81263 0.00003 0.00000 -0.00196 -0.00196 1.81067 A11 2.08673 0.00001 0.00000 0.00103 0.00102 2.08775 A12 2.07273 0.00001 0.00000 0.00121 0.00121 2.07393 A13 1.78316 -0.00007 0.00000 -0.00311 -0.00311 1.78005 A14 1.58747 -0.00004 0.00000 -0.00115 -0.00115 1.58632 A15 1.99377 0.00002 0.00000 0.00112 0.00111 1.99488 A16 1.81263 0.00003 0.00000 -0.00196 -0.00196 1.81067 A17 1.58747 -0.00004 0.00000 -0.00115 -0.00115 1.58632 A18 1.78316 -0.00007 0.00000 -0.00311 -0.00311 1.78005 A19 2.07273 0.00001 0.00000 0.00121 0.00121 2.07393 A20 2.08673 0.00001 0.00000 0.00103 0.00102 2.08775 A21 1.99377 0.00002 0.00000 0.00112 0.00111 1.99488 A22 2.13160 0.00011 0.00000 -0.00003 -0.00003 2.13157 A23 2.04432 -0.00003 0.00000 0.00012 0.00012 2.04443 A24 2.04456 -0.00006 0.00000 0.00032 0.00032 2.04488 A25 1.80756 -0.00011 0.00000 -0.00022 -0.00023 1.80733 A26 1.58177 -0.00014 0.00000 -0.00063 -0.00063 1.58114 A27 1.77894 0.00010 0.00000 -0.00027 -0.00027 1.77868 A28 2.07563 0.00005 0.00000 -0.00002 -0.00002 2.07561 A29 2.08946 -0.00001 0.00000 0.00026 0.00026 2.08972 A30 1.99601 0.00003 0.00000 0.00033 0.00033 1.99633 D1 1.11246 -0.00002 0.00000 0.00278 0.00278 1.11524 D2 -1.64513 -0.00006 0.00000 0.00154 0.00155 -1.64358 D3 3.07575 0.00002 0.00000 0.00241 0.00241 3.07816 D4 0.31816 -0.00002 0.00000 0.00118 0.00118 0.31934 D5 -0.60509 0.00019 0.00000 0.00367 0.00367 -0.60143 D6 2.92050 0.00015 0.00000 0.00243 0.00243 2.92293 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09465 0.00000 0.00000 0.00023 0.00023 -2.09441 D9 2.17993 -0.00001 0.00000 0.00008 0.00008 2.18001 D10 -2.17993 0.00001 0.00000 -0.00008 -0.00008 -2.18001 D11 2.00860 0.00001 0.00000 0.00016 0.00016 2.00876 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09465 0.00000 0.00000 -0.00023 -0.00023 2.09441 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00860 -0.00001 0.00000 -0.00016 -0.00016 -2.00876 D16 -1.11497 -0.00005 0.00000 -0.00192 -0.00192 -1.11690 D17 -3.08583 0.00001 0.00000 0.00288 0.00288 -3.08295 D18 0.61140 -0.00007 0.00000 -0.00405 -0.00405 0.60735 D19 1.64266 -0.00001 0.00000 -0.00064 -0.00064 1.64202 D20 -0.32819 0.00005 0.00000 0.00415 0.00416 -0.32404 D21 -2.91415 -0.00003 0.00000 -0.00277 -0.00278 -2.91692 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09407 0.00000 0.00000 0.00061 0.00061 2.09468 D24 -2.18095 0.00001 0.00000 0.00111 0.00110 -2.17984 D25 2.18095 -0.00001 0.00000 -0.00111 -0.00110 2.17984 D26 -2.00817 -0.00001 0.00000 -0.00050 -0.00050 -2.00866 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09407 0.00000 0.00000 -0.00061 -0.00061 -2.09468 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00817 0.00001 0.00000 0.00050 0.00050 2.00866 D31 1.11498 0.00005 0.00000 0.00192 0.00192 1.11690 D32 -1.64266 0.00001 0.00000 0.00064 0.00064 -1.64202 D33 -0.61140 0.00007 0.00000 0.00405 0.00405 -0.60735 D34 2.91415 0.00003 0.00000 0.00277 0.00278 2.91692 D35 3.08583 -0.00001 0.00000 -0.00288 -0.00288 3.08295 D36 0.32819 -0.00005 0.00000 -0.00415 -0.00416 0.32404 D37 -1.11246 0.00002 0.00000 -0.00278 -0.00278 -1.11524 D38 0.60509 -0.00019 0.00000 -0.00367 -0.00367 0.60143 D39 -3.07575 -0.00002 0.00000 -0.00241 -0.00241 -3.07816 D40 1.64513 0.00006 0.00000 -0.00154 -0.00155 1.64358 D41 -2.92050 -0.00015 0.00000 -0.00243 -0.00243 -2.92293 D42 -0.31816 0.00002 0.00000 -0.00118 -0.00118 -0.31934 Item Value Threshold Converged? Maximum Force 0.000732 0.000015 NO RMS Force 0.000148 0.000010 NO Maximum Displacement 0.004078 0.000060 NO RMS Displacement 0.001087 0.000040 NO Predicted change in Energy= 4.098770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321154 -2.168019 1.494771 2 6 0 -1.055380 -0.817140 1.707053 3 6 0 -1.112605 0.120699 0.676876 4 6 0 0.482956 -0.508397 -0.689589 5 6 0 1.022223 -1.636295 -0.072240 6 6 0 0.281411 -2.799876 0.122308 7 1 0 -1.207619 -2.874831 2.312769 8 1 0 -0.458048 -0.558554 2.582999 9 1 0 1.889338 -1.484078 0.572659 10 1 0 -0.455079 -3.085150 -0.624370 11 1 0 0.721412 -3.635406 0.660716 12 1 0 -2.074008 -2.446840 0.762107 13 1 0 -0.844233 1.155059 0.876439 14 1 0 -1.856011 -0.005442 -0.106023 15 1 0 -0.235903 -0.644216 -1.493511 16 1 0 1.079945 0.396397 -0.771459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393044 0.000000 3 C 2.439400 1.394303 0.000000 4 C 3.283380 2.864558 2.192899 0.000000 5 C 2.868740 2.855404 2.864558 1.394303 0.000000 6 C 2.202524 2.868740 3.283380 2.439400 1.393044 7 H 1.087012 2.150385 3.414436 4.179977 3.492053 8 H 2.125928 1.091308 2.126766 3.405560 3.225371 9 H 3.409593 3.225371 3.405559 2.126766 1.091308 10 H 2.466166 3.307531 3.521796 2.742958 2.141599 11 H 2.649708 3.492053 4.179977 3.414436 2.150385 12 H 1.086888 2.141599 2.742958 3.521796 3.307531 13 H 3.413595 2.150366 1.087083 2.642151 3.489314 14 H 2.743238 2.141754 1.086966 2.462576 3.308331 15 H 3.525559 3.308331 2.462576 1.086966 2.141754 16 H 4.180586 3.489314 2.642151 1.087083 2.150366 6 7 8 9 10 6 C 0.000000 7 H 2.649708 0.000000 8 H 3.409593 2.449494 0.000000 9 H 2.125928 3.814882 3.226187 0.000000 10 H 1.086888 3.039299 4.083003 3.081006 0.000000 11 H 1.087012 2.651211 3.814882 2.449494 1.827118 12 H 2.466166 1.827118 3.081006 4.083003 2.225014 13 H 4.180586 4.293612 2.449072 3.811789 4.514780 14 H 3.525559 3.808459 3.080759 4.083456 3.422849 15 H 2.743237 4.517482 4.083456 3.080759 2.600307 16 H 3.413595 5.044437 3.811790 2.449072 3.807768 11 12 13 14 15 11 H 0.000000 12 H 3.039299 0.000000 13 H 5.044437 3.807768 0.000000 14 H 4.517482 2.600307 1.826387 0.000000 15 H 3.808459 3.422848 3.037124 2.226635 0.000000 16 H 4.293612 4.514780 2.644542 3.037123 1.826387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.101262 1.219692 0.176980 2 6 0 -1.427702 0.000067 -0.411683 3 6 0 -1.096450 -1.219704 0.176971 4 6 0 1.096449 -1.219704 0.176971 5 6 0 1.427702 0.000067 -0.411683 6 6 0 1.101262 1.219691 0.176980 7 1 0 -1.325605 2.146961 -0.344015 8 1 0 -1.613094 -0.000284 -1.487129 9 1 0 1.613093 -0.000284 -1.487129 10 1 0 1.112507 1.299976 1.260841 11 1 0 1.325606 2.146961 -0.344016 12 1 0 -1.112507 1.299976 1.260841 13 1 0 -1.322271 -2.146650 -0.344111 14 1 0 -1.113317 -1.300332 1.260811 15 1 0 1.113317 -1.300332 1.260811 16 1 0 1.322271 -2.146650 -0.344111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444441 3.5819063 2.2869360 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3215143805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543091499 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0102 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 -0.000523785 0.000459806 0.000610412 2 6 0.000108911 -0.000511763 0.000020744 3 6 0.000135576 0.000225339 -0.000256052 4 6 -0.000146085 0.000336393 -0.000014825 5 6 -0.000201235 -0.000389479 0.000286363 6 6 0.000776277 -0.000052774 -0.000502980 7 1 -0.000026855 0.000027133 0.000048859 8 1 -0.000061368 -0.000050302 -0.000092033 9 1 -0.000100845 -0.000034740 -0.000058227 10 1 -0.000096104 0.000067270 0.000072138 11 1 0.000057211 -0.000006013 -0.000023137 12 1 0.000099147 -0.000009715 -0.000095079 13 1 -0.000033876 0.000014457 0.000028912 14 1 0.000047073 -0.000054348 -0.000047232 15 1 -0.000068289 -0.000008861 0.000051567 16 1 0.000034248 -0.000012404 -0.000029430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776277 RMS 0.000234028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584510 RMS 0.000105962 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07678 0.00560 0.00677 0.01370 0.01918 Eigenvalues --- 0.02547 0.02710 0.03976 0.05157 0.05659 Eigenvalues --- 0.06227 0.06305 0.06408 0.06561 0.06576 Eigenvalues --- 0.07767 0.07873 0.08187 0.08312 0.08737 Eigenvalues --- 0.09161 0.09694 0.14885 0.14938 0.14957 Eigenvalues --- 0.15939 0.19302 0.30013 0.34370 0.34396 Eigenvalues --- 0.34396 0.34398 0.34413 0.34416 0.34416 Eigenvalues --- 0.34423 0.34562 0.37407 0.37968 0.39042 Eigenvalues --- 0.40029 0.459841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D5 1 0.62654 -0.51808 0.17899 -0.17898 0.15981 D38 A1 A25 R13 R1 1 -0.15981 -0.12202 -0.12202 -0.12194 -0.12194 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05040 -0.12194 0.00074 -0.07678 2 R2 -0.58683 0.62654 0.00000 0.00560 3 R3 0.00441 -0.00032 0.00007 0.00677 4 R4 0.00329 -0.00168 0.00000 0.01370 5 R5 -0.05059 0.12063 0.00000 0.01918 6 R6 0.00000 -0.01233 0.00008 0.02547 7 R7 0.58491 -0.51808 0.00002 0.02710 8 R8 -0.00446 0.00317 0.00000 0.03976 9 R9 -0.00334 0.00253 0.00000 0.05157 10 R10 -0.05059 0.12063 -0.00013 0.05659 11 R11 -0.00334 0.00253 -0.00007 0.06227 12 R12 -0.00446 0.00317 0.00000 0.06305 13 R13 0.05040 -0.12194 0.00000 0.06408 14 R14 0.00000 -0.01233 0.00000 0.06561 15 R15 0.00329 -0.00168 0.00012 0.06576 16 R16 0.00441 -0.00032 0.00000 0.07767 17 A1 0.11049 -0.12202 -0.00002 0.07873 18 A2 -0.04581 0.05307 0.00005 0.08187 19 A3 -0.01270 0.02171 0.00000 0.08312 20 A4 0.04201 0.02513 0.00000 0.08737 21 A5 -0.00344 -0.09794 -0.00010 0.09161 22 A6 -0.02030 0.02527 0.00011 0.09694 23 A7 -0.00010 0.03052 0.00006 0.14885 24 A8 -0.00673 -0.01888 0.00000 0.14938 25 A9 0.00661 -0.01673 0.00001 0.14957 26 A10 -0.10912 0.07923 0.00000 0.15939 27 A11 0.04622 -0.05118 0.00000 0.19302 28 A12 0.01356 0.00338 0.00023 0.30013 29 A13 -0.04230 -0.03591 0.00003 0.34370 30 A14 0.00198 0.06378 0.00000 0.34396 31 A15 0.02072 -0.00667 0.00000 0.34396 32 A16 -0.10912 0.07923 0.00000 0.34398 33 A17 0.00198 0.06378 0.00001 0.34413 34 A18 -0.04230 -0.03591 0.00000 0.34416 35 A19 0.01356 0.00338 0.00000 0.34416 36 A20 0.04622 -0.05118 0.00001 0.34423 37 A21 0.02072 -0.00667 0.00000 0.34562 38 A22 -0.00010 0.03052 0.00047 0.37407 39 A23 0.00661 -0.01673 0.00000 0.37968 40 A24 -0.00673 -0.01888 -0.00014 0.39042 41 A25 0.11049 -0.12202 0.00000 0.40029 42 A26 -0.00344 -0.09794 -0.00026 0.45984 43 A27 0.04201 0.02513 0.000001000.00000 44 A28 -0.01270 0.02171 0.000001000.00000 45 A29 -0.04581 0.05307 0.000001000.00000 46 A30 -0.02030 0.02527 0.000001000.00000 47 D1 0.05311 -0.02194 0.000001000.00000 48 D2 0.05240 -0.00276 0.000001000.00000 49 D3 0.16234 -0.05162 0.000001000.00000 50 D4 0.16162 -0.03245 0.000001000.00000 51 D5 -0.00430 0.15981 0.000001000.00000 52 D6 -0.00501 0.17899 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00252 0.02371 0.000001000.00000 55 D9 0.01454 0.01826 0.000001000.00000 56 D10 -0.01454 -0.01825 0.000001000.00000 57 D11 -0.01705 0.00546 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00252 -0.02371 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01705 -0.00545 0.000001000.00000 62 D16 0.05596 -0.07798 0.000001000.00000 63 D17 0.16419 -0.06410 0.000001000.00000 64 D18 -0.00208 0.04610 0.000001000.00000 65 D19 0.05392 -0.09760 0.000001000.00000 66 D20 0.16215 -0.08372 0.000001000.00000 67 D21 -0.00412 0.02647 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00268 0.03472 0.000001000.00000 70 D24 0.01419 0.03909 0.000001000.00000 71 D25 -0.01419 -0.03909 0.000001000.00000 72 D26 -0.01687 -0.00436 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00268 -0.03472 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01687 0.00437 0.000001000.00000 77 D31 -0.05596 0.07798 0.000001000.00000 78 D32 -0.05392 0.09760 0.000001000.00000 79 D33 0.00208 -0.04610 0.000001000.00000 80 D34 0.00412 -0.02648 0.000001000.00000 81 D35 -0.16419 0.06410 0.000001000.00000 82 D36 -0.16215 0.08372 0.000001000.00000 83 D37 -0.05311 0.02194 0.000001000.00000 84 D38 0.00430 -0.15981 0.000001000.00000 85 D39 -0.16234 0.05162 0.000001000.00000 86 D40 -0.05239 0.00276 0.000001000.00000 87 D41 0.00501 -0.17898 0.000001000.00000 88 D42 -0.16162 0.03245 0.000001000.00000 RFO step: Lambda0=7.133881555D-06 Lambda=-2.97037943D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090629 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63247 -0.00033 0.00000 0.00057 0.00057 2.63304 R2 4.16217 0.00058 0.00000 -0.00288 -0.00288 4.15929 R3 2.05416 0.00002 0.00000 0.00001 0.00001 2.05417 R4 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R5 2.63485 0.00027 0.00000 -0.00093 -0.00093 2.63392 R6 2.06227 -0.00012 0.00000 -0.00010 -0.00010 2.06218 R7 4.14398 -0.00023 0.00000 0.00909 0.00909 4.15307 R8 2.05429 0.00001 0.00000 -0.00008 -0.00008 2.05421 R9 2.05407 0.00001 0.00000 -0.00007 -0.00007 2.05399 R10 2.63485 0.00027 0.00000 -0.00093 -0.00093 2.63392 R11 2.05407 0.00001 0.00000 -0.00007 -0.00007 2.05399 R12 2.05429 0.00001 0.00000 -0.00008 -0.00008 2.05421 R13 2.63247 -0.00033 0.00000 0.00057 0.00057 2.63304 R14 2.06227 -0.00012 0.00000 -0.00010 -0.00010 2.06218 R15 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R16 2.05416 0.00002 0.00000 0.00001 0.00001 2.05417 A1 1.80733 -0.00009 0.00000 0.00030 0.00030 1.80764 A2 2.08972 -0.00001 0.00000 -0.00041 -0.00041 2.08932 A3 2.07561 0.00003 0.00000 -0.00013 -0.00013 2.07548 A4 1.77868 0.00011 0.00000 -0.00014 -0.00014 1.77854 A5 1.58114 -0.00009 0.00000 0.00096 0.00096 1.58210 A6 1.99633 0.00002 0.00000 -0.00001 -0.00001 1.99632 A7 2.13157 0.00017 0.00000 0.00025 0.00025 2.13182 A8 2.04488 -0.00009 0.00000 0.00008 0.00008 2.04495 A9 2.04443 -0.00006 0.00000 0.00030 0.00030 2.04473 A10 1.81067 0.00002 0.00000 -0.00190 -0.00190 1.80877 A11 2.08775 -0.00001 0.00000 0.00135 0.00134 2.08909 A12 2.07393 0.00000 0.00000 0.00051 0.00050 2.07444 A13 1.78005 0.00003 0.00000 -0.00111 -0.00110 1.77895 A14 1.58632 -0.00006 0.00000 -0.00253 -0.00253 1.58378 A15 1.99488 0.00002 0.00000 0.00103 0.00102 1.99590 A16 1.81067 0.00002 0.00000 -0.00189 -0.00190 1.80877 A17 1.58632 -0.00006 0.00000 -0.00253 -0.00253 1.58378 A18 1.78005 0.00003 0.00000 -0.00111 -0.00110 1.77895 A19 2.07393 0.00000 0.00000 0.00051 0.00050 2.07444 A20 2.08775 -0.00001 0.00000 0.00135 0.00134 2.08909 A21 1.99488 0.00002 0.00000 0.00103 0.00102 1.99590 A22 2.13157 0.00017 0.00000 0.00025 0.00025 2.13182 A23 2.04443 -0.00006 0.00000 0.00030 0.00030 2.04473 A24 2.04488 -0.00009 0.00000 0.00008 0.00008 2.04495 A25 1.80733 -0.00009 0.00000 0.00030 0.00030 1.80764 A26 1.58114 -0.00009 0.00000 0.00096 0.00096 1.58210 A27 1.77868 0.00011 0.00000 -0.00014 -0.00014 1.77854 A28 2.07561 0.00003 0.00000 -0.00013 -0.00013 2.07548 A29 2.08972 -0.00001 0.00000 -0.00041 -0.00041 2.08932 A30 1.99633 0.00002 0.00000 -0.00001 -0.00001 1.99632 D1 1.11524 -0.00005 0.00000 0.00210 0.00210 1.11734 D2 -1.64358 -0.00008 0.00000 0.00019 0.00019 -1.64340 D3 3.07816 0.00002 0.00000 0.00194 0.00194 3.08010 D4 0.31934 -0.00002 0.00000 0.00003 0.00003 0.31937 D5 -0.60143 0.00010 0.00000 0.00082 0.00082 -0.60061 D6 2.92293 0.00006 0.00000 -0.00109 -0.00109 2.92184 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09441 0.00001 0.00000 -0.00018 -0.00018 -2.09460 D9 2.18001 0.00000 0.00000 -0.00038 -0.00038 2.17963 D10 -2.18001 0.00000 0.00000 0.00038 0.00038 -2.17963 D11 2.00876 0.00001 0.00000 0.00020 0.00020 2.00896 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09441 -0.00001 0.00000 0.00018 0.00018 2.09460 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00876 -0.00001 0.00000 -0.00020 -0.00020 -2.00896 D16 -1.11690 0.00000 0.00000 -0.00100 -0.00100 -1.11790 D17 -3.08295 -0.00004 0.00000 0.00107 0.00107 -3.08188 D18 0.60735 -0.00006 0.00000 -0.00497 -0.00498 0.60237 D19 1.64202 0.00002 0.00000 0.00086 0.00086 1.64288 D20 -0.32404 -0.00002 0.00000 0.00293 0.00293 -0.32110 D21 -2.91692 -0.00003 0.00000 -0.00311 -0.00311 -2.92003 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09468 -0.00001 0.00000 -0.00051 -0.00051 2.09417 D24 -2.17984 -0.00001 0.00000 -0.00020 -0.00019 -2.18004 D25 2.17984 0.00001 0.00000 0.00019 0.00019 2.18004 D26 -2.00866 -0.00001 0.00000 -0.00031 -0.00031 -2.00898 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09468 0.00001 0.00000 0.00051 0.00051 -2.09417 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00866 0.00001 0.00000 0.00031 0.00031 2.00898 D31 1.11690 0.00000 0.00000 0.00100 0.00100 1.11790 D32 -1.64202 -0.00002 0.00000 -0.00086 -0.00086 -1.64288 D33 -0.60735 0.00006 0.00000 0.00497 0.00498 -0.60237 D34 2.91692 0.00003 0.00000 0.00311 0.00311 2.92003 D35 3.08295 0.00004 0.00000 -0.00107 -0.00107 3.08188 D36 0.32404 0.00002 0.00000 -0.00293 -0.00293 0.32110 D37 -1.11524 0.00005 0.00000 -0.00210 -0.00210 -1.11734 D38 0.60143 -0.00010 0.00000 -0.00082 -0.00082 0.60061 D39 -3.07816 -0.00002 0.00000 -0.00194 -0.00194 -3.08010 D40 1.64358 0.00008 0.00000 -0.00019 -0.00019 1.64340 D41 -2.92293 -0.00006 0.00000 0.00109 0.00109 -2.92184 D42 -0.31934 0.00002 0.00000 -0.00003 -0.00003 -0.31937 Item Value Threshold Converged? Maximum Force 0.000585 0.000015 NO RMS Force 0.000106 0.000010 NO Maximum Displacement 0.003382 0.000060 NO RMS Displacement 0.000907 0.000040 NO Predicted change in Energy= 2.082754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320711 -2.168206 1.494151 2 6 0 -1.054952 -0.817118 1.707095 3 6 0 -1.114315 0.121466 0.678386 4 6 0 0.484745 -0.509010 -0.691076 5 6 0 1.022244 -1.636113 -0.071851 6 6 0 0.280745 -2.799626 0.122638 7 1 0 -1.207029 -2.875057 2.312104 8 1 0 -0.457657 -0.558832 2.583091 9 1 0 1.889282 -1.484180 0.573133 10 1 0 -0.454972 -3.085042 -0.624748 11 1 0 0.720680 -3.635111 0.661183 12 1 0 -2.074311 -2.446570 0.762080 13 1 0 -0.845214 1.155790 0.876918 14 1 0 -1.855816 -0.006167 -0.106023 15 1 0 -0.236217 -0.644741 -1.493074 16 1 0 1.080742 0.396427 -0.772503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393345 0.000000 3 C 2.439400 1.393810 0.000000 4 C 3.284482 2.866501 2.197708 0.000000 5 C 2.867913 2.854846 2.866501 1.393810 0.000000 6 C 2.201000 2.867913 3.284483 2.439400 1.393345 7 H 1.087018 2.150413 3.414203 4.180834 3.491115 8 H 2.126202 1.091257 2.126477 3.407459 3.224804 9 H 3.408844 3.224803 3.407458 2.126477 1.091257 10 H 2.465730 3.307710 3.523433 2.742884 2.141789 11 H 2.648192 3.491115 4.180834 3.414203 2.150413 12 H 1.086890 2.141789 2.742883 3.523433 3.307709 13 H 3.414092 2.150710 1.087040 2.645554 3.490313 14 H 2.742500 2.141593 1.086927 2.464420 3.307737 15 H 3.524285 3.307737 2.464420 1.086927 2.141593 16 H 4.181153 3.490313 2.645554 1.087040 2.150710 6 7 8 9 10 6 C 0.000000 7 H 2.648192 0.000000 8 H 3.408844 2.449467 0.000000 9 H 2.126202 3.813883 3.225573 0.000000 10 H 1.086890 3.038879 4.083133 3.081105 0.000000 11 H 1.087018 2.649393 3.813882 2.449467 1.827116 12 H 2.465730 1.827116 3.081105 4.083132 2.225578 13 H 4.181153 4.293996 2.449725 3.813030 4.515744 14 H 3.524286 3.807727 3.080847 4.083079 3.422120 15 H 2.742500 4.516211 4.083079 3.080847 2.599406 16 H 3.414092 5.044928 3.813030 2.449725 3.808001 11 12 13 14 15 11 H 0.000000 12 H 3.038879 0.000000 13 H 5.044928 3.808001 0.000000 14 H 4.516211 2.599406 1.826919 0.000000 15 H 3.807727 3.422119 3.038034 2.225935 0.000000 16 H 4.293996 4.515744 2.646985 3.038034 1.826919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.100500 1.219678 0.177094 2 6 0 -1.427423 0.000030 -0.411964 3 6 0 -1.098854 -1.219721 0.177067 4 6 0 1.098854 -1.219721 0.177067 5 6 0 1.427423 0.000029 -0.411964 6 6 0 1.100500 1.219678 0.177094 7 1 0 -1.324696 2.146913 -0.344039 8 1 0 -1.612787 -0.000109 -1.487363 9 1 0 1.612787 -0.000110 -1.487363 10 1 0 1.112789 1.299884 1.260950 11 1 0 1.324697 2.146913 -0.344039 12 1 0 -1.112789 1.299884 1.260951 13 1 0 -1.323493 -2.147082 -0.343698 14 1 0 -1.112968 -1.299521 1.260969 15 1 0 1.112967 -1.299521 1.260969 16 1 0 1.323492 -2.147083 -0.343697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4441173 3.5799730 2.2862585 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3010617343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543089032 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0102 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 -0.000221246 0.000174067 0.000369159 2 6 -0.000010645 -0.000139098 -0.000060329 3 6 -0.000023653 0.000103317 0.000019664 4 6 0.000062356 0.000069410 -0.000053986 5 6 -0.000112148 -0.000099078 0.000026599 6 6 0.000420428 -0.000078929 -0.000180380 7 1 -0.000052732 0.000025159 0.000042419 8 1 -0.000036989 -0.000041103 -0.000079037 9 1 -0.000086652 -0.000021524 -0.000036507 10 1 -0.000054846 0.000050314 0.000036939 11 1 0.000052068 -0.000016162 -0.000047334 12 1 0.000057725 0.000005928 -0.000059470 13 1 -0.000054036 0.000004535 0.000060744 14 1 0.000042682 -0.000014961 -0.000037177 15 1 -0.000042467 0.000018614 0.000035745 16 1 0.000060154 -0.000040488 -0.000037049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420428 RMS 0.000108345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345176 RMS 0.000062192 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05500 -0.00505 0.00560 0.01372 0.01917 Eigenvalues --- 0.02492 0.02748 0.03972 0.05155 0.05589 Eigenvalues --- 0.06190 0.06310 0.06404 0.06519 0.06553 Eigenvalues --- 0.07768 0.07874 0.08185 0.08311 0.08737 Eigenvalues --- 0.09134 0.09715 0.14856 0.14948 0.14957 Eigenvalues --- 0.15927 0.19295 0.29914 0.34369 0.34396 Eigenvalues --- 0.34396 0.34400 0.34414 0.34416 0.34416 Eigenvalues --- 0.34423 0.34562 0.37218 0.37969 0.39063 Eigenvalues --- 0.40028 0.460041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D5 D38 D6 1 0.63171 -0.47469 0.19769 -0.19769 0.19748 D41 A1 A25 R13 R1 1 -0.19748 -0.13034 -0.13034 -0.11635 -0.11635 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05047 -0.11635 0.00027 -0.05500 2 R2 -0.58618 0.63171 0.00011 -0.00505 3 R3 0.00443 -0.00174 0.00000 0.00560 4 R4 0.00331 -0.00267 0.00000 0.01372 5 R5 -0.05054 0.11374 0.00000 0.01917 6 R6 0.00000 -0.00696 -0.00003 0.02492 7 R7 0.58552 -0.47469 0.00000 0.02748 8 R8 -0.00444 0.00255 0.00000 0.03972 9 R9 -0.00332 0.00169 0.00000 0.05155 10 R10 -0.05054 0.11374 -0.00004 0.05589 11 R11 -0.00332 0.00169 -0.00006 0.06190 12 R12 -0.00444 0.00255 0.00000 0.06310 13 R13 0.05047 -0.11635 0.00000 0.06404 14 R14 0.00000 -0.00696 0.00005 0.06519 15 R15 0.00331 -0.00267 0.00000 0.06553 16 R16 0.00443 -0.00174 0.00000 0.07768 17 A1 0.11003 -0.13034 -0.00001 0.07874 18 A2 -0.04580 0.06039 0.00004 0.08185 19 A3 -0.01285 0.02321 0.00000 0.08311 20 A4 0.04208 0.01471 0.00000 0.08737 21 A5 -0.00297 -0.09962 -0.00007 0.09134 22 A6 -0.02035 0.02720 -0.00001 0.09715 23 A7 -0.00004 0.02101 0.00013 0.14856 24 A8 -0.00672 -0.00819 0.00000 0.14948 25 A9 0.00668 -0.01179 0.00003 0.14957 26 A10 -0.10957 0.06465 0.00000 0.15927 27 A11 0.04595 -0.04014 0.00000 0.19295 28 A12 0.01313 0.00852 0.00024 0.29914 29 A13 -0.04214 -0.07106 0.00001 0.34369 30 A14 0.00243 0.07084 0.00000 0.34396 31 A15 0.02049 0.00044 0.00000 0.34396 32 A16 -0.10957 0.06465 0.00000 0.34400 33 A17 0.00243 0.07084 0.00000 0.34414 34 A18 -0.04214 -0.07106 0.00000 0.34416 35 A19 0.01313 0.00852 0.00000 0.34416 36 A20 0.04595 -0.04014 0.00001 0.34423 37 A21 0.02049 0.00044 0.00000 0.34562 38 A22 -0.00004 0.02101 0.00025 0.37218 39 A23 0.00668 -0.01179 0.00000 0.37969 40 A24 -0.00672 -0.00819 0.00008 0.39063 41 A25 0.11003 -0.13034 0.00000 0.40028 42 A26 -0.00297 -0.09962 -0.00031 0.46004 43 A27 0.04208 0.01471 0.000001000.00000 44 A28 -0.01285 0.02321 0.000001000.00000 45 A29 -0.04580 0.06039 0.000001000.00000 46 A30 -0.02035 0.02720 0.000001000.00000 47 D1 0.05408 0.00945 0.000001000.00000 48 D2 0.05293 0.00925 0.000001000.00000 49 D3 0.16300 -0.03557 0.000001000.00000 50 D4 0.16185 -0.03578 0.000001000.00000 51 D5 -0.00359 0.19769 0.000001000.00000 52 D6 -0.00474 0.19748 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00257 0.02416 0.000001000.00000 55 D9 0.01437 0.01828 0.000001000.00000 56 D10 -0.01437 -0.01828 0.000001000.00000 57 D11 -0.01694 0.00588 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00257 -0.02416 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01694 -0.00588 0.000001000.00000 62 D16 0.05504 -0.10634 0.000001000.00000 63 D17 0.16365 -0.04356 0.000001000.00000 64 D18 -0.00282 0.01900 0.000001000.00000 65 D19 0.05343 -0.10540 0.000001000.00000 66 D20 0.16205 -0.04262 0.000001000.00000 67 D21 -0.00443 0.01995 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00262 0.03926 0.000001000.00000 70 D24 0.01426 0.04862 0.000001000.00000 71 D25 -0.01425 -0.04861 0.000001000.00000 72 D26 -0.01688 -0.00936 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00262 -0.03925 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01688 0.00936 0.000001000.00000 77 D31 -0.05504 0.10634 0.000001000.00000 78 D32 -0.05343 0.10539 0.000001000.00000 79 D33 0.00282 -0.01901 0.000001000.00000 80 D34 0.00442 -0.01996 0.000001000.00000 81 D35 -0.16366 0.04356 0.000001000.00000 82 D36 -0.16205 0.04261 0.000001000.00000 83 D37 -0.05407 -0.00945 0.000001000.00000 84 D38 0.00360 -0.19769 0.000001000.00000 85 D39 -0.16300 0.03557 0.000001000.00000 86 D40 -0.05293 -0.00924 0.000001000.00000 87 D41 0.00474 -0.19748 0.000001000.00000 88 D42 -0.16185 0.03578 0.000001000.00000 RFO step: Lambda0=1.288191845D-06 Lambda=-5.04805033D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.02743248 RMS(Int)= 0.00498657 Iteration 2 RMS(Cart)= 0.00664220 RMS(Int)= 0.00127112 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00127111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00013 0.00000 0.00072 0.00075 2.63379 R2 4.15929 0.00035 0.00000 0.07205 0.07216 4.23144 R3 2.05417 0.00001 0.00000 -0.00066 -0.00066 2.05351 R4 2.05392 0.00000 0.00000 -0.00117 -0.00117 2.05275 R5 2.63392 0.00005 0.00000 -0.01678 -0.01680 2.61712 R6 2.06218 -0.00009 0.00000 -0.00370 -0.00370 2.05848 R7 4.15307 0.00007 0.00000 0.24408 0.24398 4.39704 R8 2.05421 0.00000 0.00000 -0.00287 -0.00287 2.05134 R9 2.05399 0.00000 0.00000 -0.00270 -0.00270 2.05129 R10 2.63392 0.00005 0.00000 -0.01678 -0.01680 2.61712 R11 2.05399 0.00000 0.00000 -0.00270 -0.00270 2.05129 R12 2.05421 0.00000 0.00000 -0.00287 -0.00287 2.05134 R13 2.63304 -0.00013 0.00000 0.00072 0.00075 2.63379 R14 2.06218 -0.00009 0.00000 -0.00370 -0.00370 2.05848 R15 2.05392 0.00000 0.00000 -0.00117 -0.00117 2.05275 R16 2.05417 0.00001 0.00000 -0.00066 -0.00066 2.05351 A1 1.80764 -0.00004 0.00000 -0.01942 -0.01944 1.78820 A2 2.08932 -0.00001 0.00000 0.01157 0.01154 2.10086 A3 2.07548 0.00001 0.00000 -0.00772 -0.00802 2.06746 A4 1.77854 0.00009 0.00000 0.00575 0.00588 1.78442 A5 1.58210 -0.00007 0.00000 -0.01146 -0.01172 1.57038 A6 1.99632 0.00001 0.00000 0.00894 0.00892 2.00524 A7 2.13182 0.00015 0.00000 0.01482 0.01454 2.14636 A8 2.04495 -0.00009 0.00000 -0.00413 -0.00424 2.04071 A9 2.04473 -0.00006 0.00000 0.00009 -0.00005 2.04469 A10 1.80877 0.00000 0.00000 -0.05141 -0.05147 1.75730 A11 2.08909 -0.00004 0.00000 0.01709 0.01193 2.10102 A12 2.07444 0.00002 0.00000 0.03524 0.03114 2.10557 A13 1.77895 0.00007 0.00000 -0.05782 -0.05759 1.72135 A14 1.58378 -0.00006 0.00000 -0.04615 -0.04485 1.53893 A15 1.99590 0.00001 0.00000 0.02985 0.02536 2.02126 A16 1.80877 0.00000 0.00000 -0.05141 -0.05146 1.75731 A17 1.58378 -0.00006 0.00000 -0.04616 -0.04485 1.53893 A18 1.77895 0.00007 0.00000 -0.05781 -0.05759 1.72136 A19 2.07444 0.00002 0.00000 0.03524 0.03114 2.10557 A20 2.08909 -0.00004 0.00000 0.01709 0.01193 2.10102 A21 1.99590 0.00001 0.00000 0.02985 0.02536 2.02126 A22 2.13182 0.00015 0.00000 0.01483 0.01454 2.14636 A23 2.04473 -0.00006 0.00000 0.00009 -0.00005 2.04469 A24 2.04495 -0.00009 0.00000 -0.00413 -0.00424 2.04071 A25 1.80764 -0.00004 0.00000 -0.01942 -0.01944 1.78820 A26 1.58210 -0.00007 0.00000 -0.01146 -0.01172 1.57038 A27 1.77854 0.00009 0.00000 0.00575 0.00588 1.78442 A28 2.07548 0.00001 0.00000 -0.00772 -0.00802 2.06746 A29 2.08932 -0.00001 0.00000 0.01157 0.01154 2.10086 A30 1.99632 0.00001 0.00000 0.00894 0.00892 2.00524 D1 1.11734 -0.00006 0.00000 0.07486 0.07478 1.19211 D2 -1.64340 -0.00006 0.00000 0.04311 0.04311 -1.60029 D3 3.08010 0.00003 0.00000 0.07389 0.07378 -3.12930 D4 0.31937 0.00002 0.00000 0.04214 0.04212 0.36149 D5 -0.60061 0.00004 0.00000 0.10253 0.10241 -0.49820 D6 2.92184 0.00004 0.00000 0.07078 0.07074 2.99258 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09460 0.00002 0.00000 0.01426 0.01413 -2.08046 D9 2.17963 0.00001 0.00000 0.00716 0.00713 2.18676 D10 -2.17963 -0.00001 0.00000 -0.00716 -0.00713 -2.18676 D11 2.00896 0.00001 0.00000 0.00710 0.00700 2.01596 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09460 -0.00002 0.00000 -0.01426 -0.01413 2.08047 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00896 -0.00001 0.00000 -0.00710 -0.00700 -2.01596 D16 -1.11790 0.00004 0.00000 -0.05897 -0.05867 -1.17657 D17 -3.08188 -0.00004 0.00000 0.04195 0.04285 -3.03904 D18 0.60237 -0.00002 0.00000 -0.13276 -0.13399 0.46839 D19 1.64288 0.00004 0.00000 -0.02809 -0.02779 1.61509 D20 -0.32110 -0.00003 0.00000 0.07284 0.07373 -0.24737 D21 -2.92003 -0.00002 0.00000 -0.10188 -0.10310 -3.02314 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09417 0.00001 0.00000 0.01543 0.01518 2.10935 D24 -2.18004 0.00001 0.00000 0.02853 0.02787 -2.15216 D25 2.18004 -0.00001 0.00000 -0.02852 -0.02787 2.15217 D26 -2.00898 0.00000 0.00000 -0.01310 -0.01270 -2.02167 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09417 -0.00001 0.00000 -0.01543 -0.01517 -2.10934 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00898 0.00000 0.00000 0.01310 0.01270 2.02168 D31 1.11790 -0.00004 0.00000 0.05897 0.05867 1.17657 D32 -1.64288 -0.00004 0.00000 0.02809 0.02778 -1.61510 D33 -0.60237 0.00002 0.00000 0.13276 0.13398 -0.46839 D34 2.92003 0.00002 0.00000 0.10188 0.10310 3.02313 D35 3.08188 0.00004 0.00000 -0.04195 -0.04285 3.03903 D36 0.32110 0.00003 0.00000 -0.07284 -0.07373 0.24737 D37 -1.11734 0.00006 0.00000 -0.07486 -0.07478 -1.19211 D38 0.60061 -0.00004 0.00000 -0.10253 -0.10240 0.49821 D39 -3.08010 -0.00003 0.00000 -0.07389 -0.07378 3.12930 D40 1.64340 0.00006 0.00000 -0.04310 -0.04311 1.60029 D41 -2.92184 -0.00004 0.00000 -0.07077 -0.07073 -2.99258 D42 -0.31937 -0.00002 0.00000 -0.04214 -0.04211 -0.36148 Item Value Threshold Converged? Maximum Force 0.000345 0.000015 NO RMS Force 0.000062 0.000010 NO Maximum Displacement 0.105381 0.000060 NO RMS Displacement 0.028159 0.000040 NO Predicted change in Energy=-6.224246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333281 -2.166346 1.509256 2 6 0 -1.044466 -0.817407 1.707901 3 6 0 -1.170080 0.135215 0.710538 4 6 0 0.522921 -0.532298 -0.739374 5 6 0 1.022239 -1.632264 -0.062059 6 6 0 0.295958 -2.808719 0.113950 7 1 0 -1.230646 -2.876195 2.325609 8 1 0 -0.405947 -0.569208 2.554815 9 1 0 1.856272 -1.461154 0.617414 10 1 0 -0.447969 -3.074219 -0.631749 11 1 0 0.733839 -3.650750 0.643191 12 1 0 -2.076556 -2.432103 0.762999 13 1 0 -0.844073 1.156259 0.882421 14 1 0 -1.874750 -0.005280 -0.103097 15 1 0 -0.232079 -0.652948 -1.509906 16 1 0 1.085862 0.395328 -0.770404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393740 0.000000 3 C 2.441673 1.384919 0.000000 4 C 3.342445 2.920127 2.326816 0.000000 5 C 2.881449 2.840426 2.920129 1.384919 0.000000 6 C 2.239184 2.881448 3.342444 2.441673 1.393740 7 H 1.086670 2.157507 3.417706 4.238275 3.510529 8 H 2.122260 1.089299 2.116948 3.422840 3.165096 9 H 3.386137 3.165099 3.422845 2.116948 1.089299 10 H 2.488356 3.304992 3.552977 2.723155 2.136654 11 H 2.688217 3.510528 4.238275 3.417706 2.157507 12 H 1.086271 2.136654 2.723155 3.552979 3.304995 13 H 3.416423 2.148704 1.085521 2.711110 3.485832 14 H 2.750105 2.151426 1.085496 2.536025 3.322846 15 H 3.552233 3.322845 2.536023 1.085496 2.151426 16 H 4.196579 3.485831 2.711111 1.085521 2.148705 6 7 8 9 10 6 C 0.000000 7 H 2.688217 0.000000 8 H 3.386134 2.460660 0.000000 9 H 2.122260 3.801228 3.109136 0.000000 10 H 1.086271 3.065578 4.053521 3.077647 0.000000 11 H 1.086670 2.699939 3.801225 2.460660 1.831538 12 H 2.488358 1.831538 3.077648 4.053525 2.238287 13 H 4.196579 4.300339 2.442559 3.770006 4.510716 14 H 3.552232 3.815185 3.088672 4.069303 3.425429 15 H 2.750105 4.544352 4.069299 3.088672 2.584632 16 H 3.416424 5.065014 3.770001 2.442559 3.796001 11 12 13 14 15 11 H 0.000000 12 H 3.065579 0.000000 13 H 5.065014 3.796000 0.000000 14 H 4.544352 2.584631 1.839216 0.000000 15 H 3.815186 3.425432 3.061207 2.257643 0.000000 16 H 4.300339 4.510718 2.652451 3.061211 1.839215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.119593 1.221817 0.179575 2 6 0 -1.420212 0.000156 -0.420160 3 6 0 -1.163407 -1.219459 0.183652 4 6 0 1.163408 -1.219458 0.183652 5 6 0 1.420214 0.000158 -0.420159 6 6 0 1.119591 1.221818 0.179576 7 1 0 -1.349971 2.154554 -0.328145 8 1 0 -1.554565 0.001169 -1.501142 9 1 0 1.554571 0.001172 -1.501140 10 1 0 1.119141 1.279703 1.264303 11 1 0 1.349968 2.154556 -0.328143 12 1 0 -1.119146 1.279702 1.264302 13 1 0 -1.326224 -2.145611 -0.358648 14 1 0 -1.128821 -1.304910 1.265227 15 1 0 1.128821 -1.304911 1.265226 16 1 0 1.326227 -2.145609 -0.358649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4265871 3.4748138 2.2456658 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1694234536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.95D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000933 0.000000 0.000000 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19627039. 