Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039773/Gau-94120.inp" -scrdir="/home/scan-user-1/run/10039773/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 94121. 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 31-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.407871.cx1/rwf -------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5,116=1/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(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=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 -2.32562 -0.00007 0.33537 O -1.7226 -1.1521 -0.28329 C -0.42775 -0.77924 -0.8026 C -0.42783 0.7795 -0.80233 H -3.38857 -0.00012 0.05946 H -2.10694 -0.00008 1.4124 H -0.405 -1.23333 -1.81091 H -0.40484 1.23406 -1.81046 C 0.72409 -1.30239 0.09867 H 0.70725 -2.40843 0.14417 C 0.72384 1.30238 0.09926 H 0.70685 2.4084 0.14517 C 0.60099 -0.671 1.46963 H 0.52341 -1.31012 2.33449 C 0.60073 0.67035 1.46994 H 0.52272 1.30907 2.33504 C 2.04016 0.7735 -0.53641 H 2.15638 1.16598 -1.56035 H 2.90158 1.15607 0.0394 C 2.04025 -0.77302 -0.53687 H 2.90187 -1.15578 0.03837 H 2.15621 -1.16488 -1.56117 O -1.72291 1.15198 -0.28341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.44 estimate D2E/DX2 ! ! R2 R(1,5) 1.0982 estimate D2E/DX2 ! ! R3 R(1,6) 1.099 estimate D2E/DX2 ! ! R4 R(1,23) 1.4399 estimate D2E/DX2 ! ! R5 R(2,3) 1.4441 estimate D2E/DX2 ! ! R6 R(3,4) 1.5587 estimate D2E/DX2 ! ! R7 R(3,7) 1.1061 estimate D2E/DX2 ! ! R8 R(3,9) 1.5533 estimate D2E/DX2 ! ! R9 R(4,8) 1.1061 estimate D2E/DX2 ! ! R10 R(4,11) 1.5533 estimate D2E/DX2 ! ! R11 R(4,23) 1.444 estimate D2E/DX2 ! ! R12 R(9,10) 1.1071 estimate D2E/DX2 ! ! R13 R(9,13) 1.5144 estimate D2E/DX2 ! ! R14 R(9,20) 1.5545 estimate D2E/DX2 ! ! R15 R(11,12) 1.1071 estimate D2E/DX2 ! ! R16 R(11,15) 1.5144 estimate D2E/DX2 ! ! R17 R(11,17) 1.5545 estimate D2E/DX2 ! ! R18 R(13,14) 1.0782 estimate D2E/DX2 ! ! R19 R(13,15) 1.3413 estimate D2E/DX2 ! ! R20 R(15,16) 1.0782 estimate D2E/DX2 ! ! R21 R(17,18) 1.1027 estimate D2E/DX2 ! ! R22 R(17,19) 1.1045 estimate D2E/DX2 ! ! R23 R(17,20) 1.5465 estimate D2E/DX2 ! ! R24 R(20,21) 1.1044 estimate D2E/DX2 ! ! R25 R(20,22) 1.1028 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.2986 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.7371 estimate D2E/DX2 ! ! A3 A(2,1,23) 106.2711 estimate D2E/DX2 ! ! A4 A(5,1,6) 116.0288 estimate D2E/DX2 ! ! A5 A(5,1,23) 107.2901 estimate D2E/DX2 ! ! A6 A(6,1,23) 109.7465 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8702 estimate D2E/DX2 ! ! A8 A(2,3,4) 104.9571 estimate D2E/DX2 ! ! A9 A(2,3,7) 103.9027 estimate D2E/DX2 ! ! A10 A(2,3,9) 111.6723 estimate D2E/DX2 ! ! A11 A(4,3,7) 114.2489 estimate D2E/DX2 ! ! A12 A(4,3,9) 109.678 estimate D2E/DX2 ! ! A13 A(7,3,9) 112.0504 estimate D2E/DX2 ! ! A14 A(3,4,8) 114.2548 estimate D2E/DX2 ! ! A15 A(3,4,11) 109.6757 estimate D2E/DX2 ! ! A16 A(3,4,23) 104.9544 estimate D2E/DX2 ! ! A17 A(8,4,11) 112.0418 estimate D2E/DX2 ! ! A18 A(8,4,23) 103.8961 estimate D2E/DX2 ! ! A19 A(11,4,23) 111.6876 estimate D2E/DX2 ! ! A20 A(3,9,10) 110.4287 estimate D2E/DX2 ! ! A21 A(3,9,13) 108.9402 estimate D2E/DX2 ! ! A22 A(3,9,20) 106.0178 estimate D2E/DX2 ! ! A23 A(10,9,13) 112.2153 estimate D2E/DX2 ! ! A24 A(10,9,20) 111.7095 estimate D2E/DX2 ! ! A25 A(13,9,20) 107.2756 estimate D2E/DX2 ! ! A26 A(4,11,12) 110.4257 estimate D2E/DX2 ! ! A27 A(4,11,15) 108.9414 estimate D2E/DX2 ! ! A28 A(4,11,17) 106.019 estimate D2E/DX2 ! ! A29 A(12,11,15) 112.2198 estimate D2E/DX2 ! ! A30 A(12,11,17) 111.706 estimate D2E/DX2 ! ! A31 A(15,11,17) 107.2752 estimate D2E/DX2 ! ! A32 A(9,13,14) 119.0044 estimate D2E/DX2 ! ! A33 A(9,13,15) 114.6552 estimate D2E/DX2 ! ! A34 A(14,13,15) 126.3404 estimate D2E/DX2 ! ! A35 A(11,15,13) 114.6533 estimate D2E/DX2 ! ! A36 A(11,15,16) 119.0039 estimate D2E/DX2 ! ! A37 A(13,15,16) 126.3428 estimate D2E/DX2 ! ! A38 A(11,17,18) 110.3568 estimate D2E/DX2 ! ! A39 A(11,17,19) 109.2316 estimate D2E/DX2 ! ! A40 A(11,17,20) 109.9009 estimate D2E/DX2 ! ! A41 A(18,17,19) 106.1764 estimate D2E/DX2 ! ! A42 A(18,17,20) 110.8321 estimate D2E/DX2 ! ! A43 A(19,17,20) 110.272 estimate D2E/DX2 ! ! A44 A(9,20,17) 109.8997 estimate D2E/DX2 ! ! A45 A(9,20,21) 109.2425 estimate D2E/DX2 ! ! A46 A(9,20,22) 110.3506 estimate D2E/DX2 ! ! A47 A(17,20,21) 110.2704 estimate D2E/DX2 ! ! A48 A(17,20,22) 110.8312 estimate D2E/DX2 ! ! A49 A(21,20,22) 106.1758 estimate D2E/DX2 ! ! A50 A(1,23,4) 108.8713 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 138.956 estimate D2E/DX2 ! ! D2 D(6,1,2,3) -94.1714 estimate D2E/DX2 ! ! D3 D(23,1,2,3) 24.4254 estimate D2E/DX2 ! ! D4 D(2,1,23,4) -24.4417 estimate D2E/DX2 ! ! D5 D(5,1,23,4) -138.9781 estimate D2E/DX2 ! ! D6 D(6,1,23,4) 94.1489 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -14.8642 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -135.1331 estimate D2E/DX2 ! ! D9 D(1,2,3,9) 103.9006 estimate D2E/DX2 ! ! D10 D(2,3,4,8) -113.1636 estimate D2E/DX2 ! ! D11 D(2,3,4,11) 120.0915 estimate D2E/DX2 ! ! D12 D(2,3,4,23) -0.0227 estimate D2E/DX2 ! ! D13 D(7,3,4,8) -0.016 estimate D2E/DX2 ! ! D14 D(7,3,4,11) -126.7609 estimate D2E/DX2 ! ! D15 D(7,3,4,23) 113.1249 estimate D2E/DX2 ! ! D16 D(9,3,4,8) 126.7376 estimate D2E/DX2 ! ! D17 D(9,3,4,11) -0.0073 estimate D2E/DX2 ! ! D18 D(9,3,4,23) -120.1215 estimate D2E/DX2 ! ! D19 D(2,3,9,10) 61.52 estimate D2E/DX2 ! ! D20 D(2,3,9,13) -62.1476 estimate D2E/DX2 ! ! D21 D(2,3,9,20) -177.3087 estimate D2E/DX2 ! ! D22 D(4,3,9,10) 177.4368 estimate D2E/DX2 ! ! D23 D(4,3,9,13) 53.7692 estimate D2E/DX2 ! ! D24 D(4,3,9,20) -61.3918 estimate D2E/DX2 ! ! D25 D(7,3,9,10) -54.5787 estimate D2E/DX2 ! ! D26 D(7,3,9,13) -178.2463 estimate D2E/DX2 ! ! D27 D(7,3,9,20) 66.5927 estimate D2E/DX2 ! ! D28 D(3,4,11,12) -177.4345 estimate D2E/DX2 ! ! D29 D(3,4,11,15) -53.7624 estimate D2E/DX2 ! ! D30 D(3,4,11,17) 61.3994 estimate D2E/DX2 ! ! D31 D(8,4,11,12) 54.5815 estimate