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) = -234.542433404 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0102 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 0.003531156 -0.004547214 -0.005608481 2 6 -0.001432790 0.004583665 -0.001421791 3 6 0.003005293 -0.001798225 0.002701628 4 6 0.001522281 -0.001213613 0.003971522 5 6 0.000708595 0.003739387 -0.003255624 6 6 -0.007191705 -0.000319463 0.003574661 7 1 0.000793220 0.000137848 -0.000308635 8 1 -0.000926303 0.001148281 0.001820593 9 1 0.002184724 -0.000078286 -0.000843649 10 1 0.000971010 -0.001541939 -0.001039125 11 1 -0.000268958 0.000556658 0.000601044 12 1 -0.001643051 -0.000511251 0.001199678 13 1 -0.001667017 0.000724101 0.000330460 14 1 -0.001159835 0.000065439 0.000857840 15 1 0.000873364 -0.000736215 -0.000883460 16 1 0.000700014 -0.000209173 -0.001696661 ------------------------------------------------------------------- Cartesian Forces: Max 0.007191705 RMS 0.002285658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004072545 RMS 0.001147314 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04669 0.00557 0.01061 0.01444 0.01898 Eigenvalues --- 0.02277 0.02713 0.03792 0.04889 0.05043 Eigenvalues --- 0.05849 0.06118 0.06245 0.06629 0.06637 Eigenvalues --- 0.07852 0.07997 0.08172 0.08272 0.08773 Eigenvalues --- 0.08801 0.09419 0.14235 0.15108 0.15124 Eigenvalues --- 0.15362 0.19069 0.29434 0.34365 0.34396 Eigenvalues --- 0.34396 0.34399 0.34413 0.34416 0.34416 Eigenvalues --- 0.34422 0.34562 0.36862 0.38042 0.38927 Eigenvalues --- 0.40033 0.454701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D41 D5 1 0.63938 -0.51274 -0.15422 0.15422 -0.12465 D38 R10 R5 D33 D18 1 0.12465 -0.12089 -0.12089 0.11759 -0.11759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05228 0.11185 0.00685 -0.04669 2 R2 -0.57549 -0.51274 0.00000 0.00557 3 R3 0.00475 0.00071 -0.00461 0.01061 4 R4 0.00365 0.00378 0.00000 0.01444 5 R5 -0.04928 -0.12089 0.00000 0.01898 6 R6 0.00013 0.00425 -0.00096 0.02277 7 R7 0.59352 0.63938 -0.00051 0.02713 8 R8 -0.00409 -0.00414 0.00000 0.03792 9 R9 -0.00296 -0.00461 0.00223 0.04889 10 R10 -0.04928 -0.12089 0.00000 0.05043 11 R11 -0.00296 -0.00461 -0.00043 0.05849 12 R12 -0.00409 -0.00414 0.00000 0.06118 13 R13 0.05228 0.11185 0.00000 0.06245 14 R14 0.00013 0.00425 -0.00100 0.06629 15 R15 0.00365 0.00378 0.00000 0.06637 16 R16 0.00475 0.00071 0.00000 0.07852 17 A1 0.10116 0.10467 0.00065 0.07997 18 A2 -0.04439 -0.05597 -0.00119 0.08172 19 A3 -0.01133 -0.01263 0.00000 0.08272 20 A4 0.04178 -0.03081 0.00000 0.08773 21 A5 0.00782 0.10162 0.00082 0.08801 22 A6 -0.01961 -0.01545 -0.00020 0.09419 23 A7 0.00126 -0.00493 0.00181 0.14235 24 A8 -0.00680 0.00457 0.00000 0.15108 25 A9 0.00799 0.00880 0.00114 0.15124 26 A10 -0.11818 -0.10123 0.00000 0.15362 27 A11 0.03455 0.04526 0.00000 0.19069 28 A12 0.00262 -0.00643 0.00016 0.29434 29 A13 -0.03915 0.05907 0.00001 0.34365 30 A14 0.01504 -0.09060 0.00001 0.34396 31 A15 0.01440 0.00755 0.00000 0.34396 32 A16 -0.11818 -0.10123 0.00066 0.34399 33 A17 0.01504 -0.09060 0.00014 0.34413 34 A18 -0.03915 0.05907 0.00000 0.34416 35 A19 0.00262 -0.00643 0.00000 0.34416 36 A20 0.03455 0.04526 -0.00026 0.34422 37 A21 0.01440 0.00756 0.00000 0.34562 38 A22 0.00126 -0.00493 0.00385 0.36862 39 A23 0.00799 0.00881 0.00000 0.38042 40 A24 -0.00679 0.00457 0.00415 0.38927 41 A25 0.10116 0.10467 0.00000 0.40033 42 A26 0.00782 0.10162 0.00081 0.45470 43 A27 0.04178 -0.03081 0.000001000.00000 44 A28 -0.01133 -0.01263 0.000001000.00000 45 A29 -0.04439 -0.05597 0.000001000.00000 46 A30 -0.01961 -0.01545 0.000001000.00000 47 D1 0.07242 0.05085 0.000001000.00000 48 D2 0.06291 0.02129 0.000001000.00000 49 D3 0.17685 0.06117 0.000001000.00000 50 D4 0.16733 0.03161 0.000001000.00000 51 D5 0.00861 -0.12465 0.000001000.00000 52 D6 -0.00091 -0.15422 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00273 -0.02554 0.000001000.00000 55 D9 0.01126 -0.03088 0.000001000.00000 56 D10 -0.01126 0.03088 0.000001000.00000 57 D11 -0.01399 0.00534 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00273 0.02554 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01399 -0.00534 0.000001000.00000 62 D16 0.03805 0.05286 0.000001000.00000 63 D17 0.15187 0.03174 0.000001000.00000 64 D18 -0.01536 -0.11759 0.000001000.00000 65 D19 0.04484 0.08169 0.000001000.00000 66 D20 0.15866 0.06058 0.000001000.00000 67 D21 -0.00857 -0.08876 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00325 -0.03241 0.000001000.00000 70 D24 0.01214 -0.03639 0.000001000.00000 71 D25 -0.01214 0.03638 0.000001000.00000 72 D26 -0.01539 0.00398 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00325 0.03240 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01539 -0.00398 0.000001000.00000 77 D31 -0.03806 -0.05286 0.000001000.00000 78 D32 -0.04484 -0.08169 0.000001000.00000 79 D33 0.01536 0.11759 0.000001000.00000 80 D34 0.00857 0.08876 0.000001000.00000 81 D35 -0.15187 -0.03174 0.000001000.00000 82 D36 -0.15866 -0.06057 0.000001000.00000 83 D37 -0.07242 -0.05085 0.000001000.00000 84 D38 -0.00860 0.12465 0.000001000.00000 85 D39 -0.17684 -0.06117 0.000001000.00000 86 D40 -0.06290 -0.02129 0.000001000.00000 87 D41 0.00091 0.15422 0.000001000.00000 88 D42 -0.16733 -0.03161 0.000001000.00000 RFO step: Lambda0=9.832939909D-04 Lambda=-1.99457541D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02233183 RMS(Int)= 0.00156908 Iteration 2 RMS(Cart)= 0.00166791 RMS(Int)= 0.00091104 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00091104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63379 0.00400 0.00000 -0.00180 -0.00179 2.63199 R2 4.23144 -0.00407 0.00000 -0.04510 -0.04506 4.18638 R3 2.05351 -0.00025 0.00000 0.00038 0.00038 2.05389 R4 2.05275 0.00043 0.00000 0.00107 0.00107 2.05383 R5 2.61712 -0.00289 0.00000 0.01546 0.01546 2.63257 R6 2.05848 0.00113 0.00000 0.00353 0.00353 2.06200 R7 4.39704 0.00338 0.00000 -0.20948 -0.20951 4.18753 R8 2.05134 0.00023 0.00000 0.00254 0.00254 2.05388 R9 2.05129 0.00010 0.00000 0.00238 0.00238 2.05367 R10 2.61712 -0.00289 0.00000 0.01546 0.01546 2.63257 R11 2.05129 0.00010 0.00000 0.00238 0.00238 2.05367 R12 2.05134 0.00023 0.00000 0.00254 0.00254 2.05388 R13 2.63379 0.00400 0.00000 -0.00180 -0.00179 2.63199 R14 2.05848 0.00113 0.00000 0.00353 0.00353 2.06200 R15 2.05275 0.00043 0.00000 0.00107 0.00107 2.05383 R16 2.05351 -0.00025 0.00000 0.00038 0.00038 2.05389 A1 1.78820 0.00092 0.00000 0.01332 0.01336 1.80156 A2 2.10086 -0.00049 0.00000 -0.00803 -0.00804 2.09283 A3 2.06746 0.00030 0.00000 0.00763 0.00750 2.07496 A4 1.78442 -0.00049 0.00000 -0.00510 -0.00506 1.77936 A5 1.57038 0.00044 0.00000 0.00686 0.00671 1.57709 A6 2.00524 -0.00022 0.00000 -0.00674 -0.00673 1.99851 A7 2.14636 -0.00074 0.00000 -0.01228 -0.01242 2.13394 A8 2.04071 0.00090 0.00000 0.00440 0.00430 2.04501 A9 2.04469 -0.00016 0.00000 -0.00013 -0.00024 2.04445 A10 1.75730 0.00002 0.00000 0.04401 0.04398 1.80128 A11 2.10102 0.00024 0.00000 -0.00692 -0.01048 2.09054 A12 2.10557 -0.00071 0.00000 -0.02256 -0.02556 2.08002 A13 1.72135 0.00140 0.00000 0.04697 0.04688 1.76823 A14 1.53893 0.00026 0.00000 0.03998 0.04068 1.57961 A15 2.02126 -0.00014 0.00000 -0.01741 -0.02070 2.00057 A16 1.75731 0.00002 0.00000 0.04401 0.04398 1.80128 A17 1.53893 0.00026 0.00000 0.03998 0.04068 1.57961 A18 1.72136 0.00140 0.00000 0.04697 0.04688 1.76823 A19 2.10557 -0.00071 0.00000 -0.02256 -0.02556 2.08002 A20 2.10102 0.00024 0.00000 -0.00692 -0.01048 2.09054 A21 2.02126 -0.00014 0.00000 -0.01741 -0.02070 2.00057 A22 2.14636 -0.00074 0.00000 -0.01228 -0.01242 2.13394 A23 2.04469 -0.00016 0.00000 -0.00013 -0.00024 2.04445 A24 2.04071 0.00090 0.00000 0.00440 0.00430 2.04501 A25 1.78820 0.00092 0.00000 0.01332 0.01336 1.80156 A26 1.57038 0.00044 0.00000 0.00686 0.00671 1.57709 A27 1.78442 -0.00049 0.00000 -0.00510 -0.00506 1.77936 A28 2.06746 0.00030 0.00000 0.00763 0.00750 2.07496 A29 2.10086 -0.00049 0.00000 -0.00803 -0.00804 2.09283 A30 2.00524 -0.00022 0.00000 -0.00674 -0.00673 1.99851 D1 1.19211 -0.00038 0.00000 -0.06120 -0.06123 1.13089 D2 -1.60029 -0.00033 0.00000 -0.03513 -0.03512 -1.63541 D3 -3.12930 -0.00056 0.00000 -0.06180 -0.06184 3.09205 D4 0.36149 -0.00051 0.00000 -0.03573 -0.03573 0.32576 D5 -0.49820 -0.00151 0.00000 -0.07907 -0.07915 -0.57735 D6 2.99258 -0.00146 0.00000 -0.05300 -0.05304 2.93954 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.08046 -0.00053 0.00000 -0.01124 -0.01130 -2.09176 D9 2.18676 -0.00036 0.00000 -0.00543 -0.00545 2.18131 D10 -2.18676 0.00036 0.00000 0.00543 0.00544 -2.18131 D11 2.01596 -0.00017 0.00000 -0.00581 -0.00585 2.01011 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.08047 0.00053 0.00000 0.01124 0.01130 2.09176 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01596 0.00017 0.00000 0.00581 0.00585 -2.01011 D16 -1.17657 0.00085 0.00000 0.04565 0.04582 -1.13075 D17 -3.03904 -0.00096 0.00000 -0.03840 -0.03766 -3.07670 D18 0.46839 0.00100 0.00000 0.11454 0.11351 0.58190 D19 1.61509 0.00099 0.00000 0.02035 0.02057 1.63566 D20 -0.24737 -0.00082 0.00000 -0.06369 -0.06291 -0.31029 D21 -3.02314 0.00115 0.00000 0.08925 0.08826 -2.93488 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10935 -0.00067 0.00000 -0.01166 -0.01169 2.09766 D24 -2.15216 -0.00072 0.00000 -0.02138 -0.02173 -2.17389 D25 2.15217 0.00072 0.00000 0.02138 0.02173 2.17389 D26 -2.02167 0.00005 0.00000 0.00971 0.01004 -2.01163 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10934 0.00067 0.00000 0.01166 0.01169 -2.09766 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02168 -0.00005 0.00000 -0.00972 -0.01004 2.01163 D31 1.17657 -0.00085 0.00000 -0.04564 -0.04582 1.13075 D32 -1.61510 -0.00099 0.00000 -0.02035 -0.02056 -1.63566 D33 -0.46839 -0.00100 0.00000 -0.11454 -0.11351 -0.58190 D34 3.02313 -0.00115 0.00000 -0.08925 -0.08826 2.93487 D35 3.03903 0.00096 0.00000 0.03840 0.03766 3.07670 D36 0.24737 0.00082 0.00000 0.06369 0.06292 0.31029 D37 -1.19211 0.00038 0.00000 0.06120 0.06123 -1.13089 D38 0.49821 0.00151 0.00000 0.07907 0.07915 0.57735 D39 3.12930 0.00056 0.00000 0.06180 0.06183 -3.09205 D40 1.60029 0.00033 0.00000 0.03513 0.03512 1.63541 D41 -2.99258 0.00146 0.00000 0.05300 0.05304 -2.93954 D42 -0.36148 0.00051 0.00000 0.03573 0.03573 -0.32575 Item Value Threshold Converged? Maximum Force 0.004073 0.000015 NO RMS Force 0.001147 0.000010 NO Maximum Displacement 0.089163 0.000060 NO RMS Displacement 0.022757 0.000040 NO Predicted change in Energy=-6.411767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325670 -2.166940 1.499283 2 6 0 -1.052638 -0.817202 1.707916 3 6 0 -1.122897 0.122966 0.682309 4 6 0 0.489435 -0.512741 -0.698517 5 6 0 1.022818 -1.635510 -0.069539 6 6 0 0.286218 -2.802473 0.118835 7 1 0 -1.214393 -2.874991 2.316334 8 1 0 -0.446542 -0.560153 2.578097 9 1 0 1.883549 -1.478859 0.582569 10 1 0 -0.453322 -3.082638 -0.626687 11 1 0 0.724975 -3.639643 0.655426 12 1 0 -2.075164 -2.443181 0.762285 13 1 0 -0.842981 1.155135 0.876100 14 1 0 -1.861002 -0.005882 -0.104863 15 1 0 -0.234740 -0.647081 -1.497620 16 1 0 1.079596 0.397104 -0.770425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392792 0.000000 3 C 2.439720 1.393098 0.000000 4 C 3.295649 2.874301 2.215947 0.000000 5 C 2.873850 2.852453 2.874301 1.393098 0.000000 6 C 2.215338 2.873850 3.295649 2.439720 1.392792 7 H 1.086872 2.151937 3.415575 4.191966 3.497687 8 H 2.125669 1.091165 2.125587 3.408005 3.213313 9 H 3.407772 3.213314 3.408006 2.125587 1.091165 10 H 2.473710 3.307832 3.526712 2.738306 2.140931 11 H 2.661972 3.497687 4.191966 3.415576 2.151937 12 H 1.086837 2.140931 2.738306 3.526713 3.307833 13 H 3.414312 2.150811 1.086867 2.652652 3.487569 14 H 2.744091 2.144262 1.086757 2.476669 3.312606 15 H 3.532920 3.312606 2.476668 1.086757 2.144262 16 H 4.184639 3.487569 2.652652 1.086867 2.150811 6 7 8 9 10 6 C 0.000000 7 H 2.661972 0.000000 8 H 3.407771 2.452874 0.000000 9 H 2.125669 3.814757 3.202417 0.000000 10 H 1.086837 3.046920 4.078433 3.081457 0.000000 11 H 1.086872 2.665418 3.814757 2.452874 1.828238 12 H 2.473710 1.828238 3.081457 4.078434 2.229018 13 H 4.184639 4.295828 2.448708 3.802374 4.513195 14 H 3.532919 3.809473 3.083211 4.082143 3.423491 15 H 2.744092 4.524328 4.082142 3.083211 2.595812 16 H 3.414312 5.049463 3.802372 2.448708 3.805142 11 12 13 14 15 11 H 0.000000 12 H 3.046919 0.000000 13 H 5.049463 3.805142 0.000000 14 H 4.524327 2.595811 1.829376 0.000000 15 H 3.809473 3.423493 3.041790 2.235092 0.000000 16 H 4.295828 4.513195 2.642339 3.041791 1.829376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.107669 1.220077 0.177724 2 6 0 -1.426227 0.000205 -0.414137 3 6 0 -1.107973 -1.219642 0.178661 4 6 0 1.107974 -1.219642 0.178660 5 6 0 1.426227 0.000205 -0.414137 6 6 0 1.107668 1.220078 0.177725 7 1 0 -1.332710 2.148831 -0.340025 8 1 0 -1.601208 -0.000434 -1.491180 9 1 0 1.601209 -0.000433 -1.491180 10 1 0 1.114508 1.295272 1.261936 11 1 0 1.332709 2.148832 -0.340024 12 1 0 -1.114510 1.295272 1.261936 13 1 0 -1.321169 -2.146976 -0.346582 14 1 0 -1.117546 -1.300538 1.262361 15 1 0 1.117547 -1.300538 1.262361 16 1 0 1.321170 -2.146975 -0.346583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4397749 3.5582865 2.2782146 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0495772208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000740 0.000000 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19627039. 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) = -234.543061926 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0102 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 0.000111644 -0.000046648 -0.000319632 2 6 -0.000348614 0.000193777 -0.000359517 3 6 0.001012163 -0.000222434 0.000197525 4 6 0.000026696 0.000166088 0.001041437 5 6 -0.000224568 0.000144882 -0.000465709 6 6 -0.000315881 0.000121912 0.000046481 7 1 0.000191390 0.000033369 -0.000005851 8 1 -0.000347090 0.000085774 0.000130446 9 1 0.000174492 -0.000119872 -0.000316234 10 1 0.000145241 -0.000187950 -0.000082601 11 1 -0.000002629 0.000109868 0.000160312 12 1 -0.000161909 -0.000066849 0.000180453 13 1 -0.000436984 0.000071244 0.000082131 14 1 -0.000110882 -0.000012630 0.000171778 15 1 0.000157002 -0.000118254 -0.000057645 16 1 0.000129929 -0.000152278 -0.000403375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041437 RMS 0.000289298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419149 RMS 0.000144129 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04193 0.00559 0.01076 0.01386 0.01913 Eigenvalues --- 0.02485 0.02807 0.03945 0.04564 0.05144 Eigenvalues --- 0.05710 0.06323 0.06390 0.06500 0.06507 Eigenvalues --- 0.07776 0.07884 0.08126 0.08297 0.08728 Eigenvalues --- 0.08972 0.09653 0.14260 0.14976 0.14976 Eigenvalues --- 0.15819 0.19246 0.29184 0.34365 0.34396 Eigenvalues --- 0.34396 0.34399 0.34413 0.34416 0.34416 Eigenvalues --- 0.34422 0.34562 0.36812 0.37982 0.38798 Eigenvalues --- 0.40027 0.453681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D41 R5 1 0.65158 -0.51835 -0.13958 0.13958 -0.11627 R10 D5 D38 R13 R1 1 -0.11627 -0.11602 0.11602 0.11037 0.11037 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05065 0.11037 0.00033 -0.04193 2 R2 -0.58498 -0.51835 0.00000 0.00559 3 R3 0.00445 0.00103 -0.00081 0.01076 4 R4 0.00333 0.00417 0.00000 0.01386 5 R5 -0.05049 -0.11627 0.00000 0.01913 6 R6 0.00000 0.00359 -0.00007 0.02485 7 R7 0.58632 0.65158 0.00021 0.02807 8 R8 -0.00442 -0.00328 0.00000 0.03945 9 R9 -0.00330 -0.00402 0.00016 0.04564 10 R10 -0.05049 -0.11627 0.00000 0.05144 11 R11 -0.00330 -0.00402 -0.00017 0.05710 12 R12 -0.00442 -0.00328 0.00000 0.06323 13 R13 0.05065 0.11037 0.00000 0.06390 14 R14 0.00000 0.00359 0.00000 0.06500 15 R15 0.00333 0.00417 -0.00020 0.06507 16 R16 0.00445 0.00103 0.00000 0.07776 17 A1 0.10923 0.10536 -0.00005 0.07884 18 A2 -0.04527 -0.05590 -0.00013 0.08126 19 A3 -0.01207 -0.01952 0.00000 0.08297 20 A4 0.04178 -0.01056 0.00000 0.08728 21 A5 -0.00200 0.09222 0.00004 0.08972 22 A6 -0.01993 -0.01811 0.00013 0.09653 23 A7 0.00015 -0.00021 0.00043 0.14260 24 A8 -0.00685 0.00242 0.00000 0.14976 25 A9 0.00686 0.00522 0.00013 0.14976 26 A10 -0.11029 -0.10270 0.00000 0.15819 27 A11 0.04410 0.04621 0.00000 0.19246 28 A12 0.01192 0.00881 0.00024 0.29184 29 A13 -0.04200 0.05014 -0.00010 0.34365 30 A14 0.00353 -0.08345 0.00000 0.34396 31 A15 0.01960 0.01162 0.00000 0.34396 32 A16 -0.11028 -0.10270 0.00000 0.34399 33 A17 0.00353 -0.08345 -0.00003 0.34413 34 A18 -0.04200 0.05014 0.00000 0.34416 35 A19 0.01192 0.00882 0.00000 0.34416 36 A20 0.04410 0.04621 0.00000 0.34422 37 A21 0.01960 0.01162 0.00000 0.34562 38 A22 0.00015 -0.00021 0.00011 0.36812 39 A23 0.00686 0.00522 0.00000 0.37982 40 A24 -0.00685 0.00242 0.00043 0.38798 41 A25 0.10923 0.10536 0.00000 0.40027 42 A26 -0.00200 0.09222 -0.00065 0.45368 43 A27 0.04178 -0.01056 0.000001000.00000 44 A28 -0.01207 -0.01952 0.000001000.00000 45 A29 -0.04527 -0.05590 0.000001000.00000 46 A30 -0.01993 -0.01811 0.000001000.00000 47 D1 0.05578 0.04919 0.000001000.00000 48 D2 0.05388 0.02563 0.000001000.00000 49 D3 0.16445 0.08424 0.000001000.00000 50 D4 0.16256 0.06069 0.000001000.00000 51 D5 -0.00245 -0.11602 0.000001000.00000 52 D6 -0.00435 -0.13958 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00245 -0.02004 0.000001000.00000 55 D9 0.01406 -0.02215 0.000001000.00000 56 D10 -0.01406 0.02215 0.000001000.00000 57 D11 -0.01651 0.00210 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00245 0.02004 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01651 -0.00210 0.000001000.00000 62 D16 0.05371 0.05459 0.000001000.00000 63 D17 0.16305 0.04263 0.000001000.00000 64 D18 -0.00421 -0.10314 0.000001000.00000 65 D19 0.05284 0.07757 0.000001000.00000 66 D20 0.16218 0.06561 0.000001000.00000 67 D21 -0.00508 -0.08016 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00284 -0.02900 0.000001000.00000 70 D24 0.01368 -0.03067 0.000001000.00000 71 D25 -0.01368 0.03067 0.000001000.00000 72 D26 -0.01652 0.00167 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00284 0.02900 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01652 -0.00167 0.000001000.00000 77 D31 -0.05371 -0.05459 0.000001000.00000 78 D32 -0.05284 -0.07757 0.000001000.00000 79 D33 0.00421 0.10315 0.000001000.00000 80 D34 0.00508 0.08016 0.000001000.00000 81 D35 -0.16305 -0.04263 0.000001000.00000 82 D36 -0.16218 -0.06561 0.000001000.00000 83 D37 -0.05578 -0.04919 0.000001000.00000 84 D38 0.00246 0.11602 0.000001000.00000 85 D39 -0.16445 -0.08424 0.000001000.00000 86 D40 -0.05388 -0.02563 0.000001000.00000 87 D41 0.00435 0.13958 0.000001000.00000 88 D42 -0.16256 -0.06069 0.000001000.00000 RFO step: Lambda0=2.613429903D-06 Lambda=-6.72997374D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00533155 RMS(Int)= 0.00004476 Iteration 2 RMS(Cart)= 0.00004310 RMS(Int)= 0.00002829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63199 0.00005 0.00000 0.00055 0.00055 2.63254 R2 4.18638 -0.00008 0.00000 -0.02073 -0.02073 4.16565 R3 2.05389 -0.00001 0.00000 0.00024 0.00024 2.05413 R4 2.05383 0.00001 0.00000 0.00011 0.00011 2.05393 R5 2.63257 -0.00042 0.00000 0.00077 0.00077 2.63334 R6 2.06200 -0.00007 0.00000 0.00009 0.00009 2.06209 R7 4.18753 0.00021 0.00000 -0.02999 -0.02998 4.15755 R8 2.05388 -0.00003 0.00000 0.00019 0.00019 2.05407 R9 2.05367 -0.00005 0.00000 0.00012 0.00012 2.05379 R10 2.63257 -0.00042 0.00000 0.00077 0.00077 2.63334 R11 2.05367 -0.00005 0.00000 0.00012 0.00012 2.05379 R12 2.05388 -0.00003 0.00000 0.00019 0.00019 2.05407 R13 2.63199 0.00005 0.00000 0.00055 0.00055 2.63254 R14 2.06200 -0.00007 0.00000 0.00009 0.00009 2.06209 R15 2.05383 0.00001 0.00000 0.00011 0.00011 2.05393 R16 2.05389 -0.00001 0.00000 0.00024 0.00024 2.05413 A1 1.80156 0.00008 0.00000 0.00525 0.00524 1.80680 A2 2.09283 -0.00010 0.00000 -0.00322 -0.00323 2.08959 A3 2.07496 0.00007 0.00000 0.00056 0.00054 2.07550 A4 1.77936 0.00002 0.00000 0.00067 0.00068 1.78004 A5 1.57709 -0.00003 0.00000 0.00319 0.00318 1.58027 A6 1.99851 0.00000 0.00000 -0.00190 -0.00191 1.99659 A7 2.13394 0.00009 0.00000 -0.00176 -0.00177 2.13217 A8 2.04501 0.00001 0.00000 0.00027 0.00027 2.04528 A9 2.04445 -0.00009 0.00000 0.00015 0.00014 2.04459 A10 1.80128 0.00007 0.00000 0.00703 0.00702 1.80831 A11 2.09054 0.00000 0.00000 -0.00136 -0.00149 2.08905 A12 2.08002 -0.00015 0.00000 -0.00566 -0.00573 2.07429 A13 1.76823 0.00032 0.00000 0.01128 0.01127 1.77950 A14 1.57961 -0.00003 0.00000 0.00354 0.00358 1.58318 A15 2.00057 -0.00003 0.00000 -0.00412 -0.00420 1.99636 A16 1.80128 0.00007 0.00000 0.00703 0.00702 1.80831 A17 1.57961 -0.00003 0.00000 0.00355 0.00358 1.58318 A18 1.76823 0.00032 0.00000 0.01128 0.01127 1.77950 A19 2.08002 -0.00015 0.00000 -0.00566 -0.00573 2.07429 A20 2.09054 0.00000 0.00000 -0.00136 -0.00149 2.08905 A21 2.00057 -0.00003 0.00000 -0.00412 -0.00420 1.99636 A22 2.13394 0.00009 0.00000 -0.00176 -0.00177 2.13217 A23 2.04445 -0.00009 0.00000 0.00015 0.00014 2.04459 A24 2.04501 0.00001 0.00000 0.00027 0.00027 2.04528 A25 1.80156 0.00008 0.00000 0.00525 0.00524 1.80680 A26 1.57709 -0.00003 0.00000 0.00319 0.00318 1.58027 A27 1.77936 0.00002 0.00000 0.00067 0.00068 1.78004 A28 2.07496 0.00007 0.00000 0.00056 0.00054 2.07550 A29 2.09283 -0.00010 0.00000 -0.00322 -0.00323 2.08959 A30 1.99851 0.00000 0.00000 -0.00190 -0.00191 1.99659 D1 1.13089 -0.00020 0.00000 -0.01245 -0.01246 1.11843 D2 -1.63541 -0.00019 0.00000 -0.00845 -0.00845 -1.64386 D3 3.09205 -0.00016 0.00000 -0.00943 -0.00944 3.08261 D4 0.32576 -0.00015 0.00000 -0.00543 -0.00543 0.32032 D5 -0.57735 -0.00023 0.00000 -0.01950 -0.01950 -0.59685 D6 2.93954 -0.00022 0.00000 -0.01550 -0.01550 2.92404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09176 -0.00007 0.00000 -0.00220 -0.00221 -2.09397 D9 2.18131 -0.00006 0.00000 -0.00107 -0.00107 2.18024 D10 -2.18131 0.00006 0.00000 0.00107 0.00107 -2.18024 D11 2.01011 -0.00001 0.00000 -0.00113 -0.00114 2.00897 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09176 0.00007 0.00000 0.00220 0.00221 2.09397 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01011 0.00001 0.00000 0.00113 0.00114 -2.00897 D16 -1.13075 0.00021 0.00000 0.01156 0.01157 -1.11918 D17 -3.07670 -0.00024 0.00000 -0.00683 -0.00680 -3.08350 D18 0.58190 0.00016 0.00000 0.01818 0.01815 0.60006 D19 1.63566 0.00022 0.00000 0.00759 0.00759 1.64325 D20 -0.31029 -0.00023 0.00000 -0.01080 -0.01078 -0.32107 D21 -2.93488 0.00017 0.00000 0.01421 0.01418 -2.92070 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09766 -0.00015 0.00000 -0.00387 -0.00389 2.09377 D24 -2.17389 -0.00016 0.00000 -0.00611 -0.00615 -2.18004 D25 2.17389 0.00016 0.00000 0.00611 0.00615 2.18004 D26 -2.01163 0.00001 0.00000 0.00225 0.00226 -2.00937 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09766 0.00015 0.00000 0.00386 0.00389 -2.09377 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01163 -0.00001 0.00000 -0.00225 -0.00226 2.00937 D31 1.13075 -0.00021 0.00000 -0.01156 -0.01157 1.11918 D32 -1.63566 -0.00022 0.00000 -0.00759 -0.00759 -1.64325 D33 -0.58190 -0.00016 0.00000 -0.01818 -0.01815 -0.60006 D34 2.93487 -0.00017 0.00000 -0.01421 -0.01418 2.92070 D35 3.07670 0.00024 0.00000 0.00683 0.00680 3.08350 D36 0.31029 0.00023 0.00000 0.01080 0.01078 0.32107 D37 -1.13089 0.00020 0.00000 0.01245 0.01246 -1.11843 D38 0.57735 0.00023 0.00000 0.01950 0.01950 0.59685 D39 -3.09205 0.00016 0.00000 0.00943 0.00944 -3.08261 D40 1.63541 0.00019 0.00000 0.00845 0.00845 1.64386 D41 -2.93954 0.00022 0.00000 0.01550 0.01549 -2.92404 D42 -0.32575 0.00015 0.00000 0.00543 0.00543 -0.32032 Item Value Threshold Converged? Maximum Force 0.000419 0.000015 NO RMS Force 0.000144 0.000010 NO Maximum Displacement 0.021519 0.000060 NO RMS Displacement 0.005331 0.000040 NO Predicted change in Energy=-3.248172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321811 -2.167634 1.495305 2 6 0 -1.055138 -0.816888 1.707550 3 6 0 -1.115159 0.121626 0.679229 4 6 0 0.485627 -0.509529 -0.691710 5 6 0 1.022765 -1.636160 -0.072000 6 6 0 0.282095 -2.800020 0.121694 7 1 0 -1.209825 -2.874206 2.313707 8 1 0 -0.457929 -0.558245 2.583442 9 1 0 1.889862 -1.483929 0.572756 10 1 0 -0.455064 -3.084201 -0.624751 11 1 0 0.722653 -3.636141 0.658701 12 1 0 -2.073958 -2.445905 0.761697 13 1 0 -0.846675 1.156002 0.877936 14 1 0 -1.856205 -0.006805 -0.105332 15 1 0 -0.235833 -0.645683 -1.493045 16 1 0 1.081840 0.395630 -0.773676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393082 0.000000 3 C 2.439139 1.393505 0.000000 4 C 3.286211 2.867905 2.200079 0.000000 5 C 2.869834 2.855816 2.867905 1.393505 0.000000 6 C 2.204367 2.869834 3.286211 2.439139 1.393082 7 H 1.086999 2.150329 3.414014 4.183156 3.494111 8 H 2.126139 1.091211 2.126077 3.408709 3.225791 9 H 3.410776 3.225791 3.408709 2.126077 1.091211 10 H 2.466979 3.307631 3.523268 2.741954 2.141572 11 H 2.652594 3.494111 4.183156 3.414014 2.150329 12 H 1.086895 2.141572 2.741954 3.523268 3.307631 13 H 3.413716 2.150352 1.086969 2.648172 3.491899 14 H 2.741678 2.141141 1.086821 2.465918 3.308229 15 H 3.525042 3.308229 2.465918 1.086821 2.141141 16 H 4.182838 3.491899 2.648172 1.086969 2.150352 6 7 8 9 10 6 C 0.000000 7 H 2.652594 0.000000 8 H 3.410776 2.449853 0.000000 9 H 2.126139 3.817308 3.226743 0.000000 10 H 1.086895 3.041102 4.083254 3.081163 0.000000 11 H 1.086999 2.655948 3.817308 2.449853 1.827267 12 H 2.466979 1.827267 3.081163 4.083254 2.224966 13 H 4.182838 4.293705 2.449188 3.814579 4.515612 14 H 3.525042 3.806777 3.080385 4.083469 3.421017 15 H 2.741678 4.517338 4.083469 3.080385 2.597762 16 H 3.413716 5.047325 3.814578 2.449188 3.807029 11 12 13 14 15 11 H 0.000000 12 H 3.041101 0.000000 13 H 5.047326 3.807029 0.000000 14 H 4.517337 2.597762 1.827043 0.000000 15 H 3.806777 3.421018 3.039859 2.226997 0.000000 16 H 4.293705 4.515612 2.650501 3.039860 1.827043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.102184 1.219604 0.176978 2 6 0 -1.427908 -0.000054 -0.412102 3 6 0 -1.100039 -1.219533 0.177158 4 6 0 1.100040 -1.219533 0.177158 5 6 0 1.427908 -0.000054 -0.412102 6 6 0 1.102184 1.219604 0.176978 7 1 0 -1.327974 2.146853 -0.343403 8 1 0 -1.613372 -0.000592 -1.487436 9 1 0 1.613372 -0.000591 -1.487436 10 1 0 1.112483 1.299125 1.260911 11 1 0 1.327974 2.146853 -0.343403 12 1 0 -1.112483 1.299125 1.260911 13 1 0 -1.325251 -2.146851 -0.343287 14 1 0 -1.113499 -1.298637 1.261013 15 1 0 1.113499 -1.298637 1.261013 16 1 0 1.325251 -2.146851 -0.343288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450913 3.5744519 2.2842940 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2554695677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000224 0.000000 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19627039. 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) = -234.543091910 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0102 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 -0.000272981 0.000105966 0.000336008 2 6 0.000064791 -0.000235104 0.000077701 3 6 0.000047166 0.000194980 -0.000175588 4 6 -0.000080600 0.000245356 -0.000066170 5 6 -0.000031494 -0.000197137 0.000160165 6 6 0.000364978 -0.000145568 -0.000210357 7 1 0.000036906 -0.000013849 0.000001594 8 1 -0.000055690 -0.000058693 -0.000019490 9 1 -0.000038906 -0.000065311 -0.000033867 10 1 -0.000015482 0.000028171 0.000033454 11 1 -0.000006508 0.000003268 0.000038775 12 1 0.000043006 0.000005109 -0.000016638 13 1 -0.000010424 0.000042911 0.000015802 14 1 0.000007436 0.000013794 -0.000099669 15 1 -0.000085057 0.000050258 -0.000020451 16 1 0.000032857 0.000025847 -0.000021268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364978 RMS 0.000122176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341480 RMS 0.000073587 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04162 0.00560 0.01125 0.01373 0.01915 Eigenvalues --- 0.02245 0.02747 0.03965 0.04542 0.04739 Eigenvalues --- 0.05151 0.06317 0.06325 0.06406 0.06548 Eigenvalues --- 0.07763 0.07874 0.08092 0.08310 0.08740 Eigenvalues --- 0.09009 0.09609 0.11752 0.14954 0.14955 Eigenvalues --- 0.15915 0.19291 0.27086 0.34363 0.34396 Eigenvalues --- 0.34396 0.34398 0.34414 0.34416 0.34416 Eigenvalues --- 0.34422 0.34562 0.36215 0.37974 0.38056 Eigenvalues --- 0.40029 0.438401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D41 D33 1 0.64513 -0.51835 -0.12298 0.12298 0.11959 D18 R5 R10 D5 D38 1 -0.11959 -0.11691 -0.11691 -0.10841 0.10841 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05048 0.10680 -0.00030 -0.04162 2 R2 -0.58619 -0.51835 0.00000 0.00560 3 R3 0.00443 0.00082 0.00009 0.01125 4 R4 0.00331 0.00419 0.00000 0.01373 5 R5 -0.05055 -0.11691 0.00000 0.01915 6 R6 0.00000 0.00343 0.00005 0.02245 7 R7 0.58546 0.64513 0.00001 0.02747 8 R8 -0.00444 -0.00404 0.00000 0.03965 9 R9 -0.00332 -0.00441 0.00003 0.04542 10 R10 -0.05055 -0.11691 -0.00012 0.04739 11 R11 -0.00332 -0.00441 0.00000 0.05151 12 R12 -0.00444 -0.00404 0.00000 0.06317 13 R13 0.05048 0.10680 0.00004 0.06325 14 R14 0.00000 0.00343 0.00000 0.06406 15 R15 0.00331 0.00419 0.00000 0.06548 16 R16 0.00443 0.00082 0.00000 0.07763 17 A1 0.11006 0.09993 -0.00005 0.07874 18 A2 -0.04585 -0.05098 0.00006 0.08092 19 A3 -0.01267 -0.02253 0.00000 0.08310 20 A4 0.04202 -0.02156 0.00000 0.08740 21 A5 -0.00296 0.09894 -0.00006 0.09009 22 A6 -0.02028 -0.01671 0.00004 0.09609 23 A7 -0.00003 -0.00406 0.00005 0.11752 24 A8 -0.00675 0.00209 0.00008 0.14954 25 A9 0.00669 0.00637 0.00000 0.14955 26 A10 -0.10956 -0.10685 0.00000 0.15915 27 A11 0.04595 0.04997 0.00000 0.19291 28 A12 0.01306 0.01882 0.00037 0.27086 29 A13 -0.04214 0.02357 0.00012 0.34363 30 A14 0.00239 -0.08763 0.00000 0.34396 31 A15 0.02047 0.01930 0.00000 0.34396 32 A16 -0.10956 -0.10685 -0.00002 0.34398 33 A17 0.00239 -0.08762 0.00003 0.34414 34 A18 -0.04214 0.02357 0.00000 0.34416 35 A19 0.01306 0.01882 0.00000 0.34416 36 A20 0.04595 0.04997 0.00001 0.34422 37 A21 0.02047 0.01930 0.00000 0.34562 38 A22 -0.00003 -0.00406 -0.00031 0.36215 39 A23 0.00670 0.00638 0.00000 0.37974 40 A24 -0.00675 0.00209 -0.00023 0.38056 41 A25 0.11006 0.09993 0.00000 0.40029 42 A26 -0.00296 0.09894 0.00018 0.43840 43 A27 0.04202 -0.02156 0.000001000.00000 44 A28 -0.01267 -0.02253 0.000001000.00000 45 A29 -0.04585 -0.05098 0.000001000.00000 46 A30 -0.02028 -0.01671 0.000001000.00000 47 D1 0.05405 0.06106 0.000001000.00000 48 D2 0.05292 0.04649 0.000001000.00000 49 D3 0.16298 0.08042 0.000001000.00000 50 D4 0.16185 0.06584 0.000001000.00000 51 D5 -0.00363 -0.10841 0.000001000.00000 52 D6 -0.00476 -0.12298 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00247 -0.01954 0.000001000.00000 55 D9 0.01447 -0.02364 0.000001000.00000 56 D10 -0.01447 0.02363 0.000001000.00000 57 D11 -0.01694 0.00409 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00247 0.01954 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01694 -0.00409 0.000001000.00000 62 D16 0.05510 0.04170 0.000001000.00000 63 D17 0.16370 0.06391 0.000001000.00000 64 D18 -0.00278 -0.11959 0.000001000.00000 65 D19 0.05347 0.05539 0.000001000.00000 66 D20 0.16207 0.07761 0.000001000.00000 67 D21 -0.00441 -0.10590 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00259 -0.02197 0.000001000.00000 70 D24 0.01427 -0.02047 0.000001000.00000 71 D25 -0.01427 0.02047 0.000001000.00000 72 D26 -0.01686 -0.00150 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00259 0.02197 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01686 0.00150 0.000001000.00000 77 D31 -0.05510 -0.04169 0.000001000.00000 78 D32 -0.05348 -0.05539 0.000001000.00000 79 D33 0.00278 0.11959 0.000001000.00000 80 D34 0.00441 0.10590 0.000001000.00000 81 D35 -0.16370 -0.06391 0.000001000.00000 82 D36 -0.16207 -0.07760 0.000001000.00000 83 D37 -0.05404 -0.06106 0.000001000.00000 84 D38 0.00364 0.10841 0.000001000.00000 85 D39 -0.16298 -0.08042 0.000001000.00000 86 D40 -0.05292 -0.04649 0.000001000.00000 87 D41 0.00476 0.12298 0.000001000.00000 88 D42 -0.16185 -0.06584 0.000001000.00000 RFO step: Lambda0=2.157450796D-06 Lambda=-2.51739980D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073925 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 -0.00004 0.00000 0.00050 0.00050 2.63305 R2 4.16565 0.00027 0.00000 0.00031 0.00031 4.16596 R3 2.05413 0.00001 0.00000 0.00001 0.00001 2.05414 R4 2.05393 -0.00002 0.00000 -0.00002 -0.00002 2.05392 R5 2.63334 0.00034 0.00000 -0.00010 -0.00010 2.63324 R6 2.06209 -0.00006 0.00000 -0.00005 -0.00005 2.06204 R7 4.15755 -0.00007 0.00000 0.00712 0.00712 4.16467 R8 2.05407 0.00004 0.00000 0.00004 0.00004 2.05412 R9 2.05379 0.00007 0.00000 0.00009 0.00009 2.05389 R10 2.63334 0.00034 0.00000 -0.00010 -0.00010 2.63324 R11 2.05379 0.00007 0.00000 0.00009 0.00009 2.05389 R12 2.05407 0.00004 0.00000 0.00004 0.00004 2.05412 R13 2.63254 -0.00004 0.00000 0.00050 0.00050 2.63305 R14 2.06209 -0.00006 0.00000 -0.00005 -0.00005 2.06204 R15 2.05393 -0.00002 0.00000 -0.00002 -0.00002 2.05392 R16 2.05413 0.00001 0.00000 0.00001 0.00001 2.05414 A1 1.80680 -0.00005 0.00000 -0.00021 -0.00021 1.80658 A2 2.08959 0.00001 0.00000 0.00005 0.00005 2.08964 A3 2.07550 0.00001 0.00000 -0.00017 -0.00017 2.07533 A4 1.78004 0.00002 0.00000 0.00011 0.00011 1.78015 A5 1.58027 -0.00003 0.00000 0.00020 0.00020 1.58047 A6 1.99659 0.00001 0.00000 0.00008 0.00008 1.99667 A7 2.13217 0.00017 0.00000 0.00073 0.00073 2.13290 A8 2.04528 -0.00013 0.00000 -0.00036 -0.00036 2.04492 A9 2.04459 -0.00004 0.00000 0.00019 0.00019 2.04478 A10 1.80831 -0.00002 0.00000 -0.00149 -0.00149 1.80682 A11 2.08905 -0.00001 0.00000 0.00058 0.00058 2.08963 A12 2.07429 0.00005 0.00000 0.00095 0.00095 2.07524 A13 1.77950 0.00003 0.00000 -0.00048 -0.00048 1.77902 A14 1.58318 -0.00005 0.00000 -0.00199 -0.00199 1.58119 A15 1.99636 -0.00001 0.00000 0.00053 0.00052 1.99689 A16 1.80831 -0.00002 0.00000 -0.00149 -0.00149 1.80682 A17 1.58318 -0.00005 0.00000 -0.00199 -0.00199 1.58119 A18 1.77950 0.00003 0.00000 -0.00048 -0.00048 1.77902 A19 2.07429 0.00005 0.00000 0.00095 0.00095 2.07524 A20 2.08905 -0.00001 0.00000 0.00058 0.00058 2.08963 A21 1.99636 -0.00001 0.00000 0.00053 0.00052 1.99689 A22 2.13217 0.00017 0.00000 0.00073 0.00073 2.13290 A23 2.04459 -0.00004 0.00000 0.00019 0.00019 2.04478 A24 2.04528 -0.00013 0.00000 -0.00036 -0.00036 2.04492 A25 1.80680 -0.00005 0.00000 -0.00021 -0.00021 1.80658 A26 1.58027 -0.00003 0.00000 0.00020 0.00020 1.58047 A27 1.78004 0.00002 0.00000 0.00011 0.00011 1.78015 A28 2.07550 0.00001 0.00000 -0.00017 -0.00017 2.07533 A29 2.08959 0.00001 0.00000 0.00005 0.00005 2.08964 A30 1.99659 0.00001 0.00000 0.00008 0.00008 1.99667 D1 1.11843 -0.00003 0.00000 0.00171 0.00171 1.12014 D2 -1.64386 -0.00005 0.00000 -0.00001 -0.00001 -1.64387 D3 3.08261 -0.00003 0.00000 0.00171 0.00171 3.08433 D4 0.32032 -0.00005 0.00000 -0.00001 -0.00001 0.32032 D5 -0.59685 0.00003 0.00000 0.00165 0.00165 -0.59520 D6 2.92404 0.00001 0.00000 -0.00007 -0.00007 2.92397 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09397 0.00001 0.00000 0.00015 0.00015 -2.09382 D9 2.18024 0.00000 0.00000 0.00001 0.00001 2.18025 D10 -2.18024 0.00000 0.00000 -0.00001 -0.00001 -2.18025 D11 2.00897 0.00000 0.00000 0.00014 0.00014 2.00911 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09397 -0.00001 0.00000 -0.00015 -0.00015 2.09382 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00897 0.00000 0.00000 -0.00014 -0.00014 -2.00911 D16 -1.11918 0.00002 0.00000 -0.00107 -0.00107 -1.12025 D17 -3.08350 0.00000 0.00000 0.00031 0.00031 -3.08319 D18 0.60006 -0.00003 0.00000 -0.00400 -0.00401 0.59605 D19 1.64325 0.00002 0.00000 0.00053 0.00053 1.64379 D20 -0.32107 0.00000 0.00000 0.00192 0.00192 -0.31915 D21 -2.92070 -0.00004 0.00000 -0.00240 -0.00240 -2.92310 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09377 0.00003 0.00000 0.00019 0.00019 2.09397 D24 -2.18004 0.00001 0.00000 0.00020 0.00020 -2.17984 D25 2.18004 -0.00001 0.00000 -0.00020 -0.00020 2.17984 D26 -2.00937 0.00002 0.00000 -0.00001 -0.00001 -2.00938 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09377 -0.00003 0.00000 -0.00019 -0.00019 -2.09397 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00937 -0.00002 0.00000 0.00001 0.00001 2.00938 D31 1.11918 -0.00002 0.00000 0.00107 0.00107 1.12025 D32 -1.64325 -0.00002 0.00000 -0.00053 -0.00053 -1.64379 D33 -0.60006 0.00003 0.00000 0.00400 0.00401 -0.59605 D34 2.92070 0.00004 0.00000 0.00240 0.00240 2.92309 D35 3.08350 0.00000 0.00000 -0.00031 -0.00031 3.08319 D36 0.32107 0.00000 0.00000 -0.00192 -0.00192 0.31915 D37 -1.11843 0.00003 0.00000 -0.00171 -0.00171 -1.12014 D38 0.59685 -0.00003 0.00000 -0.00165 -0.00165 0.59520 D39 -3.08261 0.00003 0.00000 -0.00171 -0.00171 -3.08433 D40 1.64386 0.00005 0.00000 0.00001 0.00001 1.64387 D41 -2.92404 -0.00001 0.00000 0.00007 0.00007 -2.92397 D42 -0.32032 0.00005 0.00000 0.00000 0.00000 -0.32032 Item Value Threshold Converged? Maximum Force 0.000341 0.000015 NO RMS Force 0.000074 0.000010 NO Maximum Displacement 0.002751 0.000060 NO RMS Displacement 0.000739 0.000040 NO Predicted change in Energy=-1.796933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321874 -2.167924 1.495498 2 6 0 -1.054961 -0.816919 1.707543 3 6 0 -1.116615 0.122453 0.680173 4 6 0 0.486915 -0.509784 -0.693115 5 6 0 1.022735 -1.636111 -0.071830 6 6 0 0.282152 -2.800357 0.121783 7 1 0 -1.209944 -2.874418 2.313985 8 1 0 -0.457659 -0.558591 2.583431 9 1 0 1.889692 -1.484102 0.573121 10 1 0 -0.454838 -3.084506 -0.624826 11 1 0 0.722822 -3.636467 0.658730 12 1 0 -2.074167 -2.446040 0.761995 13 1 0 -0.847633 1.156761 0.878682 14 1 0 -1.856123 -0.006480 -0.105824 15 1 0 -0.236148 -0.645200 -1.493197 16 1 0 1.082890 0.395597 -0.774647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393348 0.000000 3 C 2.439818 1.393453 0.000000 4 C 3.288035 2.869647 2.203849 0.000000 5 C 2.869936 2.855532 2.869647 1.393453 0.000000 6 C 2.204533 2.869936 3.288034 2.439818 1.393348 7 H 1.087006 2.150603 3.414570 4.184910 3.494334 8 H 2.126128 1.091184 2.126132 3.410331 3.225372 9 H 3.410652 3.225373 3.410332 2.126132 1.091184 10 H 2.467316 3.307876 3.524990 2.742399 2.141699 11 H 2.652845 3.494335 4.184910 3.414570 2.150603 12 H 1.086885 2.141699 2.742399 3.524992 3.307876 13 H 3.414512 2.150676 1.086991 2.651213 3.493119 14 H 2.742535 2.141723 1.086871 2.467398 3.308274 15 H 3.525590 3.308274 2.467397 1.086871 2.141723 16 H 4.184267 3.493118 2.651214 1.086991 2.150676 6 7 8 9 10 6 C 0.000000 7 H 2.652845 0.000000 8 H 3.410652 2.449814 0.000000 9 H 2.126127 3.817241 3.226139 0.000000 10 H 1.086885 3.041534 4.083279 3.081102 0.000000 11 H 1.087006 2.656346 3.817242 2.449814 1.827310 12 H 2.467316 1.827310 3.081102 4.083279 2.225564 13 H 4.184267 4.294388 2.449629 3.815819 4.516986 14 H 3.525589 3.807636 3.081010 4.083561 3.421579 15 H 2.742535 4.518000 4.083560 3.081010 2.598481 16 H 3.414512 5.048736 3.815817 2.449629 3.807646 11 12 13 14 15 11 H 0.000000 12 H 3.041534 0.000000 13 H 5.048737 3.807646 0.000000 14 H 4.517998 2.598481 1.827412 0.000000 15 H 3.807636 3.421582 3.040852 2.226451 0.000000 16 H 4.294387 4.516987 2.653259 3.040853 1.827412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.102267 1.219922 0.177076 2 6 0 -1.427766 0.000002 -0.412216 3 6 0 -1.101924 -1.219896 0.177180 4 6 0 1.101925 -1.219896 0.177179 5 6 0 1.427766 0.000003 -0.412215 6 6 0 1.102266 1.219923 0.177076 7 1 0 -1.328174 2.147190 -0.343235 8 1 0 -1.613070 -0.000126 -1.487551 9 1 0 1.613070 -0.000124 -1.487550 10 1 0 1.112781 1.299219 1.261014 11 1 0 1.328173 2.147191 -0.343233 12 1 0 -1.112783 1.299219 1.261014 13 1 0 -1.326629 -2.147198 -0.343559 14 1 0 -1.113225 -1.299262 1.261090 15 1 0 1.113226 -1.299263 1.261089 16 1 0 1.326630 -2.147197 -0.343561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429608 3.5717776 2.2827423 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2033383469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543092213 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0102 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 -0.000091481 0.000094124 0.000122599 2 6 -0.000068673 -0.000022033 -0.000076140 3 6 0.000013363 -0.000019484 0.000085901 4 6 0.000068967 -0.000041407 0.000038272 5 6 -0.000074195 -0.000019854 -0.000071405 6 6 0.000155849 -0.000003391 -0.000089224 7 1 0.000046346 0.000004778 -0.000005911 8 1 -0.000050869 -0.000013866 -0.000021673 9 1 -0.000022455 -0.000025068 -0.000046006 10 1 0.000003878 0.000004061 0.000012585 11 1 -0.000006094 0.000025455 0.000039003 12 1 0.000012884 0.000000512 0.000004874 13 1 -0.000017768 0.000001318 0.000023705 14 1 0.000015650 0.000010068 -0.000012980 15 1 -0.000008493 0.000019580 0.000007700 16 1 0.000023093 -0.000014793 -0.000011300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155849 RMS 0.000049259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114135 RMS 0.000031524 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03779 0.00560 0.00985 0.01375 0.01914 Eigenvalues --- 0.02184 0.02529 0.03959 0.04342 0.04715 Eigenvalues --- 0.05149 0.06291 0.06322 0.06403 0.06540 Eigenvalues --- 0.07763 0.07855 0.08085 0.08309 0.08741 Eigenvalues --- 0.09007 0.09598 0.11274 0.14962 0.14965 Eigenvalues --- 0.15902 0.19287 0.26462 0.34363 0.34395 Eigenvalues --- 0.34396 0.34396 0.34414 0.34416 0.34416 Eigenvalues --- 0.34423 0.34562 0.36010 0.37975 0.38006 Eigenvalues --- 0.40029 0.437301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D41 D6 R5 1 0.66077 -0.49871 0.12079 -0.12079 -0.12032 R10 D33 D18 D38 D5 1 -0.12032 0.11720 -0.11719 0.11523 -0.11522 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05052 0.09775 -0.00001 -0.03779 2 R2 -0.58583 -0.49871 0.00000 0.00560 3 R3 0.00443 0.00060 0.00003 0.00985 4 R4 0.00331 0.00247 0.00000 0.01375 5 R5 -0.05052 -0.12032 0.00000 0.01914 6 R6 0.00000 -0.00084 -0.00003 0.02184 7 R7 0.58583 0.66077 0.00001 0.02529 8 R8 -0.00443 -0.00390 0.00000 0.03959 9 R9 -0.00331 -0.00473 0.00002 0.04342 10 R10 -0.05052 -0.12032 -0.00003 0.04715 11 R11 -0.00331 -0.00473 0.00000 0.05149 12 R12 -0.00443 -0.00390 -0.00001 0.06291 13 R13 0.05052 0.09775 0.00000 0.06322 14 R14 0.00000 -0.00084 0.00000 0.06403 15 R15 0.00331 0.00247 0.00000 0.06540 16 R16 0.00443 0.00060 0.00000 0.07763 17 A1 0.10979 0.10308 -0.00002 0.07855 18 A2 -0.04583 -0.05323 0.00001 0.08085 19 A3 -0.01270 -0.02160 0.00000 0.08309 20 A4 0.04206 -0.02235 0.00000 0.08741 21 A5 -0.00270 0.09306 -0.00001 0.09007 22 A6 -0.02029 -0.01357 0.00000 0.09598 23 A7 0.00001 0.00405 0.00012 0.11274 24 A8 -0.00674 -0.00521 -0.00001 0.14962 25 A9 0.00673 0.00285 0.00000 0.14965 26 A10 -0.10980 -0.10346 0.00000 0.15902 27 A11 0.04575 0.04164 0.00000 0.19287 28 A12 0.01275 0.02771 0.00015 0.26462 29 A13 -0.04208 0.02903 0.00000 0.34363 30 A14 0.00271 -0.09940 -0.00002 0.34395 31 A15 0.02029 0.01977 0.00000 0.34396 32 A16 -0.10980 -0.10346 0.00000 0.34396 33 A17 0.00271 -0.09940 0.00000 0.34414 34 A18 -0.04208 0.02903 0.00000 0.34416 35 A19 0.01275 0.02771 0.00000 0.34416 36 A20 0.04575 0.04164 -0.00001 0.34423 37 A21 0.02029 0.01977 0.00000 0.34562 38 A22 0.00001 0.00405 -0.00009 0.36010 39 A23 0.00673 0.00285 0.00000 0.37975 40 A24 -0.00674 -0.00521 0.00002 0.38006 41 A25 0.10979 0.10308 0.00000 0.40029 42 A26 -0.00270 0.09306 -0.00019 0.43730 43 A27 0.04206 -0.02235 0.000001000.00000 44 A28 -0.01270 -0.02160 0.000001000.00000 45 A29 -0.04583 -0.05323 0.000001000.00000 46 A30 -0.02029 -0.01357 0.000001000.00000 47 D1 0.05456 0.04940 0.000001000.00000 48 D2 0.05319 0.04384 0.000001000.00000 49 D3 0.16337 0.06891 0.000001000.00000 50 D4 0.16199 0.06334 0.000001000.00000 51 D5 -0.00324 -0.11522 0.000001000.00000 52 D6 -0.00461 -0.12079 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 -0.00248 -0.01931 0.000001000.00000 55 D9 0.01439 -0.02515 0.000001000.00000 56 D10 -0.01439 0.02514 0.000001000.00000 57 D11 -0.01687 0.00583 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00248 0.01930 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01687 -0.00584 0.000001000.00000 62 D16 0.05455 0.05322 0.000001000.00000 63 D17 0.16338 0.07037 0.000001000.00000 64 D18 -0.00324 -0.11719 0.000001000.00000 65 D19 0.05318 0.05715 0.000001000.00000 66 D20 0.16201 0.07430 0.000001000.00000 67 D21 -0.00461 -0.11326 0.000001000.00000 68 D22 0.00000 -0.00001 0.000001000.00000 69 D23 -0.00253 -0.01499 0.000001000.00000 70 D24 0.01433 -0.01514 0.000001000.00000 71 D25 -0.01433 0.01512 0.000001000.00000 72 D26 -0.01686 0.00013 0.000001000.00000 73 D27 0.00000 -0.00001 0.000001000.00000 74 D28 0.00253 0.01498 0.000001000.00000 75 D29 0.00000 -0.00001 0.000001000.00000 76 D30 0.01686 -0.00015 0.000001000.00000 77 D31 -0.05455 -0.05321 0.000001000.00000 78 D32 -0.05318 -0.05714 0.000001000.00000 79 D33 0.00324 0.11720 0.000001000.00000 80 D34 0.00461 0.11327 0.000001000.00000 81 D35 -0.16338 -0.07036 0.000001000.00000 82 D36 -0.16201 -0.07429 0.000001000.00000 83 D37 -0.05456 -0.04940 0.000001000.00000 84 D38 0.00324 0.11523 0.000001000.00000 85 D39 -0.16336 -0.06890 0.000001000.00000 86 D40 -0.05319 -0.04383 0.000001000.00000 87 D41 0.00461 0.12079 0.000001000.00000 88 D42 -0.16199 -0.06334 0.000001000.00000 RFO step: Lambda0=3.818599294D-09 Lambda=-5.04726889D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031828 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 -0.00008 0.00000 -0.00024 -0.00024 2.63281 R2 4.16596 0.00011 0.00000 0.00189 0.00189 4.16785 R3 2.05414 0.00000 0.00000 -0.00002 -0.00002 2.05412 R4 2.05392 -0.00001 0.00000 -0.00004 -0.00004 2.05387 R5 2.63324 -0.00006 0.00000 -0.00017 -0.00017 2.63307 R6 2.06204 -0.00005 0.00000 -0.00006 -0.00006 2.06198 R7 4.16467 0.00008 0.00000 0.00168 0.00168 4.16635 R8 2.05412 0.00000 0.00000 -0.00002 -0.00002 2.05410 R9 2.05389 0.00000 0.00000 -0.00004 -0.00004 2.05385 R10 2.63324 -0.00006 0.00000 -0.00017 -0.00017 2.63307 R11 2.05389 0.00000 0.00000 -0.00004 -0.00004 2.05385 R12 2.05412 0.00000 0.00000 -0.00002 -0.00002 2.05410 R13 2.63305 -0.00008 0.00000 -0.00024 -0.00024 2.63281 R14 2.06204 -0.00005 0.00000 -0.00006 -0.00006 2.06198 R15 2.05392 -0.00001 0.00000 -0.00004 -0.00004 2.05387 R16 2.05414 0.00000 0.00000 -0.00002 -0.00002 2.05412 A1 1.80658 0.00000 0.00000 -0.00022 -0.00022 1.80637 A2 2.08964 -0.00001 0.00000 0.00006 0.00006 2.08970 A3 2.07533 0.00001 0.00000 0.00012 0.00012 2.07545 A4 1.78015 0.00000 0.00000 -0.00010 -0.00010 1.78005 A5 1.58047 -0.00002 0.00000 -0.00039 -0.00039 1.58009 A6 1.99667 0.00001 0.00000 0.00019 0.00019 1.99686 A7 2.13290 0.00007 0.00000 0.00020 0.00020 2.13310 A8 2.04492 -0.00004 0.00000 -0.00003 -0.00003 2.04490 A9 2.04478 -0.00003 0.00000 0.00005 0.00005 2.04483 A10 1.80682 0.00000 0.00000 -0.00018 -0.00018 1.80664 A11 2.08963 -0.00002 0.00000 -0.00004 -0.00004 2.08959 A12 2.07524 0.00002 0.00000 0.00027 0.00027 2.07551 A13 1.77902 0.00004 0.00000 0.00010 0.00010 1.77912 A14 1.58119 -0.00003 0.00000 -0.00068 -0.00068 1.58051 A15 1.99689 0.00000 0.00000 0.00016 0.00016 1.99704 A16 1.80682 0.00000 0.00000 -0.00018 -0.00018 1.80664 A17 1.58119 -0.00003 0.00000 -0.00068 -0.00068 1.58051 A18 1.77902 0.00004 0.00000 0.00010 0.00010 1.77912 A19 2.07524 0.00002 0.00000 0.00027 0.00027 2.07551 A20 2.08963 -0.00002 0.00000 -0.00004 -0.00004 2.08959 A21 1.99689 0.00000 0.00000 0.00016 0.00016 1.99704 A22 2.13290 0.00007 0.00000 0.00020 0.00020 2.13310 A23 2.04478 -0.00003 0.00000 0.00005 0.00005 2.04483 A24 2.04492 -0.00004 0.00000 -0.00003 -0.00003 2.04490 A25 1.80658 0.00000 0.00000 -0.00022 -0.00022 1.80637 A26 1.58047 -0.00002 0.00000 -0.00039 -0.00039 1.58009 A27 1.78015 0.00000 0.00000 -0.00010 -0.00010 1.78005 A28 2.07533 0.00001 0.00000 0.00012 0.00012 2.07545 A29 2.08964 -0.00001 0.00000 0.00006 0.00006 2.08970 A30 1.99667 0.00001 0.00000 0.00019 0.00019 1.99686 D1 1.12014 -0.00004 0.00000 0.00030 0.00030 1.12044 D2 -1.64387 -0.00003 0.00000 -0.00037 -0.00037 -1.64425 D3 3.08433 -0.00004 0.00000 0.00006 0.00006 3.08438 D4 0.32032 -0.00003 0.00000 -0.00062 -0.00062 0.31970 D5 -0.59520 -0.00001 0.00000 0.00085 0.00085 -0.59435 D6 2.92397 0.00000 0.00000 0.00018 0.00018 2.92415 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09382 0.00000 0.00000 0.00002 0.00002 -2.09380 D9 2.18025 -0.00001 0.00000 -0.00007 -0.00007 2.18018 D10 -2.18025 0.00001 0.00000 0.00007 0.00007 -2.18017 D11 2.00911 0.00000 0.00000 0.00009 0.00009 2.00921 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09382 0.00000 0.00000 -0.00002 -0.00002 2.09381 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00911 0.00000 0.00000 -0.00009 -0.00009 -2.00920 D16 -1.12025 0.00004 0.00000 -0.00032 -0.00032 -1.12058 D17 -3.08319 0.00000 0.00000 -0.00030 -0.00030 -3.08349 D18 0.59605 0.00001 0.00000 -0.00115 -0.00115 0.59490 D19 1.64379 0.00002 0.00000 0.00034 0.00034 1.64412 D20 -0.31915 -0.00001 0.00000 0.00036 0.00036 -0.31879 D21 -2.92310 -0.00001 0.00000 -0.00049 -0.00049 -2.92359 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09397 0.00001 0.00000 0.00006 0.00007 2.09403 D24 -2.17984 0.00001 0.00000 0.00007 0.00007 -2.17976 D25 2.17984 -0.00001 0.00000 -0.00007 -0.00007 2.17977 D26 -2.00938 0.00000 0.00000 -0.00001 -0.00001 -2.00939 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09397 -0.00001 0.00000 -0.00006 -0.00006 -2.09403 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00938 0.00000 0.00000 0.00001 0.00001 2.00939 D31 1.12025 -0.00004 0.00000 0.00032 0.00032 1.12058 D32 -1.64379 -0.00002 0.00000 -0.00034 -0.00034 -1.64413 D33 -0.59605 -0.00001 0.00000 0.00115 0.00115 -0.59490 D34 2.92309 0.00001 0.00000 0.00049 0.00049 2.92358 D35 3.08319 0.00000 0.00000 0.00030 0.00030 3.08349 D36 0.31915 0.00001 0.00000 -0.00036 -0.00036 0.31879 D37 -1.12014 0.00004 0.00000 -0.00030 -0.00030 -1.12044 D38 0.59520 0.00001 0.00000 -0.00085 -0.00085 0.59435 D39 -3.08433 0.00004 0.00000 -0.00006 -0.00006 -3.08438 D40 1.64387 0.00003 0.00000 0.00037 0.00037 1.64424 D41 -2.92397 0.00000 0.00000 -0.00018 -0.00018 -2.92415 D42 -0.32032 0.00003 0.00000 0.00062 0.00062 -0.31970 Item Value Threshold Converged? Maximum Force 0.000114 0.000015 NO RMS Force 0.000032 0.000010 NO Maximum Displacement 0.000798 0.000060 NO RMS Displacement 0.000318 0.000040 NO Predicted change in Energy=-2.504531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322231 -2.167755 1.495806 2 6 0 -1.055117 -0.816883 1.707625 3 6 0 -1.116953 0.122552 0.680447 4 6 0 0.487224 -0.509940 -0.693395 5 6 0 1.022833 -1.636175 -0.071966 6 6 0 0.282522 -2.800475 0.121467 7 1 0 -1.210160 -2.874223 2.314279 8 1 0 -0.458038 -0.558532 2.583622 9 1 0 1.889912 -1.484280 0.572799 10 1 0 -0.454761 -3.084499 -0.624869 11 1 0 0.723182 -3.636500 0.658529 12 1 0 -2.074207 -2.445987 0.762054 13 1 0 -0.848012 1.156835 0.879088 14 1 0 -1.855903 -0.006517 -0.106026 15 1 0 -0.236358 -0.645065 -1.493029 16 1 0 1.083312 0.395356 -0.774926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393223 0.000000 3 C 2.439765 1.393361 0.000000 4 C 3.288629 2.870179 2.204738 0.000000 5 C 2.870507 2.855881 2.870179 1.393361 0.000000 6 C 2.205533 2.870507 3.288628 2.439765 1.393223 7 H 1.086994 2.150515 3.414492 4.185337 3.494737 8 H 2.125976 1.091155 2.126057 3.410971 3.225902 9 H 3.411296 3.225902 3.410972 2.126057 1.091155 10 H 2.467830 3.308026 3.525269 2.742332 2.141642 11 H 2.653670 3.494738 4.185337 3.414492 2.150515 12 H 1.086864 2.141642 2.742332 3.525272 3.308027 13 H 3.414399 2.150565 1.086981 2.652112 3.493632 14 H 2.742557 2.141794 1.086851 2.467526 3.308182 15 H 3.525739 3.308183 2.467526 1.086851 2.141794 16 H 4.184781 3.493631 2.652112 1.086981 2.150564 6 7 8 9 10 6 C 0.000000 7 H 2.653670 0.000000 8 H 3.411297 2.449624 0.000000 9 H 2.125975 3.817740 3.226963 0.000000 10 H 1.086864 3.041946 4.083495 3.081006 0.000000 11 H 1.086994 2.657139 3.817742 2.449624 1.827394 12 H 2.467830 1.827394 3.081006 4.083496 2.225726 13 H 4.184781 4.294223 2.449489 3.816481 4.517238 14 H 3.525736 3.807703 3.081064 4.083591 3.421457 15 H 2.742558 4.518078 4.083591 3.081064 2.598507 16 H 3.414399 5.049093 3.816478 2.449489 3.807568 11 12 13 14 15 11 H 0.000000 12 H 3.041945 0.000000 13 H 5.049095 3.807568 0.000000 14 H 4.518076 2.598506 1.827479 0.000000 15 H 3.807703 3.421463 3.041037 2.225859 0.000000 16 H 4.294223 4.517241 2.654360 3.041039 1.827479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.102767 1.219890 0.177084 2 6 0 -1.427940 0.000015 -0.412185 3 6 0 -1.102368 -1.219875 0.177160 4 6 0 1.102370 -1.219874 0.177158 5 6 0 1.427941 0.000017 -0.412185 6 6 0 1.102765 1.219891 0.177086 7 1 0 -1.328571 2.147128 -0.343299 8 1 0 -1.613481 -0.000057 -1.487450 9 1 0 1.613482 -0.000053 -1.487450 10 1 0 1.112861 1.299163 1.261008 11 1 0 1.328568 2.147130 -0.343296 12 1 0 -1.112865 1.299164 1.261006 13 1 0 -1.327179 -2.147094 -0.343659 14 1 0 -1.112928 -1.299342 1.261051 15 1 0 1.112931 -1.299343 1.261049 16 1 0 1.327181 -2.147092 -0.343663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4431847 3.5700771 2.2820797 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1890986139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543092602 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0102 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 -0.000080183 0.000023856 0.000099163 2 6 -0.000062076 -0.000005451 -0.000048470 3 6 0.000049362 0.000016564 0.000041731 4 6 0.000041847 0.000019530 0.000048164 5 6 -0.000042569 -0.000013136 -0.000065171 6 6 0.000104599 -0.000048998 -0.000059097 7 1 0.000041806 -0.000003204 -0.000008402 8 1 -0.000040089 -0.000001267 -0.000009014 9 1 -0.000006350 -0.000014568 -0.000037907 10 1 -0.000000093 -0.000005342 0.000007515 11 1 -0.000011418 0.000017788 0.000037189 12 1 0.000004597 -0.000007184 0.000003499 13 1 -0.000014552 0.000006793 0.000009709 14 1 -0.000007156 0.000012591 0.000004531 15 1 0.000009778 0.000005901 -0.000009966 16 1 0.000012497 -0.000003873 -0.000013475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104599 RMS 0.000036346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088783 RMS 0.000023288 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03514 0.00560 0.00789 0.01375 0.01914 Eigenvalues --- 0.01988 0.02571 0.03957 0.04248 0.04737 Eigenvalues --- 0.05148 0.06270 0.06324 0.06402 0.06537 Eigenvalues --- 0.07762 0.07818 0.08095 0.08309 0.08742 Eigenvalues --- 0.09037 0.09562 0.10245 0.14968 0.14971 Eigenvalues --- 0.15898 0.19286 0.25341 0.34361 0.34392 Eigenvalues --- 0.34396 0.34396 0.34414 0.34416 0.34416 Eigenvalues --- 0.34423 0.34562 0.35704 0.37977 0.37980 Eigenvalues --- 0.40030 0.433771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D38 D5 D41 1 0.62328 -0.54121 0.14858 -0.14855 0.12390 D6 R10 R5 A25 A1 1 -0.12387 -0.11583 -0.11583 0.11184 0.11183 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05052 0.10031 -0.00002 -0.03514 2 R2 -0.58585 -0.54121 0.00000 0.00560 3 R3 0.00443 0.00116 0.00006 0.00789 4 R4 0.00331 0.00229 0.00000 0.01375 5 R5 -0.05053 -0.11583 0.00000 0.01914 6 R6 0.00000 -0.00253 0.00003 0.01988 7 R7 0.58581 0.62328 0.00001 0.02571 8 R8 -0.00443 -0.00302 0.00000 0.03957 9 R9 -0.00331 -0.00379 0.00002 0.04248 10 R10 -0.05052 -0.11583 0.00000 0.04737 11 R11 -0.00331 -0.00379 0.00000 0.05148 12 R12 -0.00443 -0.00302 -0.00001 0.06270 13 R13 0.05052 0.10031 0.00000 0.06324 14 R14 0.00000 -0.00253 0.00000 0.06402 15 R15 0.00331 0.00229 0.00000 0.06537 16 R16 0.00443 0.00116 0.00000 0.07762 17 A1 0.10982 0.11183 -0.00002 0.07818 18 A2 -0.04580 -0.05607 -0.00001 0.08095 19 A3 -0.01265 -0.02259 0.00000 0.08309 20 A4 0.04206 -0.02558 0.00000 0.08742 21 A5 -0.00272 0.10125 0.00001 0.09037 22 A6 -0.02026 -0.01669 -0.00003 0.09562 23 A7 0.00000 0.00695 -0.00008 0.10245 24 A8 -0.00675 -0.01162 0.00000 0.14968 25 A9 0.00674 -0.00326 0.00000 0.14971 26 A10 -0.10979 -0.09587 0.00000 0.15898 27 A11 0.04573 0.03858 0.00000 0.19286 28 A12 0.01268 0.02610 0.00016 0.25341 29 A13 -0.04208 0.02684 0.00000 0.34361 30 A14 0.00271 -0.08796 -0.00001 0.34392 31 A15 0.02026 0.01570 0.00000 0.34396 32 A16 -0.10979 -0.09588 0.00000 0.34396 33 A17 0.00271 -0.08796 0.00001 0.34414 34 A18 -0.04208 0.02684 0.00000 0.34416 35 A19 0.01268 0.02610 0.00000 0.34416 36 A20 0.04573 0.03859 0.00000 0.34423 37 A21 0.02026 0.01570 0.00000 0.34562 38 A22 0.00000 0.00695 -0.00007 0.35704 39 A23 0.00674 -0.00326 0.00000 0.37977 40 A24 -0.00675 -0.01162 0.00004 0.37980 41 A25 0.10982 0.11184 0.00000 0.40030 42 A26 -0.00273 0.10124 -0.00004 0.43377 43 A27 0.04206 -0.02558 0.000001000.00000 44 A28 -0.01265 -0.02259 0.000001000.00000 45 A29 -0.04580 -0.05607 0.000001000.00000 46 A30 -0.02026 -0.01669 0.000001000.00000 47 D1 0.05453 0.03066 0.000001000.00000 48 D2 0.05317 0.05534 0.000001000.00000 49 D3 0.16336 0.05100 0.000001000.00000 50 D4 0.16200 0.07568 0.000001000.00000 51 D5 -0.00327 -0.14855 0.000001000.00000 52 D6 -0.00463 -0.12387 0.000001000.00000 53 D7 0.00000 -0.00004 0.000001000.00000 54 D8 -0.00246 -0.02184 0.000001000.00000 55 D9 0.01440 -0.02605 0.000001000.00000 56 D10 -0.01440 0.02596 0.000001000.00000 57 D11 -0.01686 0.00417 0.000001000.00000 58 D12 0.00000 -0.00004 0.000001000.00000 59 D13 0.00246 0.02175 0.000001000.00000 60 D14 0.00000 -0.00004 0.000001000.00000 61 D15 0.01686 -0.00426 0.000001000.00000 62 D16 0.05458 0.07258 0.000001000.00000 63 D17 0.16341 0.08855 0.000001000.00000 64 D18 -0.00324 -0.08030 0.000001000.00000 65 D19 0.05320 0.04620 0.000001000.00000 66 D20 0.16203 0.06217 0.000001000.00000 67 D21 -0.00462 -0.10668 0.000001000.00000 68 D22 0.00000 -0.00005 0.000001000.00000 69 D23 -0.00250 -0.01218 0.000001000.00000 70 D24 0.01434 -0.01404 0.000001000.00000 71 D25 -0.01434 0.01394 0.000001000.00000 72 D26 -0.01684 0.00180 0.000001000.00000 73 D27 0.00000 -0.00005 0.000001000.00000 74 D28 0.00250 0.01208 0.000001000.00000 75 D29 0.00000 -0.00005 0.000001000.00000 76 D30 0.01684 -0.00190 0.000001000.00000 77 D31 -0.05458 -0.07253 0.000001000.00000 78 D32 -0.05320 -0.04615 0.000001000.00000 79 D33 0.00323 0.08035 0.000001000.00000 80 D34 0.00462 0.10672 0.000001000.00000 81 D35 -0.16341 -0.08850 0.000001000.00000 82 D36 -0.16203 -0.06213 0.000001000.00000 83 D37 -0.05452 -0.03062 0.000001000.00000 84 D38 0.00328 0.14858 0.000001000.00000 85 D39 -0.16335 -0.05097 0.000001000.00000 86 D40 -0.05317 -0.05530 0.000001000.00000 87 D41 0.00463 0.12390 0.000001000.00000 88 D42 -0.16200 -0.07565 0.000001000.00000 RFO step: Lambda0=9.811337919D-09 Lambda=-7.51956185D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072217 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00000 