D2E/DX2 ! ! D32 D(8,4,11,15) 178.2536 estimate D2E/DX2 ! ! D33 D(8,4,11,17) -66.5846 estimate D2E/DX2 ! ! D34 D(23,4,11,12) -61.5133 estimate D2E/DX2 ! ! D35 D(23,4,11,15) 62.1588 estimate D2E/DX2 ! ! D36 D(23,4,11,17) 177.3206 estimate D2E/DX2 ! ! D37 D(3,4,23,1) 14.9025 estimate D2E/DX2 ! ! D38 D(8,4,23,1) 135.1739 estimate D2E/DX2 ! ! D39 D(11,4,23,1) -103.866 estimate D2E/DX2 ! ! D40 D(3,9,13,14) 123.314 estimate D2E/DX2 ! ! D41 D(3,9,13,15) -56.6796 estimate D2E/DX2 ! ! D42 D(10,9,13,14) 0.7148 estimate D2E/DX2 ! ! D43 D(10,9,13,15) -179.2788 estimate D2E/DX2 ! ! D44 D(20,9,13,14) -122.3407 estimate D2E/DX2 ! ! D45 D(20,9,13,15) 57.6657 estimate D2E/DX2 ! ! D46 D(3,9,20,17) 61.5475 estimate D2E/DX2 ! ! D47 D(3,9,20,21) -177.3472 estimate D2E/DX2 ! ! D48 D(3,9,20,22) -60.9758 estimate D2E/DX2 ! ! D49 D(10,9,20,17) -178.1103 estimate D2E/DX2 ! ! D50 D(10,9,20,21) -57.005 estimate D2E/DX2 ! ! D51 D(10,9,20,22) 59.3664 estimate D2E/DX2 ! ! D52 D(13,9,20,17) -54.7433 estimate D2E/DX2 ! ! D53 D(13,9,20,21) 66.362 estimate D2E/DX2 ! ! D54 D(13,9,20,22) -177.2666 estimate D2E/DX2 ! ! D55 D(4,11,15,13) 56.6952 estimate D2E/DX2 ! ! D56 D(4,11,15,16) -123.297 estimate D2E/DX2 ! ! D57 D(12,11,15,13) 179.2944 estimate D2E/DX2 ! ! D58 D(12,11,15,16) -0.6978 estimate D2E/DX2 ! ! D59 D(17,11,15,13) -57.652 estimate D2E/DX2 ! ! D60 D(17,11,15,16) 122.3559 estimate D2E/DX2 ! ! D61 D(4,11,17,18) 60.9899 estimate D2E/DX2 ! ! D62 D(4,11,17,19) 177.3593 estimate D2E/DX2 ! ! D63 D(4,11,17,20) -61.5395 estimate D2E/DX2 ! ! D64 D(12,11,17,18) -59.3474 estimate D2E/DX2 ! ! D65 D(12,11,17,19) 57.022 estimate D2E/DX2 ! ! D66 D(12,11,17,20) 178.1233 estimate D2E/DX2 ! ! D67 D(15,11,17,18) 177.2825 estimate D2E/DX2 ! ! D68 D(15,11,17,19) -66.3481 estimate D2E/DX2 ! ! D69 D(15,11,17,20) 54.7531 estimate D2E/DX2 ! ! D70 D(9,13,15,11) -0.0105 estimate D2E/DX2 ! ! D71 D(9,13,15,16) 179.981 estimate D2E/DX2 ! ! D72 D(14,13,15,11) 179.9964 estimate D2E/DX2 ! ! D73 D(14,13,15,16) -0.0121 estimate D2E/DX2 ! ! D74 D(11,17,20,9) -0.0084 estimate D2E/DX2 ! ! D75 D(11,17,20,21) -120.4943 estimate D2E/DX2 ! ! D76 D(11,17,20,22) 122.2301 estimate D2E/DX2 ! ! D77 D(18,17,20,9) -122.2563 estimate D2E/DX2 ! ! D78 D(18,17,20,21) 117.2579 estimate D2E/DX2 ! ! D79 D(18,17,20,22) -0.0177 estimate D2E/DX2 ! ! D80 D(19,17,20,9) 120.4658 estimate D2E/DX2 ! ! D81 D(19,17,20,21) -0.02 estimate D2E/DX2 ! ! D82 D(19,17,20,22) -117.2956 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325617 -0.000071 0.335374 2 8 0 -1.722604 -1.152103 -0.283289 3 6 0 -0.427753 -0.779241 -0.802603 4 6 0 -0.427829 0.779503 -0.802332 5 1 0 -3.388572 -0.000120 0.059457 6 1 0 -2.106936 -0.000084 1.412400 7 1 0 -0.404999 -1.233330 -1.810910 8 1 0 -0.404838 1.234064 -1.810460 9 6 0 0.724094 -1.302389 0.098672 10 1 0 0.707253 -2.408430 0.144174 11 6 0 0.723840 1.302379 0.099261 12 1 0 0.706848 2.408400 0.145171 13 6 0 0.600993 -0.670995 1.469632 14 1 0 0.523412 -1.310117 