0.00000 0.00004 0.00004 2.63285 R2 4.16785 0.00009 0.00000 0.00347 0.00347 4.17132 R3 2.05412 0.00000 0.00000 -0.00003 -0.00003 2.05409 R4 2.05387 0.00000 0.00000 -0.00004 -0.00004 2.05384 R5 2.63307 0.00000 0.00000 -0.00019 -0.00019 2.63288 R6 2.06198 -0.00003 0.00000 -0.00003 -0.00003 2.06195 R7 4.16635 0.00006 0.00000 0.00432 0.00432 4.17067 R8 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R9 2.05385 0.00000 0.00000 -0.00005 -0.00005 2.05380 R10 2.63307 0.00000 0.00000 -0.00019 -0.00019 2.63288 R11 2.05385 0.00000 0.00000 -0.00005 -0.00005 2.05380 R12 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R13 2.63281 0.00000 0.00000 0.00004 0.00004 2.63285 R14 2.06198 -0.00003 0.00000 -0.00003 -0.00003 2.06195 R15 2.05387 0.00000 0.00000 -0.00004 -0.00004 2.05384 R16 2.05412 0.00000 0.00000 -0.00003 -0.00003 2.05409 A1 1.80637 -0.00001 0.00000 -0.00045 -0.00045 1.80592 A2 2.08970 0.00000 0.00000 0.00007 0.00007 2.08976 A3 2.07545 0.00001 0.00000 0.00046 0.00046 2.07590 A4 1.78005 0.00000 0.00000 -0.00062 -0.00063 1.77943 A5 1.58009 -0.00002 0.00000 -0.00057 -0.00057 1.57952 A6 1.99686 0.00000 0.00000 0.00034 0.00034 1.99720 A7 2.13310 0.00008 0.00000 0.00069 0.00069 2.13379 A8 2.04490 -0.00004 0.00000 -0.00007 -0.00007 2.04483 A9 2.04483 -0.00004 0.00000 -0.00009 -0.00009 2.04474 A10 1.80664 0.00000 0.00000 -0.00059 -0.00059 1.80604 A11 2.08959 -0.00001 0.00000 0.00018 0.00018 2.08977 A12 2.07551 0.00000 0.00000 0.00023 0.00023 2.07574 A13 1.77912 0.00003 0.00000 0.00042 0.00042 1.77955 A14 1.58051 -0.00001 0.00000 -0.00088 -0.00088 1.57963 A15 1.99704 0.00000 0.00000 0.00013 0.00013 1.99717 A16 1.80664 0.00000 0.00000 -0.00059 -0.00059 1.80604 A17 1.58051 -0.00001 0.00000 -0.00088 -0.00088 1.57963 A18 1.77912 0.00003 0.00000 0.00043 0.00042 1.77955 A19 2.07551 0.00000 0.00000 0.00023 0.00023 2.07574 A20 2.08959 -0.00001 0.00000 0.00018 0.00018 2.08977 A21 1.99704 0.00000 0.00000 0.00013 0.00013 1.99717 A22 2.13310 0.00008 0.00000 0.00069 0.00069 2.13379 A23 2.04483 -0.00004 0.00000 -0.00009 -0.00009 2.04474 A24 2.04490 -0.00004 0.00000 -0.00007 -0.00007 2.04483 A25 1.80637 -0.00001 0.00000 -0.00045 -0.00045 1.80592 A26 1.58009 -0.00002 0.00000 -0.00057 -0.00057 1.57952 A27 1.78005 0.00000 0.00000 -0.00063 -0.00063 1.77943 A28 2.07545 0.00001 0.00000 0.00046 0.00045 2.07590 A29 2.08970 0.00000 0.00000 0.00007 0.00007 2.08977 A30 1.99686 0.00000 0.00000 0.00034 0.00034 1.99720 D1 1.12044 -0.00003 0.00000 0.00075 0.00075 1.12119 D2 -1.64425 -0.00002 0.00000 -0.00083 -0.00083 -1.64507 D3 3.08438 -0.00004 0.00000 -0.00032 -0.00032 3.08406 D4 0.31970 -0.00003 0.00000 -0.00190 -0.00190 0.31780 D5 -0.59435 -0.00001 0.00000 0.00155 0.00155 -0.59280 D6 2.92415 0.00000 0.00000 -0.00003 -0.00003 2.92412 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09380 -0.00001 0.00000 -0.00024 -0.00024 -2.09405 D9 2.18018 -0.00001 0.00000 -0.00039 -0.00039 2.17979 D10 -2.18017 0.00001 0.00000 0.00039 0.00039 -2.17978 D11 2.00921 0.00000 0.00000 0.00015 0.00015 2.00936 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09381 0.00001 0.00000 0.00025 0.00025 2.09405 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00920 0.00000 0.00000 -0.00014 -0.00014 -2.00935 D16 -1.12058 0.00003 0.00000 -0.00068 -0.00068 -1.12126 D17 -3.08349 0.00000 0.00000 -0.00087 -0.00087 -3.08437 D18 0.59490 0.00002 0.00000 -0.00201 -0.00201 0.59289 D19 1.64412 0.00002 0.00000 0.00090 0.00090 1.64502 D20 -0.31879 -0.00001 0.00000 0.00071 0.00071 -0.31809 D21 -2.92359 0.00001 0.00000 -0.00043 -0.00043 -2.92401 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09403 0.00000 0.00000 -0.00010 -0.00010 2.09393 D24 -2.17976 0.00000 0.00000 -0.00013 -0.00013 -2.17989 D25 2.17977 0.00000 0.00000 0.00013 0.00013 2.17990 D26 -2.00939 0.00000 0.00000 0.00003 0.00003 -2.00936 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09403 0.00000 0.00000 0.00010 0.00010 -2.09392 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00939 0.00000 0.00000 -0.00003 -0.00003 2.00937 D31 1.12058 -0.00003 0.00000 0.00068 0.00068 1.12125 D32 -1.64413 -0.00002 0.00000 -0.00090 -0.00090 -1.64503 D33 -0.59490 -0.00002 0.00000 0.00201 0.00201 -0.59289 D34 2.92358 -0.00001 0.00000 0.00042 0.00042 2.92401 D35 3.08349 0.00000 0.00000 0.00087 0.00087 3.08437 D36 0.31879 0.00001 0.00000 -0.00071 -0.00071 0.31808 D37 -1.12044 0.00003 0.00000 -0.00075 -0.00075 -1.12120 D38 0.59435 0.00001 0.00000 -0.00155 -0.00155 0.59280 D39 -3.08438 0.00004 0.00000 0.00032 0.00032 -3.08407 D40 1.64424 0.00002 0.00000 0.00082 0.00082 1.64507 D41 -2.92415 0.00000 0.00000 0.00003 0.00003 -2.92412 D42 -0.31970 0.00003 0.00000 0.00190 0.00190 -0.31780 Item Value Threshold Converged? Maximum Force 0.000089 0.000015 NO RMS Force 0.000023 0.000010 NO Maximum Displacement 0.002355 0.000060 NO RMS Displacement 0.000722 0.000040 NO Predicted change in Energy=-3.710417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323009 -2.167666 1.496328 2 6 0 -1.055437 -0.816797 1.707716 3 6 0 -1.117708 0.123118 0.681137 4 6 0 0.488133 -0.510028 -0.694127 5 6 0 1.022970 -1.636270 -0.072267 6 6 0 0.283077 -2.800912 0.120845 7 1 0 -1.210117 -2.874121 2.314681 8 1 0 -0.458842 -0.558384 2.584004 9 1 0 1.890367 -1.484631 0.572103 10 1 0 -0.454658 -3.085052 -0.624969 11 1 0 0.723584 -3.636543 0.658618 12 1 0 -2.074535 -2.446373 0.762326 13 1 0 -0.849088 1.157415 0.880123 14 1 0 -1.855933 -0.006107 -0.105955 15 1 0 -0.236118 -0.644758 -1.493187 16 1 0 1.084559 0.395022 -0.775874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393243 0.000000 3 C 2.440159 1.393263 0.000000 4 C 3.290303 2.871509 2.207023 0.000000 5 C 2.871670 2.856510 2.871509 1.393263 0.000000 6 C 2.207366 2.871671 3.290301 2.440159 1.393243 7 H 1.086980 2.150562 3.414740 4.186397 3.495208 8 H 2.125938 1.091139 2.125901 3.412513 3.226977 9 H 3.412699 3.226977 3.412516 2.125901 1.091139 10 H 2.468913 3.308676 3.526742 2.743062 2.141924 11 H 2.654788 3.495210 4.186397 3.414740 2.150562 12 H 1.086843 2.141924 2.743062 3.526748 3.308678 13 H 3.414744 2.150582 1.086979 2.654579 3.495185 14 H 2.742929 2.141824 1.086825 2.468710 3.308572 15 H 3.526724 3.308574 2.468709 1.086825 2.141825 16 H 4.186485 3.495183 2.654580 1.086979 2.150581 6 7 8 9 10 6 C 0.000000 7 H 2.654789 0.000000 8 H 3.412702 2.449406 0.000000 9 H 2.125938 3.818411 3.228694 0.000000 10 H 1.086843 3.042491 4.084309 3.081148 0.000000 11 H 1.086980 2.657637 3.818417 2.449407 1.827565 12 H 2.468912 1.827565 3.081149 4.084309 2.226320 13 H 4.186485 4.294367 2.449381 3.818363 4.518784 14 H 3.526718 3.808158 3.081031 4.084184 3.422404 15 H 2.742930 4.518694 4.084184 3.081031 2.599346 16 H 3.414743 5.050184 3.818357 2.449380 3.808265 11 12 13 14 15 11 H 0.000000 12 H 3.042487 0.000000 13 H 5.050187 3.808265 0.000000 14 H 4.518689 2.599345 1.827531 0.000000 15 H 3.808159 3.422416 3.042394 2.226227 0.000000 16 H 4.294367 4.518789 2.657547 3.042398 1.827531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.103685 1.220080 0.177104 2 6 0 -1.428255 -0.000014 -0.412091 3 6 0 -1.103510 -1.220079 0.177115 4 6 0 1.103514 -1.220076 0.177111 5 6 0 1.428255 -0.000009 -0.412091 6 6 0 1.103681 1.220083 0.177108 7 1 0 -1.328821 2.147163 -0.343815 8 1 0 -1.614347 -0.000076 -1.487245 9 1 0 1.614347 -0.000067 -1.487244 10 1 0 1.113156 1.299747 1.260985 11 1 0 1.328816 2.147168 -0.343808 12 1 0 -1.113163 1.299749 1.260982 13 1 0 -1.328771 -2.147204 -0.343672 14 1 0 -1.113110 -1.299597 1.260984 15 1 0 1.113117 -1.299599 1.260980 16 1 0 1.328776 -2.147199 -0.343680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421802 3.5664183 2.2802573 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1388101218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543092935 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0102 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 0.000036324 0.000056917 0.000030196 2 6 -0.000088148 -0.000024527 -0.000026570 3 6 0.000040404 -0.000025795 0.000021093 4 6 0.000005979 -0.000012213 0.000050581 5 6 -0.000029143 -0.000047775 -0.000077102 6 6 0.000049008 0.000051916 0.000019317 7 1 0.000012137 0.000003358 -0.000004339 8 1 -0.000019469 -0.000008405 -0.000007623 9 1 -0.000009281 -0.000012422 -0.000016348 10 1 0.000008776 -0.000000539 -0.000002099 11 1 -0.000003242 0.000009442 0.000008858 12 1 -0.000002633 0.000003982 0.000007666 13 1 0.000016085 -0.000007253 0.000000186 14 1 -0.000013864 0.000009284 -0.000004190 15 1 0.000000880 0.000003440 -0.000016810 16 1 -0.000003813 0.000000592 0.000017185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088148 RMS 0.000027887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070312 RMS 0.000015882 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03614 0.00559 0.00877 0.01376 0.01859 Eigenvalues --- 0.01912 0.02484 0.03953 0.04310 0.04987 Eigenvalues --- 0.05146 0.06293 0.06328 0.06399 0.06532 Eigenvalues --- 0.07761 0.07776 0.08095 0.08309 0.08743 Eigenvalues --- 0.08918 0.09215 0.09752 0.14977 0.14979 Eigenvalues --- 0.15889 0.19285 0.23792 0.34358 0.34393 Eigenvalues --- 0.34396 0.34396 0.34413 0.34416 0.34416 Eigenvalues --- 0.34424 0.34562 0.35420 0.37899 0.37980 Eigenvalues --- 0.40032 0.432081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D38 D5 D34 1 0.60478 -0.55107 0.13871 -0.13867 0.12199 D21 R10 R5 D41 D6 1 -0.12193 -0.11530 -0.11530 0.10924 -0.10920 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05052 0.09654 -0.00002 -0.03614 2 R2 -0.58587 -0.55107 0.00000 0.00559 3 R3 0.00443 0.00096 -0.00001 0.00877 4 R4 0.00331 0.00253 0.00000 0.01376 5 R5 -0.05053 -0.11530 -0.00002 0.01859 6 R6 0.00000 -0.00189 0.00000 0.01912 7 R7 0.58580 0.60478 -0.00002 0.02484 8 R8 -0.00443 -0.00370 0.00000 0.03953 9 R9 -0.00331 -0.00324 0.00000 0.04310 10 R10 -0.05053 -0.11530 -0.00002 0.04987 11 R11 -0.00332 -0.00324 0.00000 0.05146 12 R12 -0.00444 -0.00370 0.00000 0.06293 13 R13 0.05052 0.09654 0.00000 0.06328 14 R14 0.00000 -0.00189 0.00000 0.06399 15 R15 0.00331 0.00253 0.00000 0.06532 16 R16 0.00443 0.00096 0.00000 0.07761 17 A1 0.10983 0.10875 -0.00002 0.07776 18 A2 -0.04568 -0.05192 0.00001 0.08095 19 A3 -0.01255 -0.02705 0.00000 0.08309 20 A4 0.04208 -0.02384 0.00000 0.08743 21 A5 -0.00279 0.10371 0.00003 0.08918 22 A6 -0.02019 -0.01681 -0.00003 0.09215 23 A7 0.00000 -0.00133 -0.00002 0.09752 24 A8 -0.00675 -0.00934 0.00000 0.14977 25 A9 0.00675 0.00085 -0.00001 0.14979 26 A10 -0.10978 -0.09768 0.00000 0.15889 27 A11 0.04570 0.04136 0.00000 0.19285 28 A12 0.01258 0.02983 0.00005 0.23792 29 A13 -0.04208 0.00532 0.00002 0.34358 30 A14 0.00272 -0.08793 0.00000 0.34393 31 A15 0.02020 0.02124 0.00000 0.34396 32 A16 -0.10978 -0.09769 0.00000 0.34396 33 A17 0.00272 -0.08792 -0.00001 0.34413 34 A18 -0.04208 0.00531 0.00000 0.34416 35 A19 0.01258 0.02982 0.00000 0.34416 36 A20 0.04570 0.04137 -0.00001 0.34424 37 A21 0.02020 0.02125 0.00000 0.34562 38 A22 0.00000 -0.00133 -0.00003 0.35420 39 A23 0.00675 0.00085 0.00002 0.37899 40 A24 -0.00675 -0.00934 0.00000 0.37980 41 A25 0.10983 0.10875 0.00000 0.40032 42 A26 -0.00279 0.10370 -0.00011 0.43208 43 A27 0.04208 -0.02384 0.000001000.00000 44 A28 -0.01255 -0.02705 0.000001000.00000 45 A29 -0.04568 -0.05192 0.000001000.00000 46 A30 -0.02019 -0.01681 0.000001000.00000 47 D1 0.05447 0.04026 0.000001000.00000 48 D2 0.05313 0.06973 0.000001000.00000 49 D3 0.16336 0.06263 0.000001000.00000 50 D4 0.16202 0.09211 0.000001000.00000 51 D5 -0.00333 -0.13867 0.000001000.00000 52 D6 -0.00467 -0.10920 0.000001000.00000 53 D7 0.00000 -0.00005 0.000001000.00000 54 D8 -0.00246 -0.01728 0.000001000.00000 55 D9 0.01437 -0.02207 0.000001000.00000 56 D10 -0.01437 0.02196 0.000001000.00000 57 D11 -0.01683 0.00474 0.000001000.00000 58 D12 0.00000 -0.00006 0.000001000.00000 59 D13 0.00246 0.01717 0.000001000.00000 60 D14 0.00000 -0.00006 0.000001000.00000 61 D15 0.01683 -0.00485 0.000001000.00000 62 D16 0.05458 0.06231 0.000001000.00000 63 D17 0.16344 0.10521 0.000001000.00000 64 D18 -0.00324 -0.09040 0.000001000.00000 65 D19 0.05319 0.03078 0.000001000.00000 66 D20 0.16205 0.07368 0.000001000.00000 67 D21 -0.00463 -0.12193 0.000001000.00000 68 D22 0.00000 -0.00006 0.000001000.00000 69 D23 -0.00246 -0.00835 0.000001000.00000 70 D24 0.01437 -0.00687 0.000001000.00000 71 D25 -0.01437 0.00675 0.000001000.00000 72 D26 -0.01683 -0.00154 0.000001000.00000 73 D27 0.00000 -0.00006 0.000001000.00000 74 D28 0.00246 0.00823 0.000001000.00000 75 D29 0.00000 -0.00007 0.000001000.00000 76 D30 0.01683 0.00142 0.000001000.00000 77 D31 -0.05459 -0.06225 0.000001000.00000 78 D32 -0.05319 -0.03072 0.000001000.00000 79 D33 0.00324 0.09046 0.000001000.00000 80 D34 0.00463 0.12199 0.000001000.00000 81 D35 -0.16344 -0.10516 0.000001000.00000 82 D36 -0.16205 -0.07363 0.000001000.00000 83 D37 -0.05447 -0.04021 0.000001000.00000 84 D38 0.00333 0.13871 0.000001000.00000 85 D39 -0.16336 -0.06259 0.000001000.00000 86 D40 -0.05313 -0.06968 0.000001000.00000 87 D41 0.00467 0.10924 0.000001000.00000 88 D42 -0.16202 -0.09207 0.000001000.00000 RFO step: Lambda0=7.569377316D-09 Lambda=-1.34261581D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023246 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 -0.00007 0.00000 -0.00008 -0.00008 2.63277 R2 4.17132 0.00003 0.00000 -0.00066 -0.00066 4.17066 R3 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 -0.00001 -0.00001 2.05383 R5 2.63288 -0.00003 0.00000 -0.00005 -0.00005 2.63283 R6 2.06195 -0.00002 0.00000 -0.00003 -0.00003 2.06192 R7 4.17067 0.00000 0.00000 -0.00024 -0.00024 4.17043 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05380 0.00001 0.00000 0.00003 0.00003 2.05383 R10 2.63288 -0.00003 0.00000 -0.00005 -0.00005 2.63283 R11 2.05380 0.00001 0.00000 0.00003 0.00003 2.05383 R12 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63285 -0.00007 0.00000 -0.00008 -0.00008 2.63277 R14 2.06195 -0.00002 0.00000 -0.00003 -0.00003 2.06192 R15 2.05384 0.00000 0.00000 -0.00001 -0.00001 2.05383 R16 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80592 0.00000 0.00000 0.00025 0.00025 1.80617 A2 2.08976 0.00000 0.00000 -0.00009 -0.00009 2.08967 A3 2.07590 0.00000 0.00000 -0.00009 -0.00009 2.07581 A4 1.77943 0.00000 0.00000 0.00021 0.00021 1.77964 A5 1.57952 -0.00001 0.00000 -0.00005 -0.00005 1.57947 A6 1.99720 0.00000 0.00000 -0.00004 -0.00004 1.99717 A7 2.13379 0.00002 0.00000 0.00003 0.00003 2.13382 A8 2.04483 -0.00002 0.00000 -0.00008 -0.00008 2.04475 A9 2.04474 -0.00001 0.00000 0.00003 0.00003 2.04477 A10 1.80604 0.00001 0.00000 0.00016 0.00016 1.80621 A11 2.08977 -0.00001 0.00000 -0.00011 -0.00011 2.08966 A12 2.07574 0.00001 0.00000 0.00010 0.00010 2.07584 A13 1.77955 0.00000 0.00000 0.00005 0.00005 1.77959 A14 1.57963 -0.00001 0.00000 -0.00018 -0.00018 1.57945 A15 1.99717 0.00000 0.00000 0.00000 0.00000 1.99717 A16 1.80604 0.00001 0.00000 0.00016 0.00016 1.80621 A17 1.57963 -0.00001 0.00000 -0.00018 -0.00018 1.57945 A18 1.77955 0.00000 0.00000 0.00005 0.00005 1.77960 A19 2.07574 0.00001 0.00000 0.00010 0.00010 2.07584 A20 2.08977 -0.00001 0.00000 -0.00011 -0.00011 2.08965 A21 1.99717 0.00000 0.00000 0.00000 0.00000 1.99717 A22 2.13379 0.00002 0.00000 0.00003 0.00003 2.13382 A23 2.04474 -0.00001 0.00000 0.00003 0.00003 2.04477 A24 2.04483 -0.00002 0.00000 -0.00008 -0.00008 2.04475 A25 1.80592 0.00000 0.00000 0.00025 0.00025 1.80617 A26 1.57952 -0.00001 0.00000 -0.00005 -0.00005 1.57947 A27 1.77943 0.00000 0.00000 0.00021 0.00021 1.77964 A28 2.07590 0.00000 0.00000 -0.00009 -0.00009 2.07581 A29 2.08977 0.00000 0.00000 -0.00009 -0.00009 2.08967 A30 1.99720 0.00000 0.00000 -0.00004 -0.00004 1.99717 D1 1.12119 -0.00002 0.00000 -0.00043 -0.00043 1.12076 D2 -1.64507 -0.00001 0.00000 -0.00034 -0.00034 -1.64541 D3 3.08406 -0.00002 0.00000 -0.00003 -0.00003 3.08403 D4 0.31780 0.00000 0.00000 0.00006 0.00006 0.31786 D5 -0.59280 -0.00002 0.00000 -0.00050 -0.00050 -0.59329 D6 2.92412 0.00000 0.00000 -0.00040 -0.00040 2.92372 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09405 0.00000 0.00000 0.00007 0.00007 -2.09397 D9 2.17979 0.00000 0.00000 0.00010 0.00010 2.17988 D10 -2.17978 0.00000 0.00000 -0.00010 -0.00010 -2.17988 D11 2.00936 0.00000 0.00000 -0.00002 -0.00002 2.00933 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09405 0.00000 0.00000 -0.00007 -0.00007 2.09398 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00935 0.00000 0.00000 0.00002 0.00002 -2.00932 D16 -1.12126 0.00002 0.00000 0.00047 0.00047 -1.12078 D17 -3.08437 0.00002 0.00000 0.00035 0.00035 -3.08402 D18 0.59289 0.00002 0.00000 0.00039 0.00039 0.59328 D19 1.64502 0.00000 0.00000 0.00036 0.00036 1.64538 D20 -0.31809 0.00000 0.00000 0.00024 0.00024 -0.31785 D21 -2.92401 0.00000 0.00000 0.00027 0.00027 -2.92374 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09393 0.00000 0.00000 0.00007 0.00007 2.09401 D24 -2.17989 0.00000 0.00000 0.00004 0.00004 -2.17985 D25 2.17990 0.00000 0.00000 -0.00004 -0.00004 2.17986 D26 -2.00936 0.00000 0.00000 0.00004 0.00004 -2.00932 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09392 0.00000 0.00000 -0.00007 -0.00007 -2.09400 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00937 0.00000 0.00000 -0.00004 -0.00004 2.00933 D31 1.12125 -0.00002 0.00000 -0.00048 -0.00048 1.12078 D32 -1.64503 0.00000 0.00000 -0.00036 -0.00036 -1.64539 D33 -0.59289 -0.00002 0.00000 -0.00039 -0.00039 -0.59328 D34 2.92401 0.00000 0.00000 -0.00027 -0.00027 2.92373 D35 3.08437 -0.00002 0.00000 -0.00035 -0.00035 3.08401 D36 0.31808 0.00000 0.00000 -0.00024 -0.00024 0.31785 D37 -1.12120 0.00002 0.00000 0.00043 0.00043 -1.12076 D38 0.59280 0.00002 0.00000 0.00050 0.00050 0.59329 D39 -3.08407 0.00002 0.00000 0.00003 0.00003 -3.08403 D40 1.64507 0.00001 0.00000 0.00034 0.00034 1.64541 D41 -2.92412 0.00000 0.00000 0.00040 0.00040 -2.92372 D42 -0.31780 0.00000 0.00000 -0.00006 -0.00006 -0.31786 Item Value Threshold Converged? Maximum Force 0.000070 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.001095 0.000060 NO RMS Displacement 0.000232 0.000040 NO Predicted change in Energy=-6.334667D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322825 -2.167686 1.496272 2 6 0 -1.055648 -0.816791 1.707710 3 6 0 -1.117664 0.123073 0.681107 4 6 0 0.488084 -0.510036 -0.694077 5 6 0 1.022980 -1.636350 -0.072461 6 6 0 0.283006 -2.800832 0.121006 7 1 0 -1.210080 -2.874010 2.314758 8 1 0 -0.459422 -0.558309 2.584207 9 1 0 1.890616 -1.484883 0.571597 10 1 0 -0.454764 -3.085026 -0.624745 11 1 0 0.723698 -3.636462 0.658629 12 1 0 -2.074314 -2.446476 0.762271 13 1 0 -0.849011 1.157334 0.880231 14 1 0 -1.855734 -0.006041 -0.106171 15 1 0 -0.236298 -0.644542 -1.493079 16 1 0 1.084619 0.394948 -0.775751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393200 0.000000 3 C 2.440115 1.393235 0.000000 4 C 3.290110 2.871549 2.206896 0.000000 5 C 2.871592 2.856813 2.871549 1.393235 0.000000 6 C 2.207017 2.871593 3.290108 2.440115 1.393200 7 H 1.086980 2.150467 3.414654 4.186314 3.495308 8 H 2.125832 1.091121 2.125877 3.412806 3.227627 9 H 3.412836 3.227627 3.412809 2.125877 1.091121 10 H 2.468553 3.308519 3.526554 2.743053 2.141823 11 H 2.654657 3.495310 4.186314 3.414655 2.150467 12 H 1.086838 2.141824 2.743055 3.526561 3.308521 13 H 3.414640 2.150486 1.086978 2.654505 3.495232 14 H 2.743086 2.141873 1.086842 2.468426 3.308480 15 H 3.526574 3.308482 2.468425 1.086842 2.141873 16 H 4.186283 3.495230 2.654506 1.086978 2.150486 6 7 8 9 10 6 C 0.000000 7 H 2.654658 0.000000 8 H 3.412838 2.449196 0.000000 9 H 2.125832 3.818717 3.229833 0.000000 10 H 1.086838 3.042319 4.084322 3.080990 0.000000 11 H 1.086980 2.657742 3.818724 2.449197 1.827540 12 H 2.468552 1.827540 3.080990 4.084322 2.225871 13 H 4.186283 4.294179 2.449234 3.818655 4.518628 14 H 3.526567 3.808283 3.081042 4.084297 3.422248 15 H 2.743088 4.518673 4.084297 3.081042 2.599557 16 H 3.414639 5.050047 3.818648 2.449233 3.808244 11 12 13 14 15 11 H 0.000000 12 H 3.042315 0.000000 13 H 5.050050 3.808245 0.000000 14 H 4.518666 2.599556 1.827545 0.000000 15 H 3.808284 3.422261 3.042166 2.225706 0.000000 16 H 4.294179 4.518634 2.657524 3.042171 1.827545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.103511 1.220053 0.177055 2 6 0 -1.428407 0.000007 -0.411959 3 6 0 -1.103446 -1.220062 0.177054 4 6 0 1.103450 -1.220059 0.177050 5 6 0 1.428407 0.000012 -0.411959 6 6 0 1.103506 1.220055 0.177059 7 1 0 -1.328874 2.147089 -0.343848 8 1 0 -1.614916 0.000022 -1.487021 9 1 0 1.614916 0.000032 -1.487021 10 1 0 1.112932 1.299754 1.260929 11 1 0 1.328868 2.147095 -0.343840 12 1 0 -1.112939 1.299755 1.260925 13 1 0 -1.328759 -2.147090 -0.343881 14 1 0 -1.112850 -1.299801 1.260925 15 1 0 1.112857 -1.299803 1.260921 16 1 0 1.328765 -2.147085 -0.343889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4425023 3.5665597 2.2802944 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1437146343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543093015 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0102 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 0.000005951 -0.000001219 0.000017007 2 6 -0.000051520 0.000007039 -0.000016401 3 6 0.000023949 -0.000001597 0.000010844 4 6 0.000007755 0.000004795 0.000024718 5 6 -0.000008899 -0.000009746 -0.000052903 6 6 0.000014564 -0.000004617 0.000009616 7 1 0.000013611 -0.000003511 -0.000006751 8 1 -0.000003500 0.000002124 -0.000003160 9 1 -0.000001775 0.000001442 -0.000004636 10 1 0.000004481 -0.000007454 -0.000002725 11 1 -0.000008380 0.000005184 0.000012113 12 1 -0.000005836 -0.000003361 0.000006103 13 1 0.000009957 -0.000001413 -0.000005228 14 1 -0.000008204 0.000008090 0.000010942 15 1 0.000013770 -0.000000606 -0.000007870 16 1 -0.000005925 0.000004850 0.000008331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052903 RMS 0.000014033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027963 RMS 0.000008023 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 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 --- -0.03780 0.00559 0.00624 0.01376 0.01689 Eigenvalues --- 0.01912 0.02605 0.03953 0.04676 0.05146 Eigenvalues --- 0.05177 0.06318 0.06328 0.06400 0.06534 Eigenvalues --- 0.07567 0.07761 0.08144 0.08310 0.08424 Eigenvalues --- 0.08744 0.09192 0.09734 0.14976 0.15013 Eigenvalues --- 0.15892 0.19287 0.23063 0.34376 0.34396 Eigenvalues --- 0.34396 0.34398 0.34416 0.34416 0.34416 Eigenvalues --- 0.34423 0.34562 0.35314 0.37980 0.37996 Eigenvalues --- 0.40033 0.431331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D38 D5 D17 1 0.59904 -0.55555 0.14275 -0.14271 0.11439 D35 R10 R5 D41 D6 1 -0.11434 -0.11402 -0.11402 0.11341 -0.11337 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05052 0.10294 0.00000 -0.03780 2 R2 -0.58585 -0.55555 0.00000 0.00559 3 R3 0.00443 0.00087 -0.00002 0.00624 4 R4 0.00331 0.00348 0.00000 0.01376 5 R5 -0.05052 -0.11402 -0.00002 0.01689 6 R6 0.00000 0.00047 0.00000 0.01912 7 R7 0.58583 0.59904 0.00000 0.02605 8 R8 -0.00443 -0.00363 0.00000 0.03953 9 R9 -0.00331 -0.00492 0.00001 0.04676 10 R10 -0.05052 -0.11402 0.00000 0.05146 11 R11 -0.00331 -0.00492 0.00000 0.05177 12 R12 -0.00443 -0.00363 0.00000 0.06318 13 R13 0.05052 0.10294 0.00000 0.06328 14 R14 0.00000 0.00047 0.00000 0.06400 15 R15 0.00331 0.00348 0.00000 0.06534 16 R16 0.00443 0.00087 0.00002 0.07567 17 A1 0.10982 0.10639 0.00000 0.07761 18 A2 -0.04572 -0.04959 -0.00001 0.08144 19 A3 -0.01257 -0.02631 0.00000 0.08310 20 A4 0.04209 -0.02795 0.00002 0.08424 21 A5 -0.00277 0.10959 0.00000 0.08744 22 A6 -0.02020 -0.01963 0.00000 0.09192 23 A7 0.00000 0.00273 0.00000 0.09734 24 A8 -0.00675 -0.00878 0.00000 0.14976 25 A9 0.00675 -0.00340 0.00000 0.15013 26 A10 -0.10981 -0.09933 0.00000 0.15892 27 A11 0.04571 0.04424 0.00000 0.19287 28 A12 0.01257 0.02827 0.00006 0.23063 29 A13 -0.04209 -0.00392 0.00000 0.34376 30 A14 0.00276 -0.07706 0.00000 0.34396 31 A15 0.02020 0.02007 0.00000 0.34396 32 A16 -0.10980 -0.09934 0.00000 0.34398 33 A17 0.00276 -0.07705 0.00000 0.34416 34 A18 -0.04209 -0.00392 0.00000 0.34416 35 A19 0.01257 0.02826 0.00000 0.34416 36 A20 0.04571 0.04425 0.00000 0.34423 37 A21 0.02020 0.02007 0.00000 0.34562 38 A22 0.00000 0.00272 -0.00001 0.35314 39 A23 0.00675 -0.00340 0.00000 0.37980 40 A24 -0.00675 -0.00878 -0.00002 0.37996 41 A25 0.10982 0.10639 0.00000 0.40033 42 A26 -0.00277 0.10958 -0.00001 0.43133 43 A27 0.04209 -0.02795 0.000001000.00000 44 A28 -0.01257 -0.02631 0.000001000.00000 45 A29 -0.04572 -0.04959 0.000001000.00000 46 A30 -0.02020 -0.01963 0.000001000.00000 47 D1 0.05451 0.04202 0.000001000.00000 48 D2 0.05315 0.07135 0.000001000.00000 49 D3 0.16338 0.05870 0.000001000.00000 50 D4 0.16202 0.08803 0.000001000.00000 51 D5 -0.00330 -0.14271 0.000001000.00000 52 D6 -0.00465 -0.11337 0.000001000.00000 53 D7 0.00000 -0.00005 0.000001000.00000 54 D8 -0.00245 -0.01939 0.000001000.00000 55 D9 0.01439 -0.02226 0.000001000.00000 56 D10 -0.01439 0.02216 0.000001000.00000 57 D11 -0.01684 0.00282 0.000001000.00000 58 D12 0.00000 -0.00005 0.000001000.00000 59 D13 0.00245 0.01928 0.000001000.00000 60 D14 0.00000 -0.00005 0.000001000.00000 61 D15 0.01684 -0.00293 0.000001000.00000 62 D16 0.05453 0.06017 0.000001000.00000 63 D17 0.16339 0.11439 0.000001000.00000 64 D18 -0.00328 -0.08114 0.000001000.00000 65 D19 0.05316 0.02974 0.000001000.00000 66 D20 0.16202 0.08396 0.000001000.00000 67 D21 -0.00465 -0.11156 0.000001000.00000 68 D22 0.00000 -0.00006 0.000001000.00000 69 D23 -0.00245 -0.00715 0.000001000.00000 70 D24 0.01439 -0.00530 0.000001000.00000 71 D25 -0.01439 0.00518 0.000001000.00000 72 D26 -0.01684 -0.00192 0.000001000.00000 73 D27 0.00000 -0.00006 0.000001000.00000 74 D28 0.00245 0.00703 0.000001000.00000 75 D29 0.00000 -0.00006 0.000001000.00000 76 D30 0.01684 0.00180 0.000001000.00000 77 D31 -0.05453 -0.06011 0.000001000.00000 78 D32 -0.05316 -0.02969 0.000001000.00000 79 D33 0.00328 0.08119 0.000001000.00000 80 D34 0.00465 0.11161 0.000001000.00000 81 D35 -0.16340 -0.11434 0.000001000.00000 82 D36 -0.16203 -0.08391 0.000001000.00000 83 D37 -0.05450 -0.04197 0.000001000.00000 84 D38 0.00330 0.14275 0.000001000.00000 85 D39 -0.16338 -0.05866 0.000001000.00000 86 D40 -0.05314 -0.07131 0.000001000.00000 87 D41 0.00466 0.11341 0.000001000.00000 88 D42 -0.16202 -0.08799 0.000001000.00000 RFO step: Lambda0=4.151298749D-11 Lambda=-8.64774874D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021861 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63277 0.00001 0.00000 0.00010 0.00010 2.63287 R2 4.17066 0.00001 0.00000 -0.00082 -0.00082 4.16983 R3 2.05409 0.00000 0.00000 0.00001 0.00001 2.05410 R4 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R5 2.63283 -0.00001 0.00000 0.00006 0.00006 2.63290 R6 2.06192 0.00000 0.00000 0.00002 0.00002 2.06194 R7 4.17043 0.00001 0.00000 -0.00091 -0.00091 4.16952 R8 2.05409 0.00000 0.00000 0.00001 0.00001 2.05410 R9 2.05383 0.00000 0.00000 -0.00001 -0.00001 2.05383 R10 2.63283 -0.00001 0.00000 0.00006 0.00006 2.63290 R11 2.05383 0.00000 0.00000 -0.00001 -0.00001 2.05383 R12 2.05409 0.00000 0.00000 0.00001 0.00001 2.05410 R13 2.63277 0.00001 0.00000 0.00010 0.00010 2.63287 R14 2.06192 0.00000 0.00000 0.00002 0.00002 2.06194 R15 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R16 2.05409 0.00000 0.00000 0.00001 0.00001 2.05410 A1 1.80617 0.00000 0.00000 0.00019 0.00019 1.80636 A2 2.08967 0.00000 0.00000 -0.00008 -0.00008 2.08959 A3 2.07581 0.00000 0.00000 0.00001 0.00001 2.07583 A4 1.77964 -0.00001 0.00000 -0.00005 -0.00005 1.77959 A5 1.57947 0.00000 0.00000 0.00018 0.00018 1.57965 A6 1.99717 0.00000 0.00000 -0.00010 -0.00010 1.99707 A7 2.13382 0.00003 0.00000 0.00006 0.00006 2.13387 A8 2.04475 -0.00001 0.00000 -0.00005 -0.00005 2.04470 A9 2.04477 -0.00002 0.00000 -0.00009 -0.00009 2.04468 A10 1.80621 0.00000 0.00000 0.00021 0.00021 1.80642 A11 2.08966 0.00000 0.00000 -0.00008 -0.00008 2.08958 A12 2.07584 0.00000 0.00000 -0.00007 -0.00007 2.07576 A13 1.77959 0.00000 0.00000 0.00006 0.00006 1.77965 A14 1.57945 0.00001 0.00000 0.00028 0.00028 1.57973 A15 1.99717 0.00000 0.00000 -0.00013 -0.00013 1.99704 A16 1.80621 0.00000 0.00000 0.00021 0.00021 1.80642 A17 1.57945 0.00001 0.00000 0.00028 0.00028 1.57973 A18 1.77960 0.00000 0.00000 0.00006 0.00006 1.77965 A19 2.07584 0.00000 0.00000 -0.00007 -0.00007 2.07576 A20 2.08965 0.00000 0.00000 -0.00008 -0.00008 2.08958 A21 1.99717 0.00000 0.00000 -0.00013 -0.00013 1.99704 A22 2.13382 0.00003 0.00000 0.00006 0.00006 2.13387 A23 2.04477 -0.00002 0.00000 -0.00009 -0.00009 2.04468 A24 2.04475 -0.00001 0.00000 -0.00005 -0.00005 2.04470 A25 1.80617 0.00000 0.00000 0.00019 0.00019 1.80636 A26 1.57947 0.00000 0.00000 0.00018 0.00018 1.57965 A27 1.77964 -0.00001 0.00000 -0.00005 -0.00005 1.77959 A28 2.07581 0.00000 0.00000 0.00001 0.00001 2.07583 A29 2.08967 0.00000 0.00000 -0.00008 -0.00008 2.08959 A30 1.99717 0.00000 0.00000 -0.00010 -0.00010 1.99707 D1 1.12076 -0.00001 0.00000 -0.00047 -0.00047 1.12029 D2 -1.64541 0.00000 0.00000 -0.00020 -0.00020 -1.64561 D3 3.08403 -0.00002 0.00000 -0.00044 -0.00044 3.08359 D4 0.31786 -0.00001 0.00000 -0.00017 -0.00017 0.31769 D5 -0.59329 -0.00001 0.00000 -0.00081 -0.00081 -0.59410 D6 2.92372 0.00000 0.00000 -0.00054 -0.00054 2.92318 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09397 0.00000 0.00000 -0.00009 -0.00009 -2.09407 D9 2.17988 0.00000 0.00000 -0.00003 -0.00003 2.17985 D10 -2.17988 0.00000 0.00000 0.00003 0.00003 -2.17984 D11 2.00933 0.00000 0.00000 -0.00006 -0.00006 2.00927 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09398 0.00000 0.00000 0.00010 0.00010 2.09408 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00932 0.00000 0.00000 0.00006 0.00006 -2.00926 D16 -1.12078 0.00001 0.00000 0.00046 0.00046 -1.12032 D17 -3.08402 0.00001 0.00000 0.00028 0.00028 -3.08374 D18 0.59328 0.00002 0.00000 0.00089 0.00089 0.59417 D19 1.64538 0.00000 0.00000 0.00020 0.00020 1.64558 D20 -0.31785 0.00000 0.00000 0.00001 0.00001 -0.31783 D21 -2.92374 0.00000 0.00000 0.00063 0.00063 -2.92311 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09401 0.00000 0.00000 0.00003 0.00003 2.09404 D24 -2.17985 0.00000 0.00000 -0.00003 -0.00003 -2.17988 D25 2.17986 0.00000 0.00000 0.00003 0.00003 2.17989 D26 -2.00932 0.00000 0.00000 0.00006 0.00006 -2.00926 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09400 0.00000 0.00000 -0.00003 -0.00003 -2.09403 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00933 0.00000 0.00000 -0.00006 -0.00006 2.00927 D31 1.12078 -0.00001 0.00000 -0.00046 -0.00046 1.12032 D32 -1.64539 0.00000 0.00000 -0.00020 -0.00020 -1.64559 D33 -0.59328 -0.00002 0.00000 -0.00089 -0.00089 -0.59417 D34 2.92373 0.00000 0.00000 -0.00063 -0.00063 2.92311 D35 3.08401 -0.00001 0.00000 -0.00028 -0.00028 3.08374 D36 0.31785 0.00000 0.00000 -0.00001 -0.00001 0.31783 D37 -1.12076 0.00001 0.00000 0.00047 0.00047 -1.12029 D38 0.59329 0.00001 0.00000 0.00080 0.00080 0.59410 D39 -3.08403 0.00002 0.00000 0.00044 0.00044 -3.08360 D40 1.64541 0.00000 0.00000 0.00020 0.00020 1.64561 D41 -2.92372 0.00000 0.00000 0.00054 0.00054 -2.92319 D42 -0.31786 0.00001 0.00000 0.00017 0.00017 -0.31769 Item Value Threshold Converged? Maximum Force 0.000028 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000698 0.000060 NO RMS Displacement 0.000219 0.000040 NO Predicted change in Energy=-4.321834D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322676 -2.167801 1.496149 2 6 0 -1.055797 -0.816799 1.707627 3 6 0 -1.117463 0.123066 0.680958 4 6 0 0.487935 -0.509905 -0.693925 5 6 0 1.022910 -1.636390 -0.072612 6 6 0 0.282838 -2.800822 0.121155 7 1 0 -1.209781 -2.874050 2.314686 8 1 0 -0.459791 -0.558236 2.584261 9 1 0 1.890718 -1.484996 0.571248 10 1 0 -0.454799 -3.085292 -0.624631 11 1 0 0.723598 -3.636345 0.658897 12 1 0 -2.074320 -2.446753 0.762361 13 1 0 -0.848788 1.157303 0.880214 14 1 0 -1.855721 -0.005778 -0.106182 15 1 0 -0.236198 -0.644313 -1.493164 16 1 0 1.084578 0.395021 -0.775540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393253 0.000000 3 C 2.440230 1.393269 0.000000 4 C 3.289887 2.871366 2.206413 0.000000 5 C 2.871442 2.856922 2.871367 1.393269 0.000000 6 C 2.206581 2.871443 3.289884 2.440230 1.393253 7 H 1.086984 2.150468 3.414717 4.186068 3.495126 8 H 2.125855 1.091130 2.125857 3.412774 3.227971 9 H 3.412853 3.227971 3.412777 2.125857 1.091130 10 H 2.468341 3.308578 3.526648 2.743386 2.141884 11 H 2.654213 3.495128 4.186067 3.414717 2.150468 12 H 1.086843 2.141884 2.743387 3.526656 3.308580 13 H 3.414712 2.150475 1.086984 2.654115 3.495118 14 H 2.743346 2.141854 1.086837 2.468260 3.308555 15 H 3.526675 3.308558 2.468259 1.086837 2.141854 16 H 4.186108 3.495115 2.654116 1.086984 2.150474 6 7 8 9 10 6 C 0.000000 7 H 2.654214 0.000000 8 H 3.412855 2.449112 0.000000 9 H 2.125855 3.818657 3.230480 0.000000 10 H 1.086843 3.042073 4.084486 3.080993 0.000000 11 H 1.086984 2.657195 3.818664 2.449113 1.827491 12 H 2.468340 1.827491 3.080994 4.084486 2.225832 13 H 4.186108 4.294162 2.449116 3.818651 4.518783 14 H 3.526668 3.808520 3.080960 4.084459 3.422686 15 H 2.743347 4.518773 4.084458 3.080960 2.600099 16 H 3.414712 5.049792 3.818644 2.449115 3.808547 11 12 13 14 15 11 H 0.000000 12 H 3.042068 0.000000 13 H 5.049796 3.808548 0.000000 14 H 4.518766 2.600099 1.827470 0.000000 15 H 3.808521 3.422700 3.042040 2.225825 0.000000 16 H 4.294162 4.518790 2.657161 3.042045 1.827470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.103293 1.220113 0.177011 2 6 0 -1.428461 -0.000006 -0.411827 3 6 0 -1.103204 -1.220117 0.177014 4 6 0 1.103209 -1.220114 0.177010 5 6 0 1.428461 0.000001 -0.411827 6 6 0 1.103288 1.220116 0.177015 7 1 0 -1.328601 2.147073 -0.344061 8 1 0 -1.615240 -0.000021 -1.486852 9 1 0 1.615240 -0.000010 -1.486852 10 1 0 1.112912 1.300069 1.260871 11 1 0 1.328594 2.147080 -0.344052 12 1 0 -1.112920 1.300071 1.260866 13 1 0 -1.328577 -2.147088 -0.344008 14 1 0 -1.112909 -1.300028 1.260867 15 1 0 1.112917 -1.300030 1.260862 16 1 0 1.328584 -2.147082 -0.344017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423080 3.5671946 2.2804113 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1472510202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543093051 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0102 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 -0.000004473 0.000030474 0.000023179 2 6 -0.000032166 -0.000010834 -0.000008186 3 6 0.000000355 -0.000005933 0.000018973 4 6 0.000014703 -0.000011587 0.000006691 5 6 -0.000010051 -0.000019532 -0.000027129 6 6 0.000034006 0.000015301 -0.000009785 7 1 0.000006390 0.000001103 -0.000002021 8 1 0.000006231 -0.000006267 -0.000011441 9 1 -0.000013358 0.000001454 0.000005335 10 1 -0.000002092 0.000001908 0.000001812 11 1 -0.000001736 0.000004335 0.000004973 12 1 0.000002572 0.000000099 -0.000002193 13 1 0.000008602 -0.000003032 -0.000000543 14 1 -0.000001552 -0.000000067 -0.000005743 15 1 -0.000005156 0.000001320 -0.000002650 16 1 -0.000002276 0.000001257 0.000008730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034006 RMS 0.000012051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030566 RMS 0.000006745 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 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 --- -0.03850 0.00559 0.00854 0.01375 0.01814 Eigenvalues --- 0.01912 0.02575 0.03954 0.04663 0.05147 Eigenvalues --- 0.05281 0.06289 0.06326 0.06400 0.06535 Eigenvalues --- 0.07078 0.07761 0.08133 0.08242 0.08310 Eigenvalues --- 0.08744 0.09195 0.09713 0.14975 0.15019 Eigenvalues --- 0.15895 0.19289 0.22147 0.34377 0.34396 Eigenvalues --- 0.34396 0.34402 0.34416 0.34416 0.34418 Eigenvalues --- 0.34423 0.34562 0.35246 0.37980 0.37995 Eigenvalues --- 0.40033 0.431171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D38 D5 D34 1 0.61295 -0.53782 0.12367 -0.12362 0.12337 D21 R10 R5 D17 D35 1 -0.12331 -0.11485 -0.11485 0.11134 -0.11129 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05052 0.10259 -0.00001 -0.03850 2 R2 -0.58587 -0.53782 0.00000 0.00559 3 R3 0.00443 0.00062 0.00001 0.00854 4 R4 0.00331 0.00385 0.00000 0.01375 5 R5 -0.05052 -0.11485 0.00000 0.01814 6 R6 0.00000 0.00146 0.00000 0.01912 7 R7 0.58583 0.61295 0.00000 0.02575 8 R8 -0.00443 -0.00398 0.00000 0.03954 9 R9 -0.00331 -0.00541 0.00001 0.04663 10 R10 -0.05052 -0.11485 0.00000 0.05147 11 R11 -0.00331 -0.00541 -0.00001 0.05281 12 R12 -0.00443 -0.00398 0.00000 0.06289 13 R13 0.05052 0.10259 0.00000 0.06326 14 R14 0.00000 0.00146 0.00000 0.06400 15 R15 0.00331 0.00385 0.00000 0.06535 16 R16 0.00443 0.00062 0.00002 0.07078 17 A1 0.10982 0.09948 0.00000 0.07761 18 A2 -0.04573 -0.04597 0.00000 0.08133 19 A3 -0.01260 -0.02707 -0.00001 0.08242 20 A4 0.04210 -0.02745 0.00000 0.08310 21 A5 -0.00279 0.10923 0.00000 0.08744 22 A6 -0.02022 -0.01907 -0.00001 0.09195 23 A7 0.00000 0.00148 0.00000 0.09713 24 A8 -0.00674 -0.00647 0.00000 0.14975 25 A9 0.00674 -0.00250 0.00000 0.15019 26 A10 -0.10980 -0.10543 0.00000 0.15895 27 A11 0.04574 0.04773 0.00000 0.19289 28 A12 0.01261 0.02908 0.00002 0.22147 29 A13 -0.04210 -0.01116 -0.00001 0.34377 30 A14 0.00276 -0.07712 0.00000 0.34396 31 A15 0.02022 0.02289 0.00000 0.34396 32 A16 -0.10980 -0.10544 0.00000 0.34402 33 A17 0.00276 -0.07711 0.00000 0.34416 34 A18 -0.04210 -0.01117 0.00000 0.34416 35 A19 0.01261 0.02908 0.00000 0.34418 36 A20 0.04574 0.04773 0.00000 0.34423 37 A21 0.02022 0.02289 0.00000 0.34562 38 A22 0.00000 0.00148 -0.00001 0.35246 39 A23 0.00674 -0.00251 0.00000 0.37980 40 A24 -0.00674 -0.00647 0.00001 0.37995 41 A25 0.10983 0.09949 0.00000 0.40033 42 A26 -0.00279 0.10922 -0.00005 0.43117 43 A27 0.04210 -0.02745 0.000001000.00000 44 A28 -0.01260 -0.02707 0.000001000.00000 45 A29 -0.04573 -0.04597 0.000001000.00000 46 A30 -0.02021 -0.01907 0.000001000.00000 47 D1 0.05447 0.05637 0.000001000.00000 48 D2 0.05312 0.07954 0.000001000.00000 49 D3 0.16335 0.07050 0.000001000.00000 50 D4 0.16200 0.09368 0.000001000.00000 51 D5 -0.00331 -0.12362 0.000001000.00000 52 D6 -0.00466 -0.10044 0.000001000.00000 53 D7 0.00000 -0.00006 0.000001000.00000 54 D8 -0.00245 -0.01755 0.000001000.00000 55 D9 0.01440 -0.02096 0.000001000.00000 56 D10 -0.01440 0.02084 0.000001000.00000 57 D11 -0.01685 0.00334 0.000001000.00000 58 D12 0.00000 -0.00007 0.000001000.00000 59 D13 0.00245 0.01742 0.000001000.00000 60 D14 0.00000 -0.00007 0.000001000.00000 61 D15 0.01685 -0.00348 0.000001000.00000 62 D16 0.05453 0.04540 0.000001000.00000 63 D17 0.16339 0.11134 0.000001000.00000 64 D18 -0.00327 -0.09933 0.000001000.00000 65 D19 0.05315 0.02142 0.000001000.00000 66 D20 0.16201 0.08736 0.000001000.00000 67 D21 -0.00464 -0.12331 0.000001000.00000 68 D22 0.00000 -0.00007 0.000001000.00000 69 D23 -0.00245 -0.00731 0.000001000.00000 70 D24 0.01439 -0.00338 0.000001000.00000 71 D25 -0.01439 0.00324 0.000001000.00000 72 D26 -0.01685 -0.00400 0.000001000.00000 73 D27 0.00000 -0.00007 0.000001000.00000 74 D28 0.00245 0.00717 0.000001000.00000 75 D29 0.00000 -0.00007 0.000001000.00000 76 D30 0.01685 0.00386 0.000001000.00000 77 D31 -0.05453 -0.04534 0.000001000.00000 78 D32 -0.05315 -0.02136 0.000001000.00000 79 D33 0.00327 0.09939 0.000001000.00000 80 D34 0.00464 0.12337 0.000001000.00000 81 D35 -0.16339 -0.11129 0.000001000.00000 82 D36 -0.16201 -0.08731 0.000001000.00000 83 D37 -0.05447 -0.05631 0.000001000.00000 84 D38 0.00331 0.12367 0.000001000.00000 85 D39 -0.16335 -0.07045 0.000001000.00000 86 D40 -0.05312 -0.07949 0.000001000.00000 87 D41 0.00466 0.10049 0.000001000.00000 88 D42 -0.16200 -0.09363 0.000001000.00000 RFO step: Lambda0=1.928439387D-09 Lambda=-2.28161071D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005506 RMS(Int)= 0.00000001 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 2.63287 -0.00003 0.00000 -0.00006 -0.00006 2.63281 R2 4.16983 0.00002 0.00000 0.00030 0.00030 4.17013 R3 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.63290 -0.00002 0.00000 -0.00006 -0.00006 2.63284 R6 2.06194 -0.00001 0.00000 -0.00001 -0.00001 2.06193 R7 4.16952 0.00000 0.00000 0.00047 0.00047 4.16998 R8 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 R9 2.05383 0.00001 0.00000 0.00001 0.00001 2.05383 R10 2.63290 -0.00002 0.00000 -0.00006 -0.00006 2.63284 R11 2.05383 0.00001 0.00000 0.00001 0.00001 2.05383 R12 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 R13 2.63287 -0.00003 0.00000 -0.00006 -0.00006 2.63281 R14 2.06194 -0.00001 0.00000 -0.00001 -0.00001 2.06193 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05383 R16 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05410 A1 1.80636 0.00000 0.00000 -0.00002 -0.00002 1.80634 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07583 0.00000 0.00000 0.00003 0.00003 2.07585 A4 1.77959 0.00000 0.00000 -0.00006 -0.00006 1.77953 A5 1.57965 0.00000 0.00000 -0.00005 -0.00005 1.57960 A6 1.99707 0.00000 0.00000 0.00004 0.00004 1.99711 A7 2.13387 0.00001 0.00000 0.00005 0.00005 2.13393 A8 2.04470 -0.00001 0.00000 -0.00003 -0.00003 2.04467 A9 2.04468 -0.00001 0.00000 -0.00001 -0.00001 2.04467 A10 1.80642 0.00000 0.00000 -0.00006 -0.00006 1.80636 A11 2.08958 0.00000 0.00000 0.00000 0.00000 2.08958 A12 2.07576 0.00000 0.00000 0.00009 0.00009 2.07585 A13 1.77965 0.00000 0.00000 -0.00011 -0.00011 1.77954 A14 1.57973 0.00000 0.00000 -0.00011 -0.00011 1.57962 A15 1.99704 0.00000 0.00000 0.00006 0.00006 1.99710 A16 1.80642 0.00000 0.00000 -0.00006 -0.00006 1.80636 A17 1.57973 0.00000 0.00000 -0.00011 -0.00011 1.57962 A18 1.77965 0.00000 0.00000 -0.00011 -0.00011 1.77954 A19 2.07576 0.00000 0.00000 0.00009 0.00009 2.07585 A20 2.08958 0.00000 0.00000 0.00000 0.00000 2.08958 A21 1.99704 0.00000 0.00000 0.00006 0.00006 1.99710 A22 2.13387 0.00001 0.00000 0.00005 0.00005 2.13393 A23 2.04468 -0.00001 0.00000 -0.00001 -0.00001 2.04467 A24 2.04470 -0.00001 0.00000 -0.00003 -0.00003 2.04467 A25 1.80636 0.00000 0.00000 -0.00002 -0.00002 1.80633 A26 1.57965 0.00000 0.00000 -0.00005 -0.00005 1.57961 A27 1.77959 0.00000 0.00000 -0.00006 -0.00006 1.77952 A28 2.07583 0.00000 0.00000 0.00003 0.00003 2.07585 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99707 0.00000 0.00000 0.00004 0.00004 1.99711 D1 1.12029 0.00000 0.00000 0.00006 0.00006 1.12035 D2 -1.64561 0.00000 0.00000 0.00002 0.00002 -1.64559 D3 3.08359 -0.00001 0.00000 -0.00003 -0.00003 3.08356 D4 0.31769 0.00000 0.00000 -0.00007 -0.00007 0.31762 D5 -0.59410 0.00000 0.00000 0.00013 0.00013 -0.59397 D6 2.92318 0.00001 0.00000 0.00009 0.00009 2.92327 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09407 0.00000 0.00000 -0.00001 -0.00001 -2.09408 D9 2.17985 0.00000 0.00000 -0.00003 -0.00003 2.17982 D10 -2.17984 0.00000 0.00000 0.00003 0.00003 -2.17981 D11 2.00927 0.00000 0.00000 0.00002 0.00002 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09408 0.00000 0.00000 0.00001 0.00001 2.09409 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00926 0.00000 0.00000 -0.00002 -0.00002 -2.00929 D16 -1.12032 0.00000 0.00000 -0.00005 -0.00005 -1.12037 D17 -3.08374 0.00001 0.00000 0.00013 0.00013 -3.08361 D18 0.59417 0.00000 0.00000 -0.00018 -0.00018 0.59399 D19 1.64558 -0.00001 0.00000 -0.00001 -0.00001 1.64557 D20 -0.31783 0.00000 0.00000 0.00017 0.00017 -0.31767 D21 -2.92311 -0.00001 0.00000 -0.00014 -0.00014 -2.92325 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09404 0.00000 0.00000 0.00005 0.00005 2.09409 D24 -2.17988 0.00000 0.00000 0.00007 0.00007 -2.17981 D25 2.17989 0.00000 0.00000 -0.00007 -0.00007 2.17982 D26 -2.00926 0.00000 0.00000 -0.00002 -0.00002 -2.00928 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09403 0.00000 0.00000 -0.00005 -0.00005 -2.09408 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00927 0.00000 0.00000 0.00002 0.00002 2.00929 D31 1.12032 0.00000 0.00000 0.00005 0.00005 1.12037 D32 -1.64559 0.00001 0.00000 0.00001 0.00001 -1.64557 D33 -0.59417 0.00000 0.00000 0.00018 0.00018 -0.59399 D34 2.92311 0.00001 0.00000 0.00014 0.00014 2.92325 D35 3.08374 -0.00001 0.00000 -0.00013 -0.00013 3.08361 D36 0.31783 0.00000 0.00000 -0.00017 -0.00017 0.31766 D37 -1.12029 0.00000 0.00000 -0.00006 -0.00006 -1.12036 D38 0.59410 0.00000 0.00000 -0.00013 -0.00013 0.59397 D39 -3.08360 0.00001 0.00000 0.00003 0.00003 -3.08357 D40 1.64561 0.00000 0.00000 -0.00002 -0.00002 1.64558 D41 -2.92319 -0.00001 0.00000 -0.00009 -0.00009 -2.92327 D42 -0.31769 0.00000 0.00000 0.00007 0.00007 -0.31762 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000201 0.000060 NO RMS Displacement 0.000055 0.000040 NO Predicted change in Energy=-1.044371D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322733 -2.167773 1.496195 2 6 0 -1.055848 -0.816796 1.707631 3 6 0 -1.117569 0.123086 0.681023 4 6 0 0.488008 -0.509956 -0.694014 5 6 0 1.022918 -1.636410 -0.072658 6 6 0 0.282895 -2.800839 0.121103 7 1 0 -1.209753 -2.874014 2.314721 8 1 0 -0.459813 -0.558249 2.584242 9 1 0 1.890696 -1.485009 0.571229 10 1 0 -0.454780 -3.085320 -0.624638 11 1 0 0.723643 -3.636316 0.658918 12 1 0 -2.074339 -2.446766 0.762387 13 1 0 -0.848756 1.157285 0.880269 14 1 0 -1.855738 -0.005736 -0.106210 15 1 0 -0.236205 -0.644275 -1.493201 16 1 0 1.084618 0.395000 -0.775493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393223 0.000000 3 C 2.440212 1.393238 0.000000 4 C 3.290009 2.871505 2.206660 0.000000 5 C 2.871537 2.857002 2.871505 1.393238 0.000000 6 C 2.206738 2.871537 3.290007 2.440212 1.393223 7 H 1.086981 2.150440 3.414686 4.186127 3.495148 8 H 2.125805 1.091124 2.125819 3.412867 3.228008 9 H 3.412895 3.228008 3.412870 2.125819 1.091124 10 H 2.468435 3.308619 3.526742 2.743385 2.141871 11 H 2.654300 3.495151 4.186127 3.414686 2.150440 12 H 1.086841 2.141872 2.743387 3.526750 3.308622 13 H 3.414679 2.150445 1.086981 2.654242 3.495134 14 H 2.743392 2.141883 1.086842 2.468380 3.308607 15 H 3.526766 3.308610 2.468379 1.086842 2.141883 16 H 4.186133 3.495132 2.654243 1.086981 2.150444 6 7 8 9 10 6 C 0.000000 7 H 2.654301 0.000000 8 H 3.412898 2.449045 0.000000 9 H 2.125805 3.818623 3.230479 0.000000 10 H 1.086841 3.042116 4.084486 3.080966 0.000000 11 H 1.086981 2.657218 3.818630 2.449046 1.827510 12 H 2.468434 1.827510 3.080966 4.084486 2.225884 13 H 4.186133 4.294106 2.449053 3.818616 4.518812 14 H 3.526758 3.808573 3.080976 4.084476 3.422761 15 H 2.743394 4.518828 4.084476 3.080976 2.600169 16 H 3.414678 5.049754 3.818608 2.449052 3.808560 11 12 13 14 15 11 H 0.000000 12 H 3.042111 0.000000 13 H 5.049758 3.808561 0.000000 14 H 4.518821 2.600169 1.827504 0.000000 15 H 3.808574 3.422775 3.042070 2.225839 0.000000 16 H 4.294106 4.518819 2.657172 3.042076 1.827504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.103371 1.220103 0.177012 2 6 0 -1.428501 -0.000001 -0.411808 3 6 0 -1.103327 -1.220108 0.177013 4 6 0 1.103333 -1.220105 0.177009 5 6 0 1.428501 0.000006 -0.411808 6 6 0 1.103366 1.220106 0.177016 7 1 0 -1.328613 2.147051 -0.344103 8 1 0 -1.615240 -0.000001 -1.486834 9 1 0 1.615240 0.000011 -1.486834 10 1 0 1.112938 1.300077 1.260869 11 1 0 1.328606 2.147058 -0.344094 12 1 0 -1.112946 1.300079 1.260864 13 1 0 -1.328582 -2.147055 -0.344098 14 1 0 -1.112915 -1.300089 1.260866 15 1 0 1.112924 -1.300092 1.260861 16 1 0 1.328590 -2.147049 -0.344107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423666 3.5668584 2.2802826 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1447845162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543093065 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0102 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 -0.000003017 0.000003177 0.000011854 2 6 -0.000020474 0.000000253 -0.000002019 3 6 0.000004093 0.000003920 0.000005823 4 6 0.000006675 0.000002904 0.000003619 5 6 -0.000000519 -0.000007590 -0.000019116 6 6 0.000012252 -0.000002847 -0.000001234 7 1 0.000003286 -0.000001059 -0.000001479 8 1 0.000006884 -0.000002624 -0.000007140 9 1 -0.000007975 0.000003230 0.000005586 10 1 -0.000001509 -0.000000393 0.000001051 11 1 -0.000001961 0.000001039 0.000003050 12 1 0.000000886 -0.000001305 -0.000001012 13 1 0.000003457 -0.000000386 -0.000001626 14 1 -0.000000684 0.000000228 0.000000368 15 1 0.000000459 -0.000000257 -0.000000606 16 1 -0.000001854 0.000001709 0.000002879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020474 RMS 0.000005728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012004 RMS 0.000003111 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 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 --- -0.03642 0.00559 0.00778 0.01375 0.01912 Eigenvalues --- 0.02072 0.02576 0.03953 0.04016 0.05138 Eigenvalues --- 0.05146 0.06200 0.06327 0.06400 0.06408 Eigenvalues --- 0.06535 0.07761 0.08135 0.08196 0.08310 Eigenvalues --- 0.08744 0.09170 0.09696 0.14975 0.15025 Eigenvalues --- 0.15895 0.19289 0.20894 0.34376 0.34396 Eigenvalues --- 0.34396 0.34404 0.34416 0.34416 0.34420 Eigenvalues --- 0.34423 0.34562 0.35161 0.37980 0.37994 Eigenvalues --- 0.40033 0.430831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D38 D5 D34 1 0.58567 -0.55991 0.13754 -0.13743 0.12869 D21 A5 A26 R10 R5 1 -0.12859 0.11924 0.11922 -0.11305 -0.11305 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05052 0.10345 0.00000 -0.03642 2 R2 -0.58586 -0.55991 0.00000 0.00559 3 R3 0.00443 0.00104 0.00000 0.00778 4 R4 0.00331 0.00474 0.00000 0.01375 5 R5 -0.05052 -0.11305 0.00000 0.01912 6 R6 0.00000 0.00092 0.00000 0.02072 7 R7 0.58584 0.58567 0.00000 0.02576 8 R8 -0.00443 -0.00358 0.00000 0.03953 9 R9 -0.00331 -0.00475 0.00001 0.04016 10 R10 -0.05052 -0.11305 0.00000 0.05138 11 R11 -0.00331 -0.00475 0.00000 0.05146 12 R12 -0.00443 -0.00358 0.00001 0.06200 13 R13 0.05052 0.10346 0.00000 0.06327 14 R14 0.00000 0.00092 0.00000 0.06400 15 R15 0.00331 0.00474 0.00001 0.06408 16 R16 0.00443 0.00104 0.00000 0.06535 17 A1 0.10982 0.09890 0.00000 0.07761 18 A2 -0.04572 -0.04627 0.00000 0.08135 19 A3 -0.01259 -0.02887 0.00000 0.08196 20 A4 0.04210 -0.02378 0.00000 0.08310 21 A5 -0.00278 0.11924 0.00000 0.08744 22 A6 -0.02021 -0.02361 0.00000 0.09170 23 A7 0.00000 0.00655 0.00000 0.09696 24 A8 -0.00674 -0.01108 0.00000 0.14975 25 A9 0.00674 -0.00719 0.00000 0.15025 26 A10 -0.10981 -0.10508 0.00000 0.15895 27 A11 0.04572 0.05042 0.00000 0.19289 28 A12 0.01260 0.02286 0.00002 0.20894 29 A13 -0.04210 -0.00488 0.00000 0.34376 30 A14 0.00277 -0.07047 0.00000 0.34396 31 A15 0.02021 0.01928 0.00000 0.34396 32 A16 -0.10981 -0.10509 0.00000 0.34404 33 A17 0.00277 -0.07044 0.00000 0.34416 34 A18 -0.04210 -0.00490 0.00000 0.34416 35 A19 0.01260 0.02285 0.00000 0.34420 36 A20 0.04572 0.05044 0.00000 0.34423 37 A21 0.02021 0.01928 0.00000 0.34562 38 A22 0.00000 0.00655 -0.00001 0.35161 39 A23 0.00674 -0.00720 0.00000 0.37980 40 A24 -0.00674 -0.01107 0.00000 0.37994 41 A25 0.10982 0.09892 0.00000 0.40033 42 A26 -0.00279 0.11922 0.00000 0.43083 43 A27 0.04210 -0.02377 0.000001000.00000 44 A28 -0.01259 -0.02885 0.000001000.00000 45 A29 -0.04572 -0.04629 0.000001000.00000 46 A30 -0.02021 -0.02361 0.000001000.00000 47 D1 0.05449 0.05352 0.000001000.00000 48 D2 0.05313 0.09053 0.000001000.00000 49 D3 0.16337 0.07169 0.000001000.00000 50 D4 0.16201 0.10870 0.000001000.00000 51 D5 -0.00330 -0.13743 0.000001000.00000 52 D6 -0.00466 -0.10042 0.000001000.00000 53 D7 0.00000 -0.00013 0.000001000.00000 54 D8 -0.00245 -0.01849 0.000001000.00000 55 D9 0.01439 -0.02002 0.000001000.00000 56 D10 -0.01439 0.01974 0.000001000.00000 57 D11 -0.01685 0.00138 0.000001000.00000 58 D12 0.00000 -0.00014 0.000001000.00000 59 D13 0.00245 0.01822 0.000001000.00000 60 D14 0.00000 -0.00015 0.000001000.00000 61 D15 0.01685 -0.00167 0.000001000.00000 62 D16 0.05451 0.04785 0.000001000.00000 63 D17 0.16338 0.10432 0.000001000.00000 64 D18 -0.00329 -0.09080 0.000001000.00000 65 D19 0.05314 0.01005 0.000001000.00000 66 D20 0.16201 0.06652 0.000001000.00000 67 D21 -0.00465 -0.12859 0.000001000.00000 68 D22 0.00000 -0.00013 0.000001000.00000 69 D23 -0.00245 -0.01189 0.000001000.00000 70 D24 0.01439 -0.00937 0.000001000.00000 71 D25 -0.01439 0.00912 0.000001000.00000 72 D26 -0.01684 -0.00264 0.000001000.00000 73 D27 0.00000 -0.00013 0.000001000.00000 74 D28 0.00245 0.01162 0.000001000.00000 75 D29 0.00000 -0.00014 0.000001000.00000 76 D30 0.01684 0.00238 0.000001000.00000 77 D31 -0.05451 -0.04773 0.000001000.00000 78 D32 -0.05315 -0.00993 0.000001000.00000 79 D33 0.00328 0.09089 0.000001000.00000 80 D34 0.00465 0.12869 0.000001000.00000 81 D35 -0.16338 -0.10423 0.000001000.00000 82 D36 -0.16202 -0.06644 0.000001000.00000 83 D37 -0.05449 -0.05340 0.000001000.00000 84 D38 0.00330 0.13754 0.000001000.00000 85 D39 -0.16337 -0.07158 0.000001000.00000 86 D40 -0.05313 -0.09041 0.000001000.00000 87 D41 0.00466 0.10053 0.000001000.00000 88 D42 -0.16201 -0.10859 0.000001000.00000 RFO step: Lambda0=1.460206123D-10 Lambda=-1.09093332D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006391 RMS(Int)= 0.00000001 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 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R2 4.17013 0.00001 0.00000 0.00029 0.00029 4.17042 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.63284 0.00000 0.00000 -0.00001 -0.00001 2.63283 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.16998 0.00000 0.00000 0.00033 0.00033 4.17031 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R10 2.63284 0.00000 0.00000 -0.00001 -0.00001 2.63283 R11 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63281 0.00000 0.00000 0.00000 0.00000 2.63281 R14 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80634 0.00000 0.00000 -0.00005 -0.00005 1.80629 A2 2.08959 0.00000 0.00000 0.00002 0.00002 2.08962 A3 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A4 1.77953 0.00000 0.00000 -0.00008 -0.00008 1.77944 A5 1.57960 0.00000 0.00000 -0.00004 -0.00004 1.57956 A6 1.99711 0.00000 0.00000 0.00003 0.00003 1.99714 A7 2.13393 0.00001 0.00000 0.00008 0.00008 2.13401 A8 2.04467 -0.00001 0.00000 -0.00004 -0.00004 2.04463 A9 2.04467 -0.00001 0.00000 -0.00005 -0.00005 2.04462 A10 1.80636 0.00000 0.00000 -0.00006 -0.00006 1.80630 A11 2.08958 0.00000 0.00000 0.00002 0.00002 2.08960 A12 2.07585 0.00000 0.00000 0.00005 0.00005 2.07590 A13 1.77954 0.00000 0.00000 -0.00012 -0.00012 1.77942 A14 1.57962 0.00000 0.00000 -0.00003 -0.00003 1.57959 A15 1.99710 0.00000 0.00000 0.00004 0.00004 1.99714 A16 1.80636 0.00000 0.00000 -0.00006 -0.00006 1.80630 A17 1.57962 0.00000 0.00000 -0.00003 -0.00003 1.57959 A18 1.77954 0.00000 0.00000 -0.00012 -0.00012 1.77942 A19 2.07585 0.00000 0.00000 0.00005 0.00005 2.07590 A20 2.08958 0.00000 0.00000 0.00002 0.00002 2.08960 A21 1.99710 0.00000 0.00000 0.00004 0.00004 1.99714 A22 2.13393 0.00001 0.00000 0.00008 0.00008 2.13401 A23 2.04467 -0.00001 0.00000 -0.00005 -0.00005 2.04462 A24 2.04467 -0.00001 0.00000 -0.00004 -0.00004 2.04463 A25 1.80633 0.00000 0.00000 -0.00005 -0.00005 1.80629 A26 1.57961 0.00000 0.00000 -0.00004 -0.00004 1.57957 A27 1.77952 0.00000 0.00000 -0.00008 -0.00008 1.77944 A28 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A29 2.08959 0.00000 0.00000 0.00002 0.00002 2.08962 A30 1.99711 0.00000 0.00000 0.00003 0.00003 1.99714 D1 1.12035 0.00000 0.00000 0.00007 0.00007 1.12042 D2 -1.64559 0.00000 0.00000 0.00009 0.00009 -1.64550 D3 3.08356 -0.00001 0.00000 -0.00006 -0.00006 3.08350 D4 0.31762 0.00000 0.00000 -0.00004 -0.00004 0.31758 D5 -0.59397 0.00000 0.00000 0.00013 0.00013 -0.59384 D6 2.92327 0.00000 0.00000 0.00015 0.00015 2.92342 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09408 0.00000 0.00000 -0.00002 -0.00002 -2.09410 D9 2.17982 0.00000 0.00000 -0.00003 -0.00003 2.17979 D10 -2.17981 0.00000 0.00000 0.00003 0.00003 -2.17978 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00931 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09409 0.00000 0.00000 0.00002 0.00002 2.09411 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12037 0.00000 0.00000 -0.00007 -0.00007 -1.12044 D17 -3.08361 0.00000 0.00000 0.00011 0.00011 -3.08350 D18 0.59399 0.00000 0.00000 -0.00012 -0.00012 0.59387 D19 1.64557 0.00000 0.00000 -0.00008 -0.00008 1.64549 D20 -0.31767 0.00000 0.00000 0.00010 0.00010 -0.31757 D21 -2.92325 0.00000 0.00000 -0.00013 -0.00013 -2.92339 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09409 0.00000 0.00000 0.00003 0.00003 2.09413 D24 -2.17981 0.00000 0.00000 0.00005 0.00005 -2.17976 D25 2.17982 0.00000 0.00000 -0.00005 -0.00005 2.17977 D26 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09408 0.00000 0.00000 -0.00004 -0.00004 -2.09412 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00000 0.00002 0.00002 2.00931 D31 1.12037 0.00000 0.00000 0.00007 0.00007 1.12043 D32 -1.64557 0.00000 0.00000 0.00008 0.00008 -1.64549 D33 -0.59399 0.00000 0.00000 0.00012 0.00012 -0.59387 D34 2.92325 0.00000 0.00000 0.00013 0.00013 2.92339 D35 3.08361 0.00000 0.00000 -0.00011 -0.00011 3.08349 D36 0.31766 0.00000 0.00000 -0.00009 -0.00009 0.31757 D37 -1.12036 0.00000 0.00000 -0.00007 -0.00007 -1.12043 D38 0.59397 0.00000 0.00000 -0.00013 -0.00013 0.59384 D39 -3.08357 0.00001 0.00000 0.00006 0.00006 -3.08351 D40 1.64558 0.00000 0.00000 -0.00009 -0.00009 1.64550 D41 -2.92327 0.00000 0.00000 -0.00015 -0.00015 -2.92343 D42 -0.31762 0.00000 0.00000 0.00004 0.00004 -0.31758 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000163 0.000060 NO RMS Displacement 0.000064 0.000040 NO Predicted change in Energy=-5.381658D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322799 -2.167779 1.496241 2 6 0 -1.055877 -0.816800 1.707613 3 6 0 -1.117644 0.123128 0.681057 4 6 0 0.488060 -0.509964 -0.694090 5 6 0 1.022902 -1.636419 -0.072687 6 6 0 0.282939 -2.800888 0.121056 7 1 0 -1.209712 -2.874022 2.314750 8 1 0 -0.459747 -0.558274 2.584165 9 1 0 1.890612 -1.484975 0.571280 10 1 0 -0.454769 -3.085401 -0.624640 11 1 0 0.723664 -3.636315 0.658965 12 1 0 -2.074375 -2.446828 0.762424 13 1 0 -0.848690 1.157292 0.880285 14 1 0 -1.855782 -0.005650 -0.106211 15 1 0 -0.236168 -0.644222 -1.493271 16 1 0 1.084631 0.395027 -0.775433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393223 0.000000 3 C 2.440260 1.393232 0.000000 4 C 3.290154 2.871597 2.206835 0.000000 5 C 2.871619 2.857020 2.871597 1.393233 0.000000 6 C 2.206889 2.871619 3.290152 2.440260 1.393223 7 H 1.086979 2.150452 3.414723 4.186205 3.495151 8 H 2.125780 1.091123 2.125784 3.412862 3.227925 9 H 3.412885 3.227925 3.412865 2.125784 1.091123 10 H 2.468531 3.308668 3.526883 2.743469 2.141895 11 H 2.654363 3.495153 4.186205 3.414724 2.150452 12 H 1.086841 2.141895 2.743470 3.526890 3.308670 13 H 3.414715 2.150451 1.086979 2.654299 3.495115 14 H 2.743488 2.141908 1.086840 2.468508 3.308678 15 H 3.526922 3.308680 2.468507 1.086840 2.141908 16 H 4.186192 3.495113 2.654300 1.086979 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654364 0.000000 8 H 3.412888 2.449024 0.000000 9 H 2.125780 3.818527 3.230273 0.000000 10 H 1.086841 3.042143 4.084461 3.080974 0.000000 11 H 1.086979 2.657190 3.818533 2.449025 1.827526 12 H 2.468530 1.827526 3.080974 4.084461 2.225948 13 H 4.186192 4.294126 2.449011 3.818485 4.518896 14 H 3.526916 3.808676 3.080978 4.084466 3.422934 15 H 2.743489 4.518940 4.084466 3.080979 2.600320 16 H 3.414715 5.049745 3.818479 2.449010 3.808658 11 12 13 14 15 11 H 0.000000 12 H 3.042138 0.000000 13 H 5.049748 3.808659 0.000000 14 H 4.518934 2.600320 1.827523 0.000000 15 H 3.808677 3.422946 3.042105 2.225952 0.000000 16 H 4.294126 4.518902 2.657100 3.042110 1.827523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.103447 1.220129 0.177012 2 6 0 -1.428510 -0.000001 -0.411789 3 6 0 -1.103415 -1.220131 0.177017 4 6 0 1.103420 -1.220128 0.177014 5 6 0 1.428510 0.000005 -0.411789 6 6 0 1.103442 1.220132 0.177016 7 1 0 -1.328598 2.147064 -0.344162 8 1 0 -1.615136 -0.000008 -1.486833 9 1 0 1.615136 0.000002 -1.486833 10 1 0 1.112971 1.300149 1.260865 11 1 0 1.328592 2.147069 -0.344154 12 1 0 -1.112978 1.300151 1.260861 13 1 0 -1.328547 -2.147062 -0.344172 14 1 0 -1.112972 -1.300169 1.260864 15 1 0 1.112980 -1.300170 1.260860 16 1 0 1.328553 -2.147057 -0.344179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422255 3.5666435 2.2801540 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1411901801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19627039. 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) = -234.543093071 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0102 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 0.000002998 0.000005813 0.000002337 2 6 -0.000014321 0.000000149 -0.000001627 3 6 0.000009098 -0.000003727 0.000002425 4 6 0.000000110 -0.000000186 0.000010130 5 6 -0.000000570 -0.000005247 -0.000013413 6 6 0.000004364 0.000005266 0.000001160 7 1 0.000000630 0.000000642 -0.000000400 8 1 0.000004298 -0.000001891 -0.000003624 9 1 -0.000004328 0.000001503 0.000003764 10 1 0.000000375 -0.000000794 -0.000000372 11 1 -0.000000111 0.000000961 0.000000266 12 1 -0.000000690 -0.000000344 0.000000526 13 1 -0.000000936 -0.000000479 0.000000208 14 1 -0.000001680 0.000000087 0.000000670 15 1 0.000000737 -0.000000898 -0.000001399 16 1 0.000000025 -0.000000856 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014321 RMS 0.000004083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006344 RMS 0.000001764 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 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 --- -0.03737 0.00559 0.00942 0.01375 0.01912 Eigenvalues --- 0.02130 0.02916 0.03065 0.03953 0.05146 Eigenvalues --- 0.05189 0.05972 0.06327 0.06343 0.06399 Eigenvalues --- 0.06534 0.07761 0.08121 0.08194 0.08310 Eigenvalues --- 0.08744 0.09162 0.09681 0.14976 0.15029 Eigenvalues --- 0.15894 0.19289 0.19698 0.34375 0.34396 Eigenvalues --- 0.34396 0.34406 0.34416 0.34416 0.34420 Eigenvalues --- 0.34424 0.34562 0.35108 0.37969 0.37980 Eigenvalues --- 0.40034 0.431221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D38 D5 D34 1 0.57984 -0.56746 0.13424 -0.13419 0.12201 D21 A5 A26 R10 R5 1 -0.12198 0.11848 0.11846 -0.11538 -0.11538 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05052 0.10043 0.00000 -0.03737 2 R2 -0.58586 -0.56746 0.00000 0.00559 3 R3 0.00443 0.00091 0.00000 0.00942 4 R4 0.00331 0.00468 0.00000 0.01375 5 R5 -0.05052 -0.11538 0.00000 0.01912 6 R6 0.00000 0.00148 0.00000 0.02130 7 R7 0.58585 0.57984 0.00000 0.02916 8 R8 -0.00443 -0.00390 0.00001 0.03065 9 R9 -0.00331 -0.00424 0.00000 0.03953 10 R10 -0.05052 -0.11538 0.00000 0.05146 11 R11 -0.00331 -0.00424 0.00000 0.05189 12 R12 -0.00443 -0.00390 0.00000 0.05972 13 R13 0.05052 0.10043 0.00000 0.06327 14 R14 0.00000 0.00148 0.00000 0.06343 15 R15 0.00331 0.00468 0.00000 0.06399 16 R16 0.00443 0.00091 0.00000 0.06534 17 A1 0.10982 0.10037 0.00000 0.07761 18 A2 -0.04571 -0.04793 0.00000 0.08121 19 A3 -0.01258 -0.03219 0.00000 0.08194 20 A4 0.04210 -0.01367 0.00000 0.08310 21 A5 -0.00279 0.11848 0.00000 0.08744 22 A6 -0.02020 -0.02425 0.00000 0.09162 23 A7 0.00000 -0.00178 0.00000 0.09681 24 A8 -0.00674 -0.00585 0.00000 0.14976 25 A9 0.00674 0.00068 0.00000 0.15029 26 A10 -0.10981 -0.10402 0.00000 0.15894 27 A11 0.04571 0.04915 0.00000 0.19289 28 A12 0.01259 0.02113 0.00001 0.19698 29 A13 -0.04211 0.00677 0.00000 0.34375 30 A14 0.00278 -0.07644 0.00000 0.34396 31 A15 0.02020 0.01857 0.00000 0.34396 32 A16 -0.10981 -0.10403 0.00000 0.34406 33 A17 0.00278 -0.07641 0.00000 0.34416 34 A18 -0.04211 0.00675 0.00000 0.34416 35 A19 0.01259 0.02112 0.00000 0.34420 36 A20 0.04571 0.04916 0.00000 0.34424 37 A21 0.02020 0.01857 0.00000 0.34562 38 A22 0.00000 -0.00177 0.00000 0.35108 39 A23 0.00674 0.00068 0.00000 0.37969 40 A24 -0.00674 -0.00586 0.00000 0.37980 41 A25 0.10982 0.10038 0.00000 0.40034 42 A26 -0.00279 0.11846 -0.00001 0.43122 43 A27 0.04210 -0.01365 0.000001000.00000 44 A28 -0.01258 -0.03217 0.000001000.00000 45 A29 -0.04571 -0.04795 0.000001000.00000 46 A30 -0.02020 -0.02425 0.000001000.00000 47 D1 0.05449 0.05566 0.000001000.00000 48 D2 0.05313 0.07650 0.000001000.00000 49 D3 0.16338 0.08673 0.000001000.00000 50 D4 0.16202 0.10757 0.000001000.00000 51 D5 -0.00330 -0.13419 0.000001000.00000 52 D6 -0.00466 -0.11335 0.000001000.00000 53 D7 0.00000 -0.00007 0.000001000.00000 54 D8 -0.00245 -0.01497 0.000001000.00000 55 D9 0.01439 -0.01674 0.000001000.00000 56 D10 -0.01439 0.01659 0.000001000.00000 57 D11 -0.01684 0.00169 0.000001000.00000 58 D12 0.00000 -0.00008 0.000001000.00000 59 D13 0.00245 0.01481 0.000001000.00000 60 D14 0.00000 -0.00008 0.000001000.00000 61 D15 0.01684 -0.00186 0.000001000.00000 62 D16 0.05450 0.04584 0.000001000.00000 63 D17 0.16338 0.08758 0.000001000.00000 64 D18 -0.00329 -0.09982 0.000001000.00000 65 D19 0.05314 0.02368 0.000001000.00000 66 D20 0.16202 0.06542 0.000001000.00000 67 D21 -0.00466 -0.12198 0.000001000.00000 68 D22 0.00000 -0.00006 0.000001000.00000 69 D23 -0.00245 -0.01513 0.000001000.00000 70 D24 0.01439 -0.01349 0.000001000.00000 71 D25 -0.01439 0.01337 0.000001000.00000 72 D26 -0.01684 -0.00170 0.000001000.00000 73 D27 0.00000 -0.00006 0.000001000.00000 74 D28 0.00245 0.01500 0.000001000.00000 75 D29 0.00000 -0.00007 0.000001000.00000 76 D30 0.01684 0.00158 0.000001000.00000 77 D31 -0.05450 -0.04579 0.000001000.00000 78 D32 -0.05314 -0.02363 0.000001000.00000 79 D33 0.00329 0.09985 0.000001000.00000 80 D34 0.00466 0.12201 0.000001000.00000 81 D35 -0.16338 -0.08756 0.000001000.00000 82 D36 -0.16202 -0.06540 0.000001000.00000 83 D37 -0.05449 -0.05559 0.000001000.00000 84 D38 0.00330 0.13424 0.000001000.00000 85 D39 -0.16337 -0.08668 0.000001000.00000 86 D40 -0.05313 -0.07643 0.000001000.00000 87 D41 0.00466 0.11341 0.000001000.00000 88 D42 -0.16201 -0.10752 0.000001000.00000 RFO step: Lambda0=1.333902051D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002778 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 2.63281 -0.00001 0.00000 -0.00001 -0.00001 2.63280 R2 4.17042 0.00000 0.00000 -0.00005 -0.00005 4.17036 R3 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R5 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63281 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06193 R7 4.17031 0.00000 0.00000 -0.00001 -0.00001 4.17031 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R10 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63281 R11 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R12 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63281 -0.00001 0.00000 -0.00001 -0.00001 2.63280 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06193 R15 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R16 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80629 0.00000 0.00000 0.00001 0.00001 1.80630 A2 2.08962 0.00000 0.00000 -0.00001 -0.00001 2.08960 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77944 0.00000 0.00000 -0.00002 -0.00002 1.77942 A5 1.57956 0.00000 0.00000 0.00004 0.00004 1.57960 A6 1.99714 0.00000 0.00000 0.00000 0.00000 1.99714 A7 2.13401 0.00000 0.00000 0.00000 0.00000 2.13400 A8 2.04463 0.00000 0.00000 -0.00001 -0.00001 2.04462 A9 2.04462 0.00000 0.00000 -0.00001 -0.00001 2.04461 A10 1.80630 0.00000 0.00000 0.00001 0.00001 1.80631 A11 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A12 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A13 1.77942 0.00000 0.00000 -0.00002 -0.00002 1.77940 A14 1.57959 0.00000 0.00000 0.00003 0.00003 1.57962 A15 1.99714 0.00000 0.00000 0.00000 0.00000 1.99714 A16 1.80630 0.00000 0.00000 0.00001 0.00001 1.80631 A17 1.57959 0.00000 0.00000 0.00003 0.00003 1.57962 A18 1.77942 0.00000 0.00000 -0.00002 -0.00002 1.77940 A19 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A20 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A21 1.99714 0.00000 0.00000 0.00000 0.00000 1.99714 A22 2.13401 0.00000 0.00000 0.00000 0.00000 2.13400 A23 2.04462 0.00000 0.00000 -0.00001 -0.00001 2.04461 A24 2.04463 0.00000 0.00000 -0.00001 -0.00001 2.04462 A25 1.80629 0.00000 0.00000 0.00001 0.00001 1.80630 A26 1.57957 0.00000 0.00000 0.00004 0.00004 1.57960 A27 1.77944 0.00000 0.00000 -0.00002 -0.00002 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08962 0.00000 0.00000 -0.00001 -0.00001 2.08960 A30 1.99714 0.00000 0.00000 0.00000 0.00000 1.99714 D1 1.12042 0.00000 0.00000 -0.00002 -0.00002 1.12041 D2 -1.64550 0.00000 0.00000 0.00008 0.00008 -1.64542 D3 3.08350 0.00000 0.00000 -0.00004 -0.00004 3.08346 D4 0.31758 0.00000 0.00000 0.00005 0.00005 0.31763 D5 -0.59384 0.00000 0.00000 -0.00007 -0.00007 -0.59391 D6 2.92342 0.00000 0.00000 0.00002 0.00002 2.92345 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09410 0.00000 0.00000 -0.00002 -0.00002 -2.09412 D9 2.17979 0.00000 0.00000 -0.00002 -0.00002 2.17977 D10 -2.17978 0.00000 0.00000 0.00002 0.00002 -2.17976 D11 2.00931 0.00000 0.00000 0.00000 0.00000 2.00931 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09411 0.00000 0.00000 0.00001 0.00001 2.09412 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D16 -1.12044 0.00000 0.00000 0.00002 0.00002 -1.12042 D17 -3.08350 0.00000 0.00000 0.00005 0.00005 -3.08345 D18 0.59387 0.00000 0.00000 0.00006 0.00006 0.59393 D19 1.64549 0.00000 0.00000 -0.00007 -0.00007 1.64542 D20 -0.31757 0.00000 0.00000 -0.00004 -0.00004 -0.31761 D21 -2.92339 0.00000 0.00000 -0.00003 -0.00003 -2.92342 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00001 0.00001 2.09413 D24 -2.17976 0.00000 0.00000 0.00001 0.00001 -2.17975 D25 2.17977 0.00000 0.00000 -0.00002 -0.00002 2.17975 D26 -2.00930 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00931 0.00000 0.00000 0.00000 0.00000 2.00931 D31 1.12043 0.00000 0.00000 -0.00002 -0.00002 1.12041 D32 -1.64549 0.00000 0.00000 0.00007 0.00007 -1.64542 D33 -0.59387 0.00000 0.00000 -0.00006 -0.00006 -0.59394 D34 2.92339 0.00000 0.00000 0.00003 0.00003 2.92342 D35 3.08349 0.00000 0.00000 -0.00005 -0.00005 3.08345 D36 0.31757 0.00000 0.00000 0.00004 0.00004 0.31761 D37 -1.12043 0.00000 0.00000 0.00002 0.00002 -1.12041 D38 0.59384 0.00000 0.00000 0.00007 0.00007 0.59391 D39 -3.08351 0.00000 0.00000 0.00004 0.00004 -3.08347 D40 1.64550 0.00000 0.00000 -0.00008 -0.00008 1.64542 D41 -2.92343 0.00000 0.00000 -0.00002 -0.00002 -2.92345 D42 -0.31758 0.00000 0.00000 -0.00005 -0.00005 -0.31763 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000089 0.000060 NO RMS Displacement 0.000028 0.000040 YES Predicted change in Energy=-1.180210D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322793 -2.167778 1.496226 2 6 0 -1.055887 -0.816800 1.707607 3 6 0 -1.117645 0.123122 0.681055 4 6 0 0.488056 -0.509970 -0.694091 5 6 0 1.022896 -1.636421 -0.072698 6 6 0 0.282925 -2.800879 0.121059 7 1 0 -1.209676 -2.874017 2.314732 8 1 0 -0.459700 -0.558294 2.584126 9 1 0 1.890566 -1.484956 0.571321 10 1 0 -0.454754 -3.085423 -0.624655 11 1 0 0.723649 -3.636289 0.658994 12 1 0 -2.074399 -2.446834 0.762440 13 1 0 -0.848659 1.157277 0.880282 14 1 0 -1.855809 -0.005631 -0.106195 15 1 0 -0.236146 -0.644225 -1.493298 16 1 0 1.084619 0.395029 -0.775403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393220 0.000000 3 C 2.440248 1.393225 0.000000 4 C 3.290135 2.871594 2.206832 0.000000 5 C 2.871606 2.857027 2.871595 1.393225 0.000000 6 C 2.206861 2.871606 3.290133 2.440248 1.393220 7 H 1.086978 2.150440 3.414705 4.186171 3.495117 8 H 2.125769 1.091124 2.125770 3.412811 3.227873 9 H 3.412824 3.227873 3.412813 2.125771 1.091124 10 H 2.468542 3.308694 3.526906 2.743478 2.141895 11 H 2.654318 3.495118 4.186170 3.414706 2.150441 12 H 1.086842 2.141895 2.743479 3.526910 3.308695 13 H 3.414701 2.150440 1.086978 2.654274 3.495088 14 H 2.743490 2.141902 1.086842 2.468538 3.308707 15 H 3.526935 3.308708 2.468537 1.086842 2.141902 16 H 4.186157 3.495087 2.654275 1.086978 2.150440 6 7 8 9 10 6 C 0.000000 7 H 2.654319 0.000000 8 H 3.412826 2.449002 0.000000 9 H 2.125769 3.818438 3.230145 0.000000 10 H 1.086842 3.042136 4.084444 3.080970 0.000000 11 H 1.086978 2.657116 3.818442 2.449003 1.827524 12 H 2.468541 1.827524 3.080970 4.084443 2.226000 13 H 4.186156 4.294102 2.448992 3.818404 4.518905 14 H 3.526930 3.808676 3.080971 4.084452 3.422991 15 H 2.743490 4.518941 4.084452 3.080971 2.600342 16 H 3.414701 5.049691 3.818400 2.448991 3.808666 11 12 13 14 15 11 H 0.000000 12 H 3.042133 0.000000 13 H 5.049693 3.808667 0.000000 14 H 4.518937 2.600342 1.827524 0.000000 15 H 3.808676 3.423000 3.042115 2.226020 0.000000 16 H 4.294102 4.518909 2.657044 3.042118 1.827524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.103432 1.220124 0.177013 2 6 0 -1.428514 -0.000001 -0.411782 3 6 0 -1.103414 -1.220125 0.177017 4 6 0 1.103418 -1.220123 0.177015 5 6 0 1.428514 0.000003 -0.411782 6 6 0 1.103429 1.220126 0.177015 7 1 0 -1.328561 2.147051 -0.344182 8 1 0 -1.615073 -0.000007 -1.486839 9 1 0 1.615073 0.000000 -1.486839 10 1 0 1.112997 1.300165 1.260863 11 1 0 1.328556 2.147055 -0.344177 12 1 0 -1.113003 1.300166 1.260861 13 1 0 -1.328519 -2.147051 -0.344190 14 1 0 -1.113007 -1.300176 1.260864 15 1 0 1.113012 -1.300177 1.260862 16 1 0 1.328524 -2.147047 -0.344195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422568 3.5666715 2.2801728 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1419221154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19627039. 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) = -234.543093073 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0102 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 0.000001530 -0.000000498 0.000001892 2 6 -0.000005779 0.000000115 -0.000000181 3 6 0.000005823 0.000001017 -0.000000872 4 6 -0.000000702 0.000003583 0.000004724 5 6 0.000000224 -0.000002228 -0.000005331 6 6 0.000001409 -0.000000461 0.000001993 7 1 -0.000000241 -0.000000297 0.000000108 8 1 0.000002207 -0.000001306 -0.000002396 9 1 -0.000002847 0.000000678 0.000001933 10 1 -0.000000231 -0.000000192 0.000000115 11 1 0.000000012 -0.000000376 -0.000000085 12 1 0.000000032 -0.000000273 -0.000000125 13 1 -0.000001546 0.000000650 0.000000113 14 1 -0.000000078 -0.000000163 -0.000000213 15 1 -0.000000256 -0.000000117 -0.000000062 16 1 0.000000443 -0.000000132 -0.000001615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005823 RMS 0.000001944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003984 RMS 0.000000957 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 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 --- -0.03723 0.00559 0.00760 0.01375 0.01504 Eigenvalues --- 0.01912 0.02621 0.03284 0.03953 0.05147 Eigenvalues --- 0.05229 0.05863 0.06327 0.06384 0.06399 Eigenvalues --- 0.06534 0.07762 0.08118 0.08196 0.08310 Eigenvalues --- 0.08744 0.09185 0.09688 0.14975 0.15035 Eigenvalues --- 0.15894 0.18913 0.19289 0.34372 0.34396 Eigenvalues --- 0.34396 0.34407 0.34416 0.34416 0.34426 Eigenvalues --- 0.34428 0.34562 0.35080 0.37949 0.37980 Eigenvalues --- 0.40034 0.434581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D41 D18 1 0.58298 -0.56508 -0.12558 0.12536 -0.12006 D33 D5 D38 D21 D34 1 0.11980 -0.11710 0.11687 -0.11331 0.11305 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05052 0.10399 0.00000 -0.03723 2 R2 -0.58585 -0.56508 0.00000 0.00559 3 R3 0.00443 0.00200 0.00000 0.00760 4 R4 0.00331 0.00427 0.00000 0.01375 5 R5 -0.05052 -0.11007 0.00000 0.01504 6 R6 0.00000 0.00062 0.00000 0.01912 7 R7 0.58585 0.58298 0.00000 0.02621 8 R8 -0.00443 -0.00286 0.00000 0.03284 9 R9 -0.00331 -0.00459 0.00000 0.03953 10 R10 -0.05052 -0.11007 0.00000 0.05147 11 R11 -0.00331 -0.00458 0.00000 0.05229 12 R12 -0.00443 -0.00286 0.00000 0.05863 13 R13 0.05052 0.10399 0.00000 0.06327 14 R14 0.00000 0.00062 0.00000 0.06384 15 R15 0.00331 0.00427 0.00000 0.06399 16 R16 0.00443 0.00201 0.00000 0.06534 17 A1 0.10981 0.09882 0.00000 0.07762 18 A2 -0.04571 -0.04505 0.00000 0.08118 19 A3 -0.01259 -0.03474 0.00000 0.08196 20 A4 0.04211 -0.00384 0.00000 0.08310 21 A5 -0.00279 0.10679 0.00000 0.08744 22 A6 -0.02020 -0.02328 0.00000 0.09185 23 A7 0.00000 0.00195 0.00000 0.09688 24 A8 -0.00674 -0.00399 0.00000 0.14975 25 A9 0.00674 0.00455 0.00000 0.15035 26 A10 -0.10981 -0.10592 0.00000 0.15894 27 A11 0.04571 0.04875 0.00001 0.18913 28 A12 0.01259 0.02551 0.00000 0.19289 29 A13 -0.04211 0.01568 0.00000 0.34372 30 A14 0.00279 -0.09237 0.00000 0.34396 31 A15 0.02020 0.01894 0.00000 0.34396 32 A16 -0.10981 -0.10589 0.00000 0.34407 33 A17 0.00278 -0.09236 0.00000 0.34416 34 A18 -0.04211 0.01565 0.00000 0.34416 35 A19 0.01259 0.02551 0.00000 0.34426 36 A20 0.04571 0.04875 0.00000 0.34428 37 A21 0.02020 0.01894 0.00000 0.34562 38 A22 0.00000 0.00196 0.00000 0.35080 39 A23 0.00674 0.00458 0.00000 0.37949 40 A24 -0.00674 -0.00402 0.00000 0.37980 41 A25 0.10982 0.09880 0.00000 0.40034 42 A26 -0.00279 0.10679 0.00000 0.43458 43 A27 0.04211 -0.00381 0.000001000.00000 44 A28 -0.01259 -0.03473 0.000001000.00000 45 A29 -0.04571 -0.04506 0.000001000.00000 46 A30 -0.02020 -0.02328 0.000001000.00000 47 D1 0.05450 0.05714 0.000001000.00000 48 D2 0.05313 0.04866 0.000001000.00000 49 D3 0.16338 0.10085 0.000001000.00000 50 D4 0.16202 0.09237 0.000001000.00000 51 D5 -0.00330 -0.11710 0.000001000.00000 52 D6 -0.00466 -0.12558 0.000001000.00000 53 D7 0.00000 0.00023 0.000001000.00000 54 D8 -0.00245 -0.00850 0.000001000.00000 55 D9 0.01439 -0.00956 0.000001000.00000 56 D10 -0.01439 0.01002 0.000001000.00000 57 D11 -0.01684 0.00129 0.000001000.00000 58 D12 0.00000 0.00022 0.000001000.00000 59 D13 0.00245 0.00895 0.000001000.00000 60 D14 0.00000 0.00022 0.000001000.00000 61 D15 0.01684 -0.00084 0.000001000.00000 62 D16 0.05450 0.04423 0.000001000.00000 63 D17 0.16338 0.07635 0.000001000.00000 64 D18 -0.00330 -0.12006 0.000001000.00000 65 D19 0.05313 0.05098 0.000001000.00000 66 D20 0.16202 0.08311 0.000001000.00000 67 D21 -0.00466 -0.11331 0.000001000.00000 68 D22 0.00000 0.00025 0.000001000.00000 69 D23 -0.00246 -0.01505 0.000001000.00000 70 D24 0.01438 -0.01585 0.000001000.00000 71 D25 -0.01438 0.01635 0.000001000.00000 72 D26 -0.01684 0.00105 0.000001000.00000 73 D27 0.00000 0.00025 0.000001000.00000 74 D28 0.00246 0.01555 0.000001000.00000 75 D29 0.00000 0.00025 0.000001000.00000 76 D30 0.01684 -0.00055 0.000001000.00000 77 D31 -0.05450 -0.04447 0.000001000.00000 78 D32 -0.05314 -0.05122 0.000001000.00000 79 D33 0.00329 0.11980 0.000001000.00000 80 D34 0.00466 0.11305 0.000001000.00000 81 D35 -0.16338 -0.07662 0.000001000.00000 82 D36 -0.16202 -0.08337 0.000001000.00000 83 D37 -0.05449 -0.05734 0.000001000.00000 84 D38 0.00330 0.11687 0.000001000.00000 85 D39 -0.16338 -0.10108 0.000001000.00000 86 D40 -0.05313 -0.04885 0.000001000.00000 87 D41 0.00466 0.12536 0.000001000.00000 88 D42 -0.16201 -0.09259 0.000001000.00000 RFO step: Lambda0=8.168987015D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003122 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 2.63280 0.00000 0.00000 0.00001 0.00001 2.63282 R2 4.17036 0.00000 0.00000 -0.00015 -0.00015 4.17021 R3 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05383 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63281 0.00000 0.00000 0.00001 0.00001 2.63282 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17031 0.00000 0.00000 -0.00010 -0.00010 4.17021 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05383 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63281 0.00000 0.00000 0.00001 0.00001 2.63282 R11 2.05383 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63280 0.00000 0.00000 0.00001 0.00001 2.63282 R14 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05383 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80630 0.00000 0.00000 0.00002 0.00002 1.80632 A2 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A3 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07589 A4 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57960 0.00000 0.00000 0.00003 0.00003 1.57963 A6 1.99714 0.00000 0.00000 -0.00001 -0.00001 1.99712 A7 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A8 2.04462 0.00000 0.00000 -0.00002 -0.00002 2.04459 A9 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04459 A10 1.80631 0.00000 0.00000 0.00001 0.00001 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07590 0.00000 0.00000 -0.00001 -0.00001 2.07589 A13 1.77940 0.00000 0.00000 0.00000 0.00000 1.77940 A14 1.57962 0.00000 0.00000 0.00002 0.00002 1.57964 A15 1.99714 0.00000 0.00000 -0.00001 -0.00001 1.99713 A16 1.80631 0.00000 0.00000 0.00001 0.00001 1.80632 A17 1.57962 0.00000 0.00000 0.00002 0.00002 1.57964 A18 1.77940 0.00000 0.00000 0.00000 0.00000 1.77940 A19 2.07590 0.00000 0.00000 -0.00001 -0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99714 0.00000 0.00000 -0.00001 -0.00001 1.99713 A22 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A23 2.04461 0.00000 0.00000 -0.00002 -0.00002 2.04459 A24 2.04462 0.00000 0.00000 -0.00002 -0.00002 2.04459 A25 1.80630 0.00000 0.00000 0.00002 0.00002 1.80632 A26 1.57960 0.00000 0.00000 0.00003 0.00003 1.57963 A27 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07589 0.00000 0.00000 -0.00001 -0.00001 2.07589 A29 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A30 1.99714 0.00000 0.00000 -0.00001 -0.00001 1.99712 D1 1.12041 0.00000 0.00000 -0.00003 -0.00003 1.12037 D2 -1.64542 0.00000 0.00000 0.00008 0.00008 -1.64535 D3 3.08346 0.00000 0.00000 -0.00002 -0.00002 3.08344 D4 0.31763 0.00000 0.00000 0.00009 0.00009 0.31772 D5 -0.59391 0.00000 0.00000 -0.00008 -0.00008 -0.59399 D6 2.92345 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09412 D9 2.17977 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00931 0.00000 0.00000 -0.00001 -0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D16 -1.12042 0.00000 0.00000 0.00004 0.00004 -1.12037 D17 -3.08345 0.00000 0.00000 0.00003 0.00003 -3.08341 D18 0.59393 0.00000 0.00000 0.00007 0.00007 0.59400 D19 1.64542 0.00000 0.00000 -0.00007 -0.00007 1.64535 D20 -0.31761 0.00000 0.00000 -0.00008 -0.00008 -0.31769 D21 -2.92342 0.00000 0.00000 -0.00004 -0.00004 -2.92346 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17975 D25 2.17975 0.00000 0.00000 0.00000 0.00000 2.17975 D26 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00931 0.00000 0.00000 -0.00001 -0.00001 2.00930 D31 1.12041 0.00000 0.00000 -0.00004 -0.00004 1.12038 D32 -1.64542 0.00000 0.00000 0.00007 0.00007 -1.64535 D33 -0.59394 0.00000 0.00000 -0.00006 -0.00006 -0.59400 D34 2.92342 0.00000 0.00000 0.00005 0.00005 2.92346 D35 3.08345 0.00000 0.00000 -0.00003 -0.00003 3.08342 D36 0.31761 0.00000 0.00000 0.00008 0.00008 0.31769 D37 -1.12041 0.00000 0.00000 0.00004 0.00004 -1.12037 D38 0.59391 0.00000 0.00000 0.00009 0.00009 0.59399 D39 -3.08347 0.00000 0.00000 0.00002 0.00002 -3.08344 D40 1.64542 0.00000 0.00000 -0.00007 -0.00007 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31763 0.00000 0.00000 -0.00009 -0.00009 -0.31772 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000111 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-7.325721D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322767 -2.167797 1.496202 2 6 0 -1.055890 -0.816806 1.707589 3 6 0 -1.117625 0.123124 0.681038 4 6 0 0.488037 -0.509954 -0.694078 5 6 0 1.022878 -1.636420 -0.072703 6 6 0 0.282897 -2.800875 0.121086 7 1 0 -1.209645 -2.874028 2.314716 8 1 0 -0.459649 -0.558321 2.584077 9 1 0 1.890507 -1.484936 0.571364 10 1 0 -0.454757 -3.085449 -0.624643 11 1 0 0.723632 -3.636277 0.659028 12 1 0 -2.074398 -2.446859 0.762444 13 1 0 -0.848632 1.157277 0.880275 14 1 0 -1.855802 -0.005606 -0.106205 15 1 0 -0.236150 -0.644202 -1.493302 16 1 0 1.084608 0.395041 -0.775386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 C 2.440265 1.393229 0.000000 4 C 3.290103 2.871563 2.206781 0.000000 5 C 2.871563 2.857006 2.871563 1.393229 0.000000 6 C 2.206782 2.871563 3.290103 2.440265 1.393228 7 H 1.086980 2.150443 3.414717 4.186145 3.495083 8 H 2.125760 1.091123 2.125760 3.412733 3.227795 9 H 3.412733 3.227795 3.412732 2.125760 1.091123 10 H 2.468503 3.308687 3.526917 2.743512 2.141899 11 H 2.654250 3.495082 4.186145 3.414717 2.150444 12 H 1.086843 2.141899 2.743512 3.526915 3.308686 13 H 3.414716 2.150444 1.086979 2.654230 3.495062 14 H 2.743520 2.141903 1.086843 2.468510 3.308696 15 H 3.526926 3.308696 2.468510 1.086843 2.141903 16 H 4.186132 3.495063 2.654230 1.086979 2.150444 6 7 8 9 10 6 C 0.000000 7 H 2.654250 0.000000 8 H 3.412733 2.448989 0.000000 9 H 2.125760 3.818349 3.229993 0.000000 10 H 1.086843 3.042102 4.084395 3.080964 0.000000 11 H 1.086980 2.657045 3.818348 2.448989 1.827518 12 H 2.468503 1.827518 3.080964 4.084395 2.225993 13 H 4.186132 4.294109 2.448985 3.818324 4.518921 14 H 3.526928 3.808703 3.080966 4.084402 3.423030 15 H 2.743519 4.518940 4.084402 3.080966 2.600393 16 H 3.414716 5.049667 3.818326 2.448985 3.808698 11 12 13 14 15 11 H 0.000000 12 H 3.042102 0.000000 13 H 5.049666 3.808698 0.000000 14 H 4.518941 2.600394 1.827520 0.000000 15 H 3.808703 3.423027 3.042093 2.226009 0.000000 16 H 4.294109 4.518920 2.656997 3.042093 1.827520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.103391 1.220133 0.177011 2 6 0 -1.428503 0.000001 -0.411770 3 6 0 -1.103391 -1.220132 0.177012 4 6 0 1.103390 -1.220132 0.177013 5 6 0 1.428503 0.000000 -0.411770 6 6 0 1.103391 1.220133 0.177010 7 1 0 -1.328523 2.147056 -0.344194 8 1 0 -1.614997 0.000000 -1.486837 9 1 0 1.614997 -0.000001 -1.486837 10 1 0 1.112997 1.300194 1.260858 11 1 0 1.328522 2.147055 -0.344195 12 1 0 -1.112996 1.300193 1.260859 13 1 0 -1.328498 -2.147054 -0.344206 14 1 0 -1.113005 -1.300201 1.260859 15 1 0 1.113004 -1.300200 1.260860 16 1 0 1.328499 -2.147054 -0.344204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422174 3.5668054 2.2802107 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1429236906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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) = -234.543093073 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0102 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 -0.000000088 0.000001835 0.000000190 2 6 -0.000000700 0.000000145 -0.000002378 3 6 0.000001445 -0.000001928 0.000001768 4 6 0.000000728 -0.000001662 0.000002386 5 6 -0.000002056 0.000000695 -0.000001225 6 6 0.000000925 0.000001418 -0.000000670 7 1 -0.000000034 0.000000509 -0.000000068 8 1 0.000000342 -0.000000023 0.000000138 9 1 0.000000097 0.000000063 0.000000349 10 1 0.000000042 -0.000000084 -0.000000033 11 1 0.000000177 0.000000427 -0.000000252 12 1 -0.000000090 -0.000000031 0.000000068 13 1 -0.000001346 -0.000000235 0.000000566 14 1 0.000000099 -0.000000110 0.000000029 15 1 -0.000000012 -0.000000071 0.000000114 16 1 0.000000470 -0.000000948 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000000937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003216 RMS 0.000000645 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 --- -0.03760 0.00559 0.00802 0.01375 0.01462 Eigenvalues --- 0.01913 0.02536 0.03339 0.03953 0.05147 Eigenvalues --- 0.05300 0.05794 0.06327 0.06378 0.06399 Eigenvalues --- 0.06534 0.07762 0.08114 0.08192 0.08310 Eigenvalues --- 0.08744 0.09157 0.09674 0.14975 0.15043 Eigenvalues --- 0.15894 0.18740 0.19289 0.34372 0.34396 Eigenvalues --- 0.34396 0.34410 0.34416 0.34416 0.34428 Eigenvalues --- 0.34432 0.34562 0.35085 0.37958 0.37980 Eigenvalues --- 0.40034 0.435521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D41 D5 1 0.58074 -0.56643 -0.12329 0.12316 -0.12073 D38 D18 D33 D21 D34 1 0.12058 -0.11605 0.11585 -0.11538 0.11519 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05052 0.10283 0.00000 -0.03760 2 R2 -0.58585 -0.56643 0.00000 0.00559 3 R3 0.00443 0.00181 0.00000 0.00802 4 R4 0.00331 0.00439 0.00000 0.01375 5 R5 -0.05052 -0.11118 0.00000 0.01462 6 R6 0.00000 0.00150 0.00000 0.01913 7 R7 0.58586 0.58074 0.00000 0.02536 8 R8 -0.00443 -0.00321 0.00000 0.03339 9 R9 -0.00331 -0.00444 0.00000 0.03953 10 R10 -0.05052 -0.11120 0.00000 0.05147 11 R11 -0.00331 -0.00442 0.00000 0.05300 12 R12 -0.00443 -0.00322 0.00000 0.05794 13 R13 0.05052 0.10286 0.00000 0.06327 14 R14 0.00000 0.00150 0.00000 0.06378 15 R15 0.00331 0.00437 0.00000 0.06399 16 R16 0.00443 0.00183 0.00000 0.06534 17 A1 0.10981 0.10018 0.00000 0.07762 18 A2 -0.04571 -0.04619 0.00000 0.08114 19 A3 -0.01259 -0.03429 0.00000 0.08192 20 A4 0.04211 -0.00521 0.00000 0.08310 21 A5 -0.00278 0.10666 0.00000 0.08744 22 A6 -0.02021 -0.02247 0.00000 0.09157 23 A7 0.00000 0.00160 0.00000 0.09674 24 A8 -0.00674 -0.00516 0.00000 0.14975 25 A9 0.00674 0.00415 0.00000 0.15043 26 A10 -0.10982 -0.10437 0.00000 0.15894 27 A11 0.04571 0.04470 0.00000 0.18740 28 A12 0.01259 0.03032 0.00000 0.19289 29 A13 -0.04211 0.01270 0.00000 0.34372 30 A14 0.00279 -0.09355 0.00000 0.34396 31 A15 0.02020 0.01980 0.00000 0.34396 32 A16 -0.10981 -0.10435 0.00000 0.34410 33 A17 0.00279 -0.09340 0.00000 0.34416 34 A18 -0.04211 0.01247 0.00000 0.34416 35 A19 0.01259 0.03022 0.00000 0.34428 36 A20 0.04571 0.04481 0.00000 0.34432 37 A21 0.02021 0.01982 0.00000 0.34562 38 A22 0.00000 0.00161 0.00000 0.35085 39 A23 0.00674 0.00423 0.00000 0.37958 40 A24 -0.00674 -0.00526 0.00000 0.37980 41 A25 0.10981 0.10016 0.00000 0.40034 42 A26 -0.00279 0.10652 -0.00001 0.43552 43 A27 0.04211 -0.00499 0.000001000.00000 44 A28 -0.01259 -0.03418 0.000001000.00000 45 A29 -0.04571 -0.04631 0.000001000.00000 46 A30 -0.02021 -0.02249 0.000001000.00000 47 D1 0.05450 0.05429 0.000001000.00000 48 D2 0.05313 0.05174 0.000001000.00000 49 D3 0.16338 0.09671 0.000001000.00000 50 D4 0.16202 0.09415 0.000001000.00000 51 D5 -0.00329 -0.12073 0.000001000.00000 52 D6 -0.00466 -0.12329 0.000001000.00000 53 D7 0.00000 0.00003 0.000001000.00000 54 D8 -0.00246 -0.00941 0.000001000.00000 55 D9 0.01439 -0.01109 0.000001000.00000 56 D10 -0.01439 0.01110 0.000001000.00000 57 D11 -0.01684 0.00167 0.000001000.00000 58 D12 0.00000 -0.00002 0.000001000.00000 59 D13 0.00246 0.00939 0.000001000.00000 60 D14 0.00000 -0.00004 0.000001000.00000 61 D15 0.01684 -0.00173 0.000001000.00000 62 D16 0.05449 0.04718 0.000001000.00000 63 D17 0.16338 0.08395 0.000001000.00000 64 D18 -0.00330 -0.11605 0.000001000.00000 65 D19 0.05313 0.04785 0.000001000.00000 66 D20 0.16201 0.08462 0.000001000.00000 67 D21 -0.00466 -0.11538 0.000001000.00000 68 D22 0.00000 0.00004 0.000001000.00000 69 D23 -0.00246 -0.01043 0.000001000.00000 70 D24 0.01439 -0.01093 0.000001000.00000 71 D25 -0.01439 0.01098 0.000001000.00000 72 D26 -0.01684 0.00050 0.000001000.00000 73 D27 0.00000 0.00001 0.000001000.00000 74 D28 0.00246 0.01045 0.000001000.00000 75 D29 0.00000 -0.00002 0.000001000.00000 76 D30 0.01684 -0.00052 0.000001000.00000 77 D31 -0.05450 -0.04723 0.000001000.00000 78 D32 -0.05313 -0.04789 0.000001000.00000 79 D33 0.00330 0.11585 0.000001000.00000 80 D34 0.00466 0.11519 0.000001000.00000 81 D35 -0.16338 -0.08421 0.000001000.00000 82 D36 -0.16201 -0.08487 0.000001000.00000 83 D37 -0.05450 -0.05430 0.000001000.00000 84 D38 0.00330 0.12058 0.000001000.00000 85 D39 -0.16338 -0.09692 0.000001000.00000 86 D40 -0.05313 -0.05172 0.000001000.00000 87 D41 0.00466 0.12316 0.000001000.00000 88 D42 -0.16201 -0.09434 0.000001000.00000 RFO step: Lambda0=7.617517728D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000763 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 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R2 4.17021 0.00000 0.00000 0.00001 0.00001 4.17022 R3 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17021 0.00000 0.00000 0.00001 0.00001 4.17022 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57963 0.00000 0.00000 0.00000 0.00000 1.57964 A6 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 A7 2.13401 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A9 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A10 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77940 0.00000 0.00000 0.00002 0.00002 1.77942 A14 1.57964 0.00000 0.00000 0.00000 0.00000 1.57964 A15 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A17 1.57964 0.00000 0.00000 0.00000 0.00000 1.57964 A18 1.77940 0.00000 0.00000 0.00002 0.00002 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 A22 2.13401 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A24 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57963 0.00000 0.00000 0.00000 0.00000 1.57964 A27 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 D1 1.12037 0.00000 0.00000 0.00000 0.00000 1.12038 D2 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D3 3.08344 0.00000 0.00000 0.00000 0.00000 3.08344 D4 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D5 -0.59399 0.00000 0.00000 0.00000 0.00000 -0.59399 D6 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09412 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D16 -1.12037 0.00000 0.00000 0.00000 0.00000 -1.12038 D17 -3.08341 0.00000 0.00000 -0.00003 -0.00003 -3.08344 D18 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D19 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D20 -0.31769 0.00000 0.00000 -0.00002 -0.00002 -0.31772 D21 -2.92346 0.00000 0.00000 -0.00001 -0.00001 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09412 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D25 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D26 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D32 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D33 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D34 2.92346 0.00000 0.00000 0.00001 0.00001 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08344 D36 0.31769 0.00000 0.00000 0.00002 0.00002 0.31772 D37 -1.12037 0.00000 0.00000 0.00000 0.00000 -1.12038 D38 0.59399 0.00000 0.00000 0.00000 0.00000 0.59399 D39 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08344 D40 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D41 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D42 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-9.805386D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 1.3415 1.5077 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 3.415 1.5549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 1.0863 1.1006 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 1.0883 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 1.5077 1.3415 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 1.0922 1.0922 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 1.5549 3.415 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 1.1006 1.0863 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 1.0989 1.0883 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 1.5077 1.3415 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 1.0989 1.0883 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 1.1006 1.0863 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 1.3415 1.5077 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 1.0922 1.0922 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 1.0883 1.0989 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 1.0863 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4945 60.1225 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7249 121.8733 112.8888 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9395 121.7011 113.1216 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9534 98.1342 111.3488 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5064 112.7151 112.7944 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4268 116.4253 106.7749 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2699 125.2677 125.2677 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1466 119.0897 115.6412 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1465 115.6411 119.0897 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4945 100.0 60.1222 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7248 112.8888 121.8733 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9398 113.1215 121.7012 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9522 111.3488 98.134 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5068 112.7943 112.7155 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.427 106.775 116.4252 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4945 100.0 60.1225 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5068 112.7944 112.7151 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9522 111.3488 98.1342 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9398 113.1216 121.7011 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7248 112.8888 121.8733 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.427 106.7749 116.4253 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2699 125.2677 125.2677 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1465 115.6412 119.0897 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1466 119.0897 115.6411 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4945 60.1222 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5064 112.7154 112.7943 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9534 98.134 111.3488 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9395 121.7012 113.1215 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7249 121.8733 112.8888 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4268 116.4252 106.775 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1928 99.2649 119.6598 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2715 -80.2715 -59.8909 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6683 179.7635 -121.9354 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2041 0.2271 58.5139 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0331 -0.4414 -0.5422 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5026 -179.9779 179.9071 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -0.0001 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9845 -114.6135 -120.4389 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8912 122.2122 119.5354 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8913 -122.2123 -119.5354 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1243 123.1743 120.0257 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 0.0 0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9844 114.6135 120.4391 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 0.0 0.0001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1244 -123.1742 -120.0255 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1927 -119.6593 -99.2653 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6666 121.936 -179.7634 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0338 0.5427 0.4413 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2715 59.8914 80.2712 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2024 -58.5133 -0.2269 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.502 -179.9066 179.9778 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 -0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9848 120.439 114.6135 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8906 -119.5354 -122.2122 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8905 119.5354 122.2123 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1246 -120.0255 -123.1742 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0001 0.0 0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9849 -120.439 -114.6135 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0001 0.0001 0.0001 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1245 120.0256 123.1743 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1928 119.6598 99.2649 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2715 -59.8909 -80.2715 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0337 -0.5422 -0.4414 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.502 179.9071 -179.9779 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6667 -121.9354 179.7635 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2025 58.5139 0.2271 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1927 -99.2653 -119.6593 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0332 0.4413 0.5427 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6683 -179.7634 121.936 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2715 80.2712 59.8914 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5026 179.9778 -179.9066 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.204 -0.2269 -58.5133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322767 -2.167797 1.496202 2 6 0 -1.055890 -0.816806 1.707589 3 6 0 -1.117625 0.123124 0.681038 4 6 0 0.488037 -0.509954 -0.694078 5 6 0 1.022878 -1.636420 -0.072703 6 6 0 0.282897 -2.800875 0.121086 7 1 0 -1.209645 -2.874028 2.314716 8 1 0 -0.459649 -0.558321 2.584077 9 1 0 1.890507 -1.484936 0.571364 10 1 0 -0.454757 -3.085449 -0.624643 11 1 0 0.723632 -3.636277 0.659028 12 1 0 -2.074398 -2.446859 0.762444 13 1 0 -0.848632 1.157277 0.880275 14 1 0 -1.855802 -0.005606 -0.106205 15 1 0 -0.236150 -0.644202 -1.493302 16 1 0 1.084608 0.395041 -0.775386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 C 2.440265 1.393229 0.000000 4 C 3.290103 2.871563 2.206781 0.000000 5 C 2.871563 2.857006 2.871563 1.393229 0.000000 6 C 2.206782 2.871563 3.290103 2.440265 1.393228 7 H 1.086980 2.150443 3.414717 4.186145 3.495083 8 H 2.125760 1.091123 2.125760 3.412733 3.227795 9 H 3.412733 3.227795 3.412732 2.125760 1.091123 10 H 2.468503 3.308687 3.526917 2.743512 2.141899 11 H 2.654250 3.495082 4.186145 3.414717 2.150444 12 H 1.086843 2.141899 2.743512 3.526915 3.308686 13 H 3.414716 2.150444 1.086979 2.654230 3.495062 14 H 2.743520 2.141903 1.086843 2.468510 3.308696 15 H 3.526926 3.308696 2.468510 1.086843 2.141903 16 H 4.186132 3.495063 2.654230 1.086979 2.150444 6 7 8 9 10 6 C 0.000000 7 H 2.654250 0.000000 8 H 3.412733 2.448989 0.000000 9 H 2.125760 3.818349 3.229993 0.000000 10 H 1.086843 3.042102 4.084395 3.080964 0.000000 11 H 1.086980 2.657045 3.818348 2.448989 1.827518 12 H 2.468503 1.827518 3.080964 4.084395 2.225993 13 H 4.186132 4.294109 2.448985 3.818324 4.518921 14 H 3.526928 3.808703 3.080966 4.084402 3.423030 15 H 2.743519 4.518940 4.084402 3.080966 2.600393 16 H 3.414716 5.049667 3.818326 2.448985 3.808698 11 12 13 14 15 11 H 0.000000 12 H 3.042102 0.000000 13 H 5.049666 3.808698 0.000000 14 H 4.518941 2.600394 1.827520 0.000000 15 H 3.808703 3.423027 3.042093 2.226009 0.000000 16 H 4.294109 4.518920 2.656997 3.042093 1.827520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.103391 1.220133 0.177011 2 6 0 -1.428503 0.000001 -0.411770 3 6 0 -1.103391 -1.220132 0.177012 4 6 0 1.103390 -1.220132 0.177013 5 6 0 1.428503 0.000000 -0.411770 6 6 0 1.103391 1.220133 0.177010 7 1 0 -1.328523 2.147056 -0.344194 8 1 0 -1.614997 0.000000 -1.486837 9 1 0 1.614997 -0.000001 -1.486837 10 1 0 1.112997 1.300194 1.260858 11 1 0 1.328522 2.147055 -0.344195 12 1 0 -1.112996 1.300193 1.260859 13 1 0 -1.328498 -2.147054 -0.344206 14 1 0 -1.113005 -1.300201 1.260859 15 1 0 1.113004 -1.300200 1.260860 16 1 0 1.328499 -2.147054 -0.344204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422174 3.5668054 2.2802107 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09662 0.11581 0.12929 Alpha virt. eigenvalues -- 0.13494 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55114 0.55847 0.58264 0.60937 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64807 0.67153 0.70483 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89975 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98042 1.01388 1.09297 Alpha virt. eigenvalues -- 1.13654 1.21503 1.21868 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53104 1.53246 1.60697 1.64510 Alpha virt. eigenvalues -- 1.73586 1.78199 1.81251 1.86670 1.89387 Alpha virt. eigenvalues -- 1.96339 2.01946 2.05460 2.05803 2.06401 Alpha virt. eigenvalues -- 2.07093 2.13695 2.17973 2.25903 2.25986 Alpha virt. eigenvalues -- 2.30129 2.31339 2.35459 2.50915 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58138 2.76023 2.81149 2.85095 Alpha virt. eigenvalues -- 2.89334 4.11765 4.27093 4.29064 4.38717 Alpha virt. eigenvalues -- 4.42738 4.53558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092599 0.566546 -0.042818 -0.021188 -0.023305 0.107703 2 C 0.566546 4.723758 0.566545 -0.023305 -0.041554 -0.023305 3 C -0.042818 0.566545 5.092601 0.107703 -0.023305 -0.021188 4 C -0.021188 -0.023305 0.107703 5.092600 0.566545 -0.042818 5 C -0.023305 -0.041554 -0.023305 0.566545 4.723758 0.566546 6 C 0.107703 -0.023305 -0.021188 -0.042818 0.566546 5.092599 7 H 0.364836 -0.025870 0.005212 0.000207 0.000374 -0.007181 8 H -0.054237 0.377110 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377110 -0.054237 10 H -0.013106 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007181 0.000374 0.000207 0.005212 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013106 13 H 0.005211 -0.025870 0.364836 -0.007181 0.000374 0.000207 14 H -0.008937 -0.035403 0.370465 -0.013105 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013105 0.370465 -0.035403 -0.008937 16 H 0.000207 0.000374 -0.007181 0.364836 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013106 -0.007181 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005212 -0.054237 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054237 -0.008937 0.005212 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007181 0.000339 -0.054237 0.370465 0.364836 -0.013106 7 H 0.567530 -0.007038 0.000054 0.000861 -0.001470 -0.041538 8 H -0.007038 0.617636 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617636 0.005751 -0.007038 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575628 -0.041538 -0.003858 11 H -0.001470 0.000054 -0.007038 -0.041538 0.567530 0.000861 12 H -0.041538 0.005751 -0.000051 -0.003858 0.000861 0.575628 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035403 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013105 -0.007181 4 C -0.007181 -0.013105 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035403 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567530 -0.041538 0.000861 -0.001471 14 H -0.041538 0.575626 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575626 -0.041538 16 H -0.001471 0.000861 -0.041538 0.567530 Mulliken charges: 1 1 C -0.338317 2 C -0.020187 3 C -0.338317 4 C -0.338317 5 C -0.020187 6 C -0.338317 7 H 0.144296 8 H 0.117063 9 H 0.117063 10 H 0.145582 11 H 0.144296 12 H 0.145582 13 H 0.144297 14 H 0.145583 15 H 0.145583 16 H 0.144297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048438 2 C 0.096876 3 C -0.048438 4 C -0.048438 5 C 0.096876 6 C -0.048438 Electronic spatial extent (au): = 605.5596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4837 YY= -35.5688 ZZ= -35.6114 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5958 YY= 2.3192 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2142 XYY= 0.0000 XXY= 0.0002 XXZ= -2.5302 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1684 YYYY= -319.1211 ZZZZ= -94.8286 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4808 XXZZ= -79.0198 YYZZ= -70.2656 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251429236906D+02 E-N=-9.924332884681D+02 KE= 2.321694354358D+02 1\1\GINC-CX1-7-15-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\11-Feb-2014\ 0\\# opt=(qst2,tight) freq b3lyp/6-31g(d) geom=connectivity\\Title Car d Required\\0,1\C,-1.3227665125,-2.1677967,1.4962020414\C,-1.055890266 2,-0.816805967,1.7075889009\C,-1.1176248019,0.123124398,0.6810379311\C ,0.488036958,-0.5099543565,-0.6940782814\C,1.0228781593,-1.6364198146, -0.0727027132\C,0.2828967942,-2.8008753144,0.1210864873\H,-1.209645031 3,-2.8740281702,2.3147160278\H,-0.4596487877,-0.5583210721,2.584076737 2\H,1.8905067985,-1.4849362597,0.5713644757\H,-0.4547571275,-3.0854493 095,-0.6246426172\H,0.7236317805,-3.6362770907,0.6590279589\H,-2.07439 84775,-2.4468586882,0.7624436758\H,-0.8486324831,1.1572771574,0.880275 2407\H,-1.8558015634,-0.0056064042,-0.1062046018\H,-0.2361500233,-0.64 4202029,-1.493301726\H,1.084607634,0.3950411205,-0.7753859573\\Version =ES64L-G09RevD.01\State=1-A\HF=-234.5430931\RMSD=5.937e-09\RMSF=9.373e -07\Dipole=-0.016411,-0.0045895,-0.0170494\Quadrupole=-1.0121628,1.300 0067,-0.2878439,1.0690169,2.3156854,-0.9233109\PG=C01 [X(C6H10)]\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 20 minutes 11.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 16:47:15 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,-1.3227665125,-2.1677967,1.4962020414 C,0,-1.0558902662,-0.816805967,1.7075889009 C,0,-1.1176248019,0.123124398,0.6810379311 C,0,0.488036958,-0.5099543565,-0.6940782814 C,0,1.0228781593,-1.6364198146,-0.0727027132 C,0,0.2828967942,-2.8008753144,0.1210864873 H,0,-1.2096450313,-2.8740281702,2.3147160278 H,0,-0.4596487877,-0.5583210721,2.5840767372 H,0,1.8905067985,-1.4849362597,0.5713644757 H,0,-0.4547571275,-3.0854493095,-0.6246426172 H,0,0.7236317805,-3.6362770907,0.6590279589 H,0,-2.0743984775,-2.4468586882,0.7624436758 H,0,-0.8486324831,1.1572771574,0.8802752407 H,0,-1.8558015634,-0.0056064042,-0.1062046018 H,0,-0.2361500233,-0.644202029,-1.493301726 H,0,1.084607634,0.3950411205,-0.7753859573 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2068 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2068 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7249 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9395 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9534 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5064 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4268 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2699 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1466 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1465 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4945 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7248 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9398 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9522 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5068 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.427 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4945 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5068 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9522 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9398 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7248 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.427 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2699 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1465 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1466 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4945 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5064 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9534 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9395 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7249 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4268 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1928 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2715 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6683 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2041 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0331 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5026 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9845 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8912 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8913 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1243 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9844 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1244 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1927 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6666 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0338 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2715 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2024 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.502 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9848 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8906 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8905 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1246 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0001 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9849 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1245 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1928 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2715 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0337 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.502 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6667 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2025 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1927 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0332 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6683 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2715 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5026 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.204 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 -1.322767 -2.167797 1.496202 2 6 0 -1.055890 -0.816806 1.707589 3 6 0 -1.117625 0.123124 0.681038 4 6 0 0.488037 -0.509954 -0.694078 5 6 0 1.022878 -1.636420 -0.072703 6 6 0 0.282897 -2.800875 0.121086 7 1 0 -1.209645 -2.874028 2.314716 8 1 0 -0.459649 -0.558321 2.584077 9 1 0 1.890507 -1.484936 0.571364 10 1 0 -0.454757 -3.085449 -0.624643 11 1 0 0.723632 -3.636277 0.659028 12 1 0 -2.074398 -2.446859 0.762444 13 1 0 -0.848632 1.157277 0.880275 14 1 0 -1.855802 -0.005606 -0.106205 15 1 0 -0.236150 -0.644202 -1.493302 16 1 0 1.084608 0.395041 -0.775386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 C 2.440265 1.393229 0.000000 4 C 3.290103 2.871563 2.206781 0.000000 5 C 2.871563 2.857006 2.871563 1.393229 0.000000 6 C 2.206782 2.871563 3.290103 2.440265 1.393228 7 H 1.086980 2.150443 3.414717 4.186145 3.495083 8 H 2.125760 1.091123 2.125760 3.412733 3.227795 9 H 3.412733 3.227795 3.412732 2.125760 1.091123 10 H 2.468503 3.308687 3.526917 2.743512 2.141899 11 H 2.654250 3.495082 4.186145 3.414717 2.150444 12 H 1.086843 2.141899 2.743512 3.526915 3.308686 13 H 3.414716 2.150444 1.086979 2.654230 3.495062 14 H 2.743520 2.141903 1.086843 2.468510 3.308696 15 H 3.526926 3.308696 2.468510 1.086843 2.141903 16 H 4.186132 3.495063 2.654230 1.086979 2.150444 6 7 8 9 10 6 C 0.000000 7 H 2.654250 0.000000 8 H 3.412733 2.448989 0.000000 9 H 2.125760 3.818349 3.229993 0.000000 10 H 1.086843 3.042102 4.084395 3.080964 0.000000 11 H 1.086980 2.657045 3.818348 2.448989 1.827518 12 H 2.468503 1.827518 3.080964 4.084395 2.225993 13 H 4.186132 4.294109 2.448985 3.818324 4.518921 14 H 3.526928 3.808703 3.080966 4.084402 3.423030 15 H 2.743519 4.518940 4.084402 3.080966 2.600393 16 H 3.414716 5.049667 3.818326 2.448985 3.808698 11 12 13 14 15 11 H 0.000000 12 H 3.042102 0.000000 13 H 5.049666 3.808698 0.000000 14 H 4.518941 2.600394 1.827520 0.000000 15 H 3.808703 3.423027 3.042093 2.226009 0.000000 16 H 4.294109 4.518920 2.656997 3.042093 1.827520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.103391 1.220133 0.177011 2 6 0 -1.428503 0.000001 -0.411770 3 6 0 -1.103391 -1.220132 0.177012 4 6 0 1.103390 -1.220132 0.177013 5 6 0 1.428503 0.000000 -0.411770 6 6 0 1.103391 1.220133 0.177010 7 1 0 -1.328523 2.147056 -0.344194 8 1 0 -1.614997 0.000000 -1.486837 9 1 0 1.614997 -0.000001 -1.486837 10 1 0 1.112997 1.300194 1.260858 11 1 0 1.328522 2.147055 -0.344195 12 1 0 -1.112996 1.300193 1.260859 13 1 0 -1.328498 -2.147054 -0.344206 14 1 0 -1.113005 -1.300201 1.260859 15 1 0 1.113004 -1.300200 1.260860 16 1 0 1.328499 -2.147054 -0.344204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422174 3.5668054 2.2802107 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1429236906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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=19627039. 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) = -234.543093073 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.77D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09662 0.11581 0.12929 Alpha virt. eigenvalues -- 0.13494 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55114 0.55847 0.58264 0.60937 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64807 0.67153 0.70483 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89975 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98042 1.01388 1.09297 Alpha virt. eigenvalues -- 1.13654 1.21503 1.21868 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53104 1.53246 1.60697 1.64510 Alpha virt. eigenvalues -- 1.73586 1.78199 1.81251 1.86670 1.89387 Alpha virt. eigenvalues -- 1.96339 2.01946 2.05460 2.05803 2.06401 Alpha virt. eigenvalues -- 2.07093 2.13695 2.17973 2.25903 2.25986 Alpha virt. eigenvalues -- 2.30129 2.31339 2.35459 2.50915 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58138 2.76023 2.81149 2.85095 Alpha virt. eigenvalues -- 2.89334 4.11765 4.27093 4.29064 4.38717 Alpha virt. eigenvalues -- 4.42738 4.53558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092598 0.566546 -0.042818 -0.021188 -0.023305 0.107703 2 C 0.566546 4.723757 0.566545 -0.023305 -0.041554 -0.023305 3 C -0.042818 0.566545 5.092602 0.107702 -0.023305 -0.021188 4 C -0.021188 -0.023305 0.107702 5.092602 0.566545 -0.042818 5 C -0.023305 -0.041554 -0.023305 0.566545 4.723757 0.566546 6 C 0.107703 -0.023305 -0.021188 -0.042818 0.566546 5.092598 7 H 0.364836 -0.025870 0.005212 0.000207 0.000374 -0.007181 8 H -0.054237 0.377110 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377110 -0.054237 10 H -0.013106 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007181 0.000374 0.000207 0.005212 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013106 13 H 0.005211 -0.025870 0.364836 -0.007181 0.000374 0.000207 14 H -0.008937 -0.035403 0.370465 -0.013105 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013105 0.370465 -0.035403 -0.008937 16 H 0.000207 0.000374 -0.007181 0.364836 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013106 -0.007181 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005212 -0.054237 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054237 -0.008937 0.005212 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007181 0.000339 -0.054237 0.370465 0.364836 -0.013106 7 H 0.567530 -0.007038 0.000054 0.000861 -0.001470 -0.041538 8 H -0.007038 0.617636 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617636 0.005751 -0.007038 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575628 -0.041538 -0.003858 11 H -0.001470 0.000054 -0.007038 -0.041538 0.567530 0.000861 12 H -0.041538 0.005751 -0.000051 -0.003858 0.000861 0.575628 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035403 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013105 -0.007181 4 C -0.007181 -0.013105 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035403 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567529 -0.041538 0.000861 -0.001471 14 H -0.041538 0.575626 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575626 -0.041538 16 H -0.001471 0.000861 -0.041538 0.567529 Mulliken charges: 1 1 C -0.338316 2 C -0.020186 3 C -0.338318 4 C -0.338318 5 C -0.020186 6 C -0.338316 7 H 0.144296 8 H 0.117063 9 H 0.117063 10 H 0.145582 11 H 0.144296 12 H 0.145582 13 H 0.144297 14 H 0.145583 15 H 0.145583 16 H 0.144297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048438 2 C 0.096876 3 C -0.048438 4 C -0.048438 5 C 0.096876 6 C -0.048438 APT charges: 1 1 C 0.081435 2 C -0.122057 3 C 0.081431 4 C 0.081431 5 C -0.122057 6 C 0.081435 7 H -0.008570 8 H 0.004154 9 H 0.004154 10 H -0.013913 11 H -0.008570 12 H -0.013913 13 H -0.008569 14 H -0.013911 15 H -0.013911 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058952 2 C -0.117903 3 C 0.058951 4 C 0.058951 5 C -0.117903 6 C 0.058952 Electronic spatial extent (au): = 605.5596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4837 YY= -35.5688 ZZ= -35.6114 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5958 YY= 2.3192 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2142 XYY= 0.0000 XXY= 0.0002 XXZ= -2.5302 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1684 YYYY= -319.1211 ZZZZ= -94.8286 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4808 XXZZ= -79.0198 YYZZ= -70.2656 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251429236906D+02 E-N=-9.924332878074D+02 KE= 2.321694353740D+02 Exact polarizability: 72.807 0.000 80.966 0.000 0.000 55.244 Approx polarizability: 124.897 0.000 140.161 0.000 0.000 81.665 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 --- -530.2988 -9.0006 0.0003 0.0005 0.0008 15.4316 Low frequencies --- 17.6336 135.5724 261.6503 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5737471 1.2075298 0.5198209 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 -- -530.2988 135.5163 261.6503 Red. masses -- 9.1571 2.2437 6.7695 Frc consts -- 1.5172 0.0243 0.2731 IR Inten -- 0.3358 0.0000 0.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.2764 384.8375 401.5734 Red. masses -- 4.4912 2.0932 1.7249 Frc consts -- 0.3046 0.1827 0.1639 IR Inten -- 0.0000 6.2751 2.0065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 12 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 13 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 14 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 15 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 403.9168 437.0883 747.3932 Red. masses -- 2.0926 1.8399 1.4067 Frc consts -- 0.2011 0.2071 0.4630 IR Inten -- 0.1508 0.0654 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 0.11 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 -0.11 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 10 1 0.17 -0.19 0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 11 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 12 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.17 0.19 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.3583 783.0983 831.6085 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5061 0.3998 0.4468 IR Inten -- 39.6602 1.6986 23.3340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 -0.35 0.00 0.08 0.00 0.05 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 11 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 12 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.8243 960.6271 981.8295 Red. masses -- 1.1887 1.0637 1.2356 Frc consts -- 0.5238 0.5783 0.7018 IR Inten -- 0.0000 0.0000 2.4284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 -0.02 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 10 1 0.29 0.16 0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 12 1 0.29 -0.16 -0.04 0.22 0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 -0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 14 1 -0.29 -0.16 0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.3456 1012.9860 1020.0837 Red. masses -- 1.0831 1.3884 1.2414 Frc consts -- 0.6246 0.8394 0.7611 IR Inten -- 0.0930 0.2439 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 8 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 10 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 11 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 12 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.3846 1040.7207 1080.0028 Red. masses -- 1.4362 1.4132 1.3462 Frc consts -- 0.9106 0.9018 0.9252 IR Inten -- 0.1738 42.6528 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.42 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.42 0.00 -0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 11 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 14 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.2524 1284.8279 1286.6903 Red. masses -- 1.3315 1.3792 2.1734 Frc consts -- 0.9172 1.3414 2.1200 IR Inten -- 7.2171 0.8658 0.2281 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 10 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 14 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9493 1305.2430 1447.7011 Red. masses -- 2.0197 1.2586 1.3209 Frc consts -- 1.9923 1.2634 1.6311 IR Inten -- 0.5671 0.0000 4.0026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1226 1542.4847 1556.7065 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3407 5.4708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.19 -0.31 0.03 0.16 0.34 0.02 0.16 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 -0.02 0.16 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 -0.20 0.31 0.03 -0.16 0.34 0.02 -0.16 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.20 -0.31 0.03 0.16 -0.34 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2028 1639.2702 3135.0990 Red. masses -- 1.8794 3.4709 1.0843 Frc consts -- 2.7475 5.4954 6.2793 IR Inten -- 0.2023 0.0000 8.5571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 11 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.3039 3147.8825 3151.8596 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2995 6.1784 6.2132 IR Inten -- 33.3429 0.0000 10.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 11 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.3514 3162.9835 3226.2167 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8473 IR Inten -- 31.5455 5.2448 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 14 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.3123 3237.5270 3241.3023 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8461 6.8847 6.8976 IR Inten -- 1.2067 14.5827 48.4575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27035 505.98253 791.48003 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17118 0.10943 Rotational constants (GHZ): 4.44222 3.56681 2.28021 1 imaginary frequencies ignored. Zero-point vibrational energy 369540.9 (Joules/Mol) 88.32239 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.98 376.46 488.14 553.69 577.77 (Kelvin) 581.15 628.87 1075.33 1106.93 1126.70 1196.50 1244.29 1382.13 1412.63 1423.45 1457.46 1467.67 1492.56 1497.36 1553.88 1555.68 1848.58 1851.26 1861.70 1877.95 2082.92 2100.79 2219.29 2239.75 2266.36 2358.54 4510.70 4515.31 4529.10 4534.82 4542.72 4550.82 4641.80 4643.38 4658.07 4663.51 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111340 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431753 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.520 77.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.558 11.500 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.612429D-51 -51.212944 -117.922161 Total V=0 0.337085D+14 13.527740 31.148772 Vib (Bot) 0.145117D-63 -63.838283 -146.993079 Vib (Bot) 1 0.150224D+01 0.176739 0.406957 Vib (Bot) 2 0.741729D+00 -0.129755 -0.298771 Vib (Bot) 3 0.547547D+00 -0.261578 -0.602306 Vib (Bot) 4 0.468228D+00 -0.329543 -0.758800 Vib (Bot) 5 0.443333D+00 -0.353270 -0.813433 Vib (Bot) 6 0.440001D+00 -0.356546 -0.820977 Vib (Bot) 7 0.396421D+00 -0.401843 -0.925278 Vib (V=0) 0.798731D+01 0.902401 2.077855 Vib (V=0) 1 0.208326D+01 0.318744 0.733935 Vib (V=0) 2 0.139452D+01 0.144424 0.332549 Vib (V=0) 3 0.124149D+01 0.093943 0.216313 Vib (V=0) 4 0.118501D+01 0.073722 0.169750 Vib (V=0) 5 0.116824D+01 0.067532 0.155498 Vib (V=0) 6 0.116603D+01 0.066711 0.153608 Vib (V=0) 7 0.113808D+01 0.056174 0.129345 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144392D+06 5.159542 11.880284 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000057 0.000001861 0.000000198 2 6 -0.000000699 0.000000031 -0.000002329 3 6 0.000001441 -0.000001942 0.000001808 4 6 0.000000758 -0.000001689 0.000002396 5 6 -0.000002059 0.000000582 -0.000001172 6 6 0.000000941 0.000001450 -0.000000649 7 1 -0.000000039 0.000000540 -0.000000106 8 1 0.000000331 -0.000000009 0.000000112 9 1 0.000000080 0.000000080 0.000000328 10 1 0.000000054 -0.000000078 -0.000000028 11 1 0.000000156 0.000000464 -0.000000277 12 1 -0.000000083 -0.000000023 0.000000078 13 1 -0.000001339 -0.000000188 0.000000567 14 1 0.000000069 -0.000000107 -0.000000009 15 1 -0.000000043 -0.000000067 0.000000076 16 1 0.000000490 -0.000000906 -0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002396 RMS 0.000000937 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003183 RMS 0.000000647 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 --- -0.03654 0.00233 0.00720 0.00820 0.01311 Eigenvalues --- 0.01481 0.02385 0.02474 0.02989 0.03104 Eigenvalues --- 0.03791 0.03888 0.04162 0.04843 0.05282 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05861 Eigenvalues --- 0.06504 0.06971 0.07566 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17791 0.34708 0.34951 Eigenvalues --- 0.35542 0.35678 0.35876 0.36080 0.36102 Eigenvalues --- 0.36144 0.36168 0.36388 0.37921 0.43334 Eigenvalues --- 0.43575 0.51525 Eigenvectors required to have negative eigenvalues: R2 R7 D21 D34 D41 1 0.57600 -0.57600 0.11797 -0.11797 -0.11796 D6 D18 D33 D38 D5 1 0.11796 0.11570 -0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 61.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000899 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 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R2 4.17021 0.00000 0.00000 0.00001 0.00001 4.17022 R3 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17021 0.00000 0.00000 0.00001 0.00001 4.17022 R8 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R14 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A6 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 A7 2.13401 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A9 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A10 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77940 0.00000 0.00000 0.00002 0.00002 1.77942 A14 1.57964 0.00000 0.00000 -0.00001 -0.00001 1.57963 A15 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A17 1.57964 0.00000 0.00000 -0.00001 -0.00001 1.57963 A18 1.77940 0.00000 0.00000 0.00002 0.00002 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99713 0.00000 0.00000 0.00000 0.00000 1.99713 A22 2.13401 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A24 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57963 0.00000 0.00000 0.00000 0.00000 1.57963 A27 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99712 0.00000 0.00000 0.00000 0.00000 1.99713 D1 1.12037 0.00000 0.00000 0.00000 0.00000 1.12038 D2 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D3 3.08344 0.00000 0.00000 0.00000 0.00000 3.08345 D4 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D5 -0.59399 0.00000 0.00000 0.00000 0.00000 -0.59399 D6 2.92347 0.00000 0.00000 0.00000 0.00000 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09412 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09412 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D16 -1.12037 0.00000 0.00000 0.00000 0.00000 -1.12038 D17 -3.08341 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D19 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D20 -0.31769 0.00000 0.00000 -0.00003 -0.00003 -0.31772 D21 -2.92346 0.00000 0.00000 -0.00001 -0.00001 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D25 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D26 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D32 -1.64535 0.00000 0.00000 0.00000 0.00000 -1.64535 D33 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D34 2.92346 0.00000 0.00000 0.00001 0.00001 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31769 0.00000 0.00000 0.00002 0.00002 0.31772 D37 -1.12037 0.00000 0.00000 0.00000 0.00000 -1.12038 D38 0.59399 0.00000 0.00000 0.00000 0.00000 0.59399 D39 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 D40 1.64535 0.00000 0.00000 0.00000 0.00000 1.64535 D41 -2.92347 0.00000 0.00000 0.00000 0.00000 -2.92347 D42 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000048 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.088599D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7249 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9395 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9534 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5064 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4268 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2699 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1466 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1465 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4945 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9398 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9522 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5068 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.427 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4945 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5068 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9522 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9398 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.427 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2699 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1465 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1466 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4945 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5064 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9534 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9395 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7249 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4268 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1928 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2715 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6683 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2041 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0331 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5026 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9845 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8912 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8913 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9844 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1244 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1927 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6666 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0338 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2715 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2024 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.502 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9848 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8906 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8905 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1246 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0001 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1245 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1928 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2715 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0337 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.502 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6667 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2025 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1927 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0332 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6683 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2715 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5026 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.204 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-15-1\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\11-Feb-2014 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\Title Card Required\\0,1\C,-1.3227665125,-2.1677967,1.4962020414\C ,-1.0558902662,-0.816805967,1.7075889009\C,-1.1176248019,0.123124398,0 .6810379311\C,0.488036958,-0.5099543565,-0.6940782814\C,1.0228781593,- 1.6364198146,-0.0727027132\C,0.2828967942,-2.8008753144,0.1210864873\H ,-1.2096450313,-2.8740281702,2.3147160278\H,-0.4596487877,-0.558321072 1,2.5840767372\H,1.8905067985,-1.4849362597,0.5713644757\H,-0.45475712 75,-3.0854493095,-0.6246426172\H,0.7236317805,-3.6362770907,0.65902795 89\H,-2.0743984775,-2.4468586882,0.7624436758\H,-0.8486324831,1.157277 1574,0.8802752407\H,-1.8558015634,-0.0056064042,-0.1062046018\H,-0.236 1500233,-0.644202029,-1.493301726\H,1.084607634,0.3950411205,-0.775385 9573\\Version=ES64L-G09RevD.01\State=1-A\HF=-234.5430931\RMSD=6.181e-0 9\RMSF=9.374e-07\ZeroPoint=0.1407507\Thermal=0.1470855\Dipole=-0.01641 07,-0.0045931,-0.0170475\DipoleDeriv=0.1161011,-0.0461435,-0.0797462,- 0.0125207,0.0576834,-0.0103195,0.10563,-0.0362095,0.0705201,-0.2705781 ,0.1520306,0.3726617,0.073175,-0.0686339,-0.0239022,0.1510368,-0.00405 36,-0.02696,0.1254713,-0.0219157,-0.0853717,0.0696767,0.0768192,0.0162 091,0.081185,0.0105819,0.042002,0.0575515,0.0578476,0.0822253,-0.01706 13,0.0901276,0.0473472,-0.0920123,0.0334931,0.096614,-0.079108,0.06223 95,0.1684901,0.1410957,-0.0897757,-0.0662231,0.3901149,-0.086071,-0.19 72884,0.0508864,0.0069095,0.0924552,-0.0434027,0.0590795,-0.0297461,-0 .0852376,0.0156306,0.134338,0.0347775,-0.037936,0.0167252,-0.0160407,- 0.0056801,0.0663472,0.0026801,0.1070507,-0.0548066,0.0578822,-0.058088 2,-0.1553596,-0.0306673,0.0222909,-0.0196195,-0.0782943,-0.0265206,-0. 0677101,-0.0544164,-0.0242535,-0.0885308,-0.0516749,0.0346908,0.009941 9,-0.1655959,0.0168433,0.0321886,-0.0172478,-0.0184662,-0.0875101,0.00 33851,-0.0034103,-0.0022191,-0.0701184,-0.0521969,-0.0210807,0.0199959 ,0.0865594,-0.045514,0.0497799,-0.0784197,0.0395083,-0.0246165,0.01618 45,0.0327146,-0.0298102,-0.0600274,-0.0417392,-0.0258081,0.0264397,0.0 08978,-0.0849448,-0.0065155,-0.0383683,0.0414245,0.0192534,-0.0147682, -0.0088433,-0.1153625,-0.0190034,-0.0181711,-0.0581421,0.0482321,-0.02 21137,0.0252952,-0.0763938,-0.0275135,0.0005749,-0.0297845,-0.0854384, -0.0096129,-0.0201952,-0.0228109,-0.0355332,-0.0817915,-0.0387927,0.02 91137,-0.0177614,-0.0469341,0.0275354,-0.0480369,-0.0080053,-0.1077715 ,0.0241678,-0.0647872,-0.0355375,0.0302472,0.0207168,0.0520026,0.01783 69\Polar=64.7238221,-1.6358912,79.3593242,-8.6849497,-4.9268451,64.933 9504\PG=C01 [X(C6H10)]\NImag=1\\0.28718780,0.15756096,0.63929976,0.238 09019,-0.10367130,0.48626530,-0.07924817,-0.07548832,-0.03639710,0.290 62323,-0.10051443,-0.32832267,-0.00010195,0.10356743,0.66089140,-0.033 25453,-0.05803299,-0.10936417,0.19089459,-0.05194791,0.59069177,0.0140 1892,-0.02965830,-0.00611954,-0.06150262,0.02816035,-0.05660911,0.2757 6289,0.00854092,-0.04560312,0.01692448,0.00349543,-0.22246299,0.154796 81,0.09467580,0.66029966,-0.01656855,0.05202842,0.03522046,-0.05245348 ,0.09677462,-0.23296684,0.26200928,-0.09395889,0.47668778,-0.01644054, 0.03508933,0.02469891,-0.01461930,-0.05027927,0.02871625,0.03213402,0. 00078238,-0.06588406,0.40425971,0.01913398,-0.03527477,-0.02034516,0.0 0695730,0.03906134,-0.02110688,-0.03404954,-0.01895090,0.04800758,0.12 835830,0.61376338,0.00270061,-0.00993279,-0.00372478,0.01010082,0.0194 4351,-0.01644677,-0.02129741,0.00059737,0.01393672,0.25483669,-0.16336 637,0.39472729,-0.01501760,0.01087243,0.01219852,-0.00786215,-0.002287 50,0.00829703,-0.00840272,0.00240117,0.00486636,-0.13027048,0.08447582 ,-0.08699612,0.53711045,-0.03320962,0.04496944,0.03787743,0.00173409,- 0.05988443,0.01868380,0.04530362,0.00220502,-0.06245055,0.02783743,-0. 24357393,0.13389126,0.08949057,0.63367399,0.02090041,-0.01911335,-0.02 195665,0.01959905,0.01767186,-0.01178061,-0.00714993,-0.00516281,0.014 19298,-0.06812045,0.11320312,-0.14308801,0.21336262,-0.13198141,0.3714 2196,0.03072235,-0.05355562,-0.05134023,-0.00438235,0.06330027,-0.0112 4847,-0.02352177,-0.01003862,0.04501573,0.04889214,-0.03086511,-0.0033 0206,-0.16139099,-0.09121231,-0.03448582,0.40062354,0.00413048,-0.0233 6559,-0.00392819,0.00488443,0.00762529,-0.00490066,-0.01202642,-0.0040 9509,0.01612509,0.00576508,-0.04945407,0.00468506,-0.14821103,-0.29054 776,0.03247049,0.11005344,0.65912794,-0.03169801,0.03773061,0.01976256 ,0.00405240,-0.04515455,0.00475225,0.01658701,0.01022817,-0.02782326,- 0.01302870,0.04162110,0.00419817,-0.01662362,0.01187244,-0.06499629,0. 26731938,-0.11281311,0.35300136,-0.04089350,0.00713693,-0.03471894,0.0 0162091,0.00134513,0.00312686,0.00259525,-0.00258459,0.00094817,0.0018 6274,-0.00263772,-0.00090737,0.00078502,0.00303754,-0.00035592,-0.0038 9947,-0.00462051,0.00749855,0.03999076,0.01428021,-0.17005104,0.139108 83,0.00369265,-0.01585795,0.02730950,-0.00243371,-0.00470746,-0.003290 58,-0.00024498,0.00075397,-0.00020174,-0.00033154,-0.00064294,0.000163 14,0.00113499,0.00103718,-0.00276154,-0.01681935,0.18196182,-0.0372160 2,0.14837277,-0.21570159,0.00010323,-0.00859442,0.00870313,-0.00171526 ,-0.00026913,0.00058485,-0.00047139,0.00079382,0.00016614,-0.00024097, -0.00084763,0.00013643,0.00055367,0.00192160,-0.00393576,0.03594258,-0 .15308632,0.22210407,-0.00142729,-0.00025320,-0.00542802,-0.12653518,- 0.03987957,-0.12923203,0.00149521,-0.00163509,-0.00058568,0.00008455,- 0.00047212,-0.00074561,0.00027980,-0.00049648,-0.00123233,0.00018338,- 0.00006865,-0.00089829,-0.00291222,0.00127666,0.00217876,0.12088251,-0 .02090989,-0.00589593,-0.02576218,-0.03686752,-0.07188112,-0.04727666, 0.01423690,0.00672410,0.01833689,-0.00041268,0.00065299,0.00018679,-0. 00021255,-0.00020940,0.00038672,0.00024963,0.00026728,0.00022416,0.001 03407,0.00092709,-0.00007248,0.04427327,0.07565114,-0.00345797,-0.0006 5607,-0.00198299,-0.12076808,-0.04803435,-0.22374773,-0.01600158,-0.00 556529,-0.01752514,-0.00013522,0.00051148,0.00060668,-0.00043483,0.000 31540,0.00041062,-0.00044669,-0.00019573,0.00089400,0.00234383,-0.0009 0775,-0.00001582,0.13936735,0.05089842,0.23962102,0.00086036,-0.000523 95,-0.00004663,0.00067422,-0.00023499,-0.00039891,0.00094599,0.0002729 6,-0.00039502,-0.00782327,-0.00247101,-0.00891396,-0.21780717,-0.03165 479,-0.12908791,-0.01167019,-0.00308502,-0.01232857,-0.00014595,0.0000 4265,0.00010657,-0.00038914,0.00022341,0.00050135,0.23212968,-0.000375 77,0.00058813,0.00019538,-0.00051888,-0.00025303,0.00018728,-0.0002529 8,0.00016234,-0.00037909,0.02116874,0.00576922,0.01883053,-0.03466673, -0.06180313,-0.01839900,-0.02194027,-0.00278085,-0.01870030,0.00002523 ,-0.00006179,0.00001803,0.00031673,0.00002722,-0.00016299,0.03792005,0 .06336720,-0.00071297,0.00007059,-0.00010386,-0.00119643,0.00025857,0. 00005983,-0.00079064,-0.00015908,0.00023592,-0.01168854,-0.00340344,-0 .00725182,-0.13755190,-0.01764138,-0.14255374,0.00389194,0.00232992,0. 00514486,0.00000875,-0.00005829,-0.00001076,0.00076363,-0.00018648,-0. 00021832,0.14950784,0.01477702,0.14065779,-0.00460718,0.00735004,0.010 63454,-0.00010401,-0.00513973,0.00141253,0.00144698,0.00135514,-0.0039 7345,-0.00436754,0.00555550,0.00258132,-0.01369338,-0.01097365,-0.0110 9068,-0.16609211,-0.04825842,-0.14542660,-0.00029039,0.00001024,0.0004 8881,0.00037406,-0.00013676,-0.00009155,0.00162877,-0.00506224,-0.0024 3649,0.19089962,0.00132635,-0.00381494,-0.00569614,0.00025459,0.002870 79,-0.00067984,-0.00099777,-0.00071148,0.00202321,0.00198526,-0.000495 12,-0.00162995,-0.01746379,0.00099269,-0.02157339,-0.05697607,-0.07567 945,-0.04030969,0.00030061,0.00004139,-0.00008330,-0.00001359,0.000112 38,0.00005790,-0.00356672,-0.00288537,0.00239671,0.05838331,0.07030303 ,0.00172723,-0.00651347,-0.01034094,0.00056374,0.00460828,-0.00040171, -0.00142963,-0.00136346,0.00324911,0.00472395,-0.00321337,-0.00154665, 0.00593461,0.00794253,0.00403120,-0.15527724,-0.04665362,-0.17601873,0 .00044388,-0.00014404,-0.00015455,0.00004091,0.00027469,-0.00001552,-0 .00108670,0.00301774,0.00402102,0.15178063,0.04807625,0.18432043,-0.00 373079,0.00439339,-0.00093549,-0.00029088,-0.00125992,0.00011665,0.000 64290,0.00068418,-0.00097828,-0.00151395,-0.00253434,-0.00193546,0.011 18685,-0.01829619,0.01084697,-0.09500296,0.09058241,-0.07585391,0.0005 8543,-0.00009587,0.00034235,-0.00004318,0.00005460,0.00010774,-0.00053 052,0.00152630,0.00221831,-0.00653893,0.01602454,-0.00834367,0.0955673 2,0.00134391,-0.00262540,0.00032795,0.00036823,0.00094281,-0.00025919, -0.00090902,-0.00010434,0.00080681,-0.00435562,-0.00333071,0.00087987, 0.01481753,-0.01398716,0.01150802,0.08147887,-0.22103497,0.11604841,-0 .00008181,0.00062340,-0.00024609,-0.00005347,-0.00005145,-0.00004970,0 .00077371,0.00056107,-0.00123174,-0.00418289,0.00868566,-0.00490897,-0 .09038957,0.23133622,0.00476359,-0.00751489,-0.00044187,0.00080320,0.0 0278439,-0.00037341,-0.00178234,-0.00112233,0.00224428,0.00149699,-0.0 0019114,0.00331729,-0.00245515,0.00600535,-0.00273359,-0.07245435,0.10 907341,-0.11060822,-0.00059282,0.00013466,0.00060713,0.00005165,-0.000 02017,-0.00012387,0.00261818,-0.00147150,-0.00203151,-0.00692137,0.016 27456,-0.00786983,0.07341787,-0.12362165,0.11715313,-0.17279633,-0.063 97252,-0.15249103,-0.00074647,0.00812112,-0.00500448,-0.00378136,0.000 16062,0.00560200,0.00308176,-0.00353707,-0.00015455,0.00167132,0.00526 639,-0.00162845,-0.01467809,-0.00120129,0.00223771,-0.00015406,-0.0007 1245,-0.00022412,0.00525854,-0.00125708,-0.00191460,0.00014042,0.00025 239,-0.00009670,0.00051411,-0.00005085,0.00053398,-0.00026431,0.000205 18,0.00048950,0.18181437,-0.05275044,-0.07010738,-0.03887924,-0.023280 50,-0.00625520,-0.02336327,0.00162803,0.00168169,-0.00271293,-0.000849 91,0.00090498,-0.00016115,-0.00043051,-0.00123798,0.00050642,0.0040702 2,0.00004039,-0.00133474,0.01449037,0.00692967,0.01279194,-0.00263692, -0.00531653,0.00016898,-0.00001906,-0.00000258,0.00014351,0.00113862,0 .00075475,-0.00029432,0.00021146,-0.00000438,-0.00001603,0.05727317,0. 07259057,-0.14379338,-0.03545965,-0.17488661,-0.00458508,-0.00863458,- 0.00166781,0.00442747,0.00132585,-0.00430963,-0.00285225,0.00283521,-0 .00000214,-0.00064036,-0.00442840,0.00193173,0.01149130,0.00036087,-0. 00412538,-0.01510406,-0.00737156,-0.01249871,-0.00331763,-0.00058711,0 .00282243,-0.00016089,0.00009987,0.00033308,0.00228951,0.00003220,0.00 079940,0.00039786,-0.00030166,-0.00013486,0.15170243,0.05212539,0.1911 1816,0.00317693,0.00187150,0.00017325,0.00043680,-0.00317659,0.0015819 3,-0.05453057,-0.06798948,-0.02909178,-0.00278112,0.00891841,0.0027935 9,0.00029932,-0.00268478,0.00167104,0.00219671,0.00121305,-0.00223674, 0.00081711,0.00011769,-0.00006276,-0.00290785,0.00134147,0.00228495,-0 .00014723,0.00000645,0.00002760,-0.00022699,0.00016331,0.00030207,-0.0 0013681,0.00008496,0.00022452,0.00050110,0.00062639,0.00017664,0.05603 535,-0.00008603,-0.00126889,0.00454107,-0.00488087,-0.01442632,-0.0084 2025,-0.07562423,-0.31261009,-0.04580852,-0.00017149,-0.00185735,-0.00 047838,0.00006130,0.00041161,-0.00031441,-0.00042817,0.00005654,0.0005 0188,-0.00041120,-0.00104495,-0.00031356,0.00100268,0.00075981,-0.0002 8383,0.00004999,-0.00002780,0.00006560,0.00003827,0.00001223,-0.000015 66,0.00004676,-0.00000970,-0.00004967,0.00001607,0.00011907,-0.0002039 9,0.07935939,0.32950925,-0.00224027,0.00197417,-0.00343536,0.00641590, 0.02732133,0.00845561,-0.02797841,-0.05494836,-0.05950551,0.00036747,- 0.00432248,-0.00216022,-0.00019483,0.00085325,-0.00043237,-0.00056070, -0.00068285,0.00052952,0.00026777,0.00127609,0.00014904,0.00217945,-0. 00109478,0.00014709,0.00010109,-0.00002606,-0.00004345,0.00002611,0.00 005433,-0.00002530,0.00014016,-0.00003361,-0.00009328,0.00008309,0.000 04464,-0.00014398,0.02465830,0.05053771,0.05851246,-0.00335758,0.00419 537,0.00420455,0.00122511,-0.00775300,0.00444671,-0.16782993,-0.028571 63,-0.16306738,-0.01395550,0.00454676,0.00015076,0.00075627,-0.0051733 4,0.00209236,0.00351025,0.00209191,-0.00210641,0.00040539,-0.00001107, 0.00006559,0.00530722,-0.00162539,-0.00133134,0.00008474,-0.00027753,0 .00009013,-0.00052417,0.00045756,0.00055896,-0.00004105,0.00010118,0.0 0033292,0.00006097,0.00041009,-0.00068361,-0.00305759,0.00035938,-0.00 385660,0.17717571,0.00209202,-0.00092550,-0.00135840,0.01607640,0.0101 1773,0.01327671,-0.03202610,-0.06304232,-0.01882767,0.00616056,-0.0025 1314,-0.00089137,0.00014903,0.00276447,-0.00084941,-0.00185593,-0.0009 0731,0.00105469,-0.00041258,0.00015297,-0.00027063,-0.00139109,-0.0016 0203,0.00389596,-0.00010447,0.00007020,0.00009857,0.00040888,-0.000439 05,-0.00027608,-0.00004061,-0.00004185,-0.00012568,-0.00076733,0.00005 595,0.00025198,-0.01965085,-0.00030614,-0.02093663,0.03060597,0.055820 82,0.00359171,-0.00523721,-0.00212638,-0.01725350,0.00045438,-0.020012 03,-0.14993522,-0.02420253,-0.18691836,0.01024709,-0.00431979,-0.00229 425,0.00005177,0.00417980,-0.00115561,-0.00295148,-0.00162456,0.001381 69,0.00055896,-0.00007456,-0.00008213,-0.00314763,0.00494035,-0.000940 85,-0.00012218,0.00016696,0.00031600,0.00046650,-0.00025138,-0.0002927 9,0.00006147,-0.00007180,-0.00015718,-0.00019626,0.00101595,0.00148539 ,-0.00248705,0.00043654,-0.00235925,0.15823058,0.02502138,0.21252636,0 .00103835,-0.00382645,-0.00220461,0.00080394,0.00495705,-0.00215866,-0 .00516288,0.00180317,0.01282343,-0.16337188,-0.03715586,-0.14728447,-0 .00901097,0.00509380,-0.01286124,-0.00498830,-0.00170902,0.00523586,-0 .00023396,0.00001996,0.00002107,0.00038397,-0.00001721,-0.00014295,0.0 0262350,0.00139485,-0.00460429,0.00176702,0.00002591,-0.00045080,-0.00 019305,0.00019555,0.00024017,-0.00059471,0.00004258,0.00063056,-0.0002 7640,0.00035725,0.00035761,0.00051043,0.00060192,0.00243377,0.18565721 ,-0.00021281,0.00116260,0.00052090,-0.00006289,-0.00115359,0.00099207, 0.00094176,-0.00074060,-0.00438746,-0.03620536,-0.05870318,-0.02297702 ,0.01915555,0.00542973,0.02092019,0.00249725,0.00149621,-0.00156143,0. 00009983,-0.00003521,-0.00005786,-0.00004199,-0.00010359,0.00003591,0. 00104484,-0.00333608,0.00400646,-0.00057804,-0.00013243,-0.00057800,-0 .00006894,0.00002904,-0.00043169,0.00006411,-0.00012853,0.00001478,0.0 0010690,0.00000990,-0.00015802,0.00044327,0.00074310,-0.00048342,0.028 49272,0.05616895,-0.00120568,0.00359037,0.00178368,-0.00025731,-0.0043 9028,0.00271478,0.00238073,-0.00183757,-0.01285942,-0.15926385,-0.0146 7843,-0.19571559,-0.00860543,-0.01050124,-0.00508795,0.00488057,-0.000 13812,-0.00291736,0.00032103,-0.00003944,0.00002909,0.00000109,-0.0002 0563,0.00019057,-0.00273474,0.00309718,0.00347693,-0.00011804,0.000738 05,-0.00003228,0.00005342,0.00014988,0.00064023,0.00073552,0.00002178, -0.00053277,0.00051505,-0.00010736,-0.00013700,0.00040042,0.00018241,0 .00081473,0.15975365,0.02336712,0.20369674,0.00051427,-0.00119159,-0.0 0031836,-0.00009308,0.00107364,-0.00068635,-0.00431030,-0.00335237,0.0 0173270,-0.13517135,-0.14422331,-0.00162679,0.01136641,0.01593773,-0.0 0245973,-0.00050215,0.00045955,-0.00273007,-0.00013307,0.00007393,0.00 012790,-0.00003437,0.00002572,0.00011958,-0.00057422,0.00048365,0.0025 6976,-0.00018585,0.00014735,-0.00002191,0.00030391,0.00060326,-0.00023 256,-0.00002727,0.00007641,0.00002150,0.00060123,0.00031091,0.00023387 ,-0.00027028,0.00015419,0.00045149,-0.00895227,-0.01567620,0.00314358, 0.13746840,-0.00034985,0.00123531,0.00024653,0.00006841,-0.00101206,0. 00074147,0.00303162,0.00195557,-0.00228693,-0.13462778,-0.24675272,0.0 2112436,-0.01781976,-0.01856022,0.00056383,0.00408742,-0.00178575,0.00 335388,0.00009806,-0.00002616,-0.00005676,0.00007283,-0.00006195,-0.00 002834,0.00133243,0.00060524,-0.00146652,0.00009170,0.00038492,0.00004 148,-0.00083821,-0.00098826,0.00029238,0.00013955,-0.00002449,-0.00005 921,-0.00030782,0.00067283,0.00014129,0.00020048,0.00005211,0.00004989 ,-0.00027620,-0.00070633,0.00075126,0.14509713,0.26501196,-0.00162634, 0.00236479,0.00103319,0.00037807,-0.00245891,0.00138371,0.00540458,0.0 0471676,-0.00444394,-0.00364288,0.02797472,-0.04472208,0.00903229,0.00 622936,0.00165991,-0.00108554,0.00397040,0.00076057,0.00021874,-0.0000 5640,-0.00008056,0.00000436,-0.00004253,-0.00012217,0.00244047,-0.0012 5104,-0.00203197,0.00037824,0.00057048,0.00027714,0.00034404,0.0010034 6,0.00060556,0.00032596,-0.00005692,-0.00018830,-0.00053061,-0.0000871 8,0.00054199,0.00047236,-0.00024583,-0.00018534,-0.01178911,-0.0192225 2,0.00393561,-0.00032462,-0.02340863,0.04157667\\0.00000006,-0.0000018 6,-0.00000020,0.00000070,-0.00000003,0.00000233,-0.00000144,0.00000194 ,-0.00000181,-0.00000076,0.00000169,-0.00000240,0.00000206,-0.00000058 ,0.00000117,-0.00000094,-0.00000145,0.00000065,0.00000004,-0.00000054, 0.00000011,-0.00000033,0.,-0.00000011,-0.00000008,-0.00000008,-0.00000 033,-0.00000005,0.00000008,0.00000003,-0.00000016,-0.00000046,0.000000 28,0.00000008,0.00000002,-0.00000008,0.00000134,0.00000019,-0.00000057 ,-0.00000007,0.00000011,0.,0.00000004,0.00000007,-0.00000008,-0.000000 49,0.00000091,0.00000099\\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 5 minutes 38.8 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 16:47:59 2014.