2.334485 15 6 0 0.600731 0.670348 1.469940 16 1 0 0.522721 1.309073 2.335037 17 6 0 2.040156 0.773502 -0.536410 18 1 0 2.156380 1.165977 -1.560353 19 1 0 2.901581 1.156072 0.039395 20 6 0 2.040246 -0.773018 -0.536872 21 1 0 2.901871 -1.155777 0.038373 22 1 0 2.156209 -1.164884 -1.561174 23 8 0 -1.722908 1.151984 -0.283406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439981 0.000000 3 C 2.346057 1.444075 0.000000 4 C 2.345999 2.382635 1.558744 0.000000 5 H 1.098182 2.054261 3.180664 3.180643 0.000000 6 H 1.099002 2.085718 2.886690 2.886554 1.863611 7 H 3.133087 2.018987 1.106073 2.251499 3.731057 8 H 3.133223 3.124508 2.251599 1.106109 3.731282 9 C 3.324575 2.480889 1.553297 2.544211 4.314101 10 H 3.877506 2.768626 2.199746 3.513859 4.752149 11 C 3.324352 3.486533 2.544144 1.553258 4.313933 12 H 3.877210 4.331627 3.513780 2.199673 4.751924 13 C 3.209630 2.950136 2.496615 2.885176 4.284308 14 H 3.718821 3.452868 3.320823 3.887286 4.711206 15 C 3.209395 3.434097 2.885054 2.496612 4.284102 16 H 3.718271 4.237275 3.887061 3.320704 4.710675 17 C 4.518672 4.234429 2.927874 2.482277 5.515853 18 H 5.004173 4.695839 3.322018 2.720679 5.893221 19 H 5.361704 5.178309 3.941936 3.454747 6.395562 20 C 4.518741 3.790389 2.482271 2.927829 5.515890 21 H 5.361949 4.635650 3.454767 3.941953 6.395753 22 H 5.004043 4.083913 2.720480 3.321707 5.893023 23 O 1.439923 2.304087 2.382566 1.444042 2.054102 6 7 8 9 10 6 H 0.000000 7 H 3.848014 0.000000 8 H 3.847998 2.467394 0.000000 9 C 3.381806 2.219487 3.369401 0.000000 10 H 3.915123 2.537778 4.280783 1.107105 0.000000 11 C 3.381425 3.369399 2.219373 2.604768 3.711118 12 H 3.914594 4.280731 2.537598 3.711120 4.816830 13 C 2.790390 3.477096 3.924277 1.514379 2.187878 14 H 3.079798 4.248781 4.951270 2.244815 2.457143 15 C 2.790027 3.924215 3.477063 2.405678 3.353785 16 H 3.079001 4.951096 4.248663 3.444069 4.319000 17 C 4.647006 3.410353 2.795231 2.538636 3.516321 18 H 5.326614 3.518539 2.574301 3.301006 4.216843 19 H 5.320440 4.479547 3.789519 3.284660 4.187091 20 C 4.647172 2.795404 3.410109 1.554479 2.217040 21 H 5.320876 3.789624 4.479269 2.183539 2.529166 22 H 5.326660 2.574265 3.517962 2.196577 2.560096 23 O 2.085784 3.124080 2.018896 3.486796 4.331865 11 12 13 14 15 11 C 0.000000 12 H 1.107104 0.000000 13 C 2.405663 3.353815 0.000000 14 H 3.444058 4.319041 1.078177 0.000000 15 C 1.514391 2.187944 1.341343 2.162327 0.000000 16 H 2.244814 2.457221 2.162342 2.619190 1.078169 17 C 1.554502 2.217015 2.860414 3.857981 2.471442 18 H 2.196610 2.559994 3.869690 4.895650 3.442146 19 H 2.183471 2.529104 3.267485 4.123738 2.752507 20 C 2.538673 3.516327 2.471420 3.291497 2.860560 21 H 3.284822 4.187229 2.752736 3.309534 3.267929 22 H 3.300926 4.216707 3.442152 4.226497 3.869786 23 O 2.481054 2.768749 3.434663 4.238071 2.950507 16 17 18 19 20 16 H 0.000000 17 C 3.291603 0.000000 18 H 4.226509 1.102726 0.000000 19 H 3.309434 1.104520 1.764828 0.000000 20 C 3.858218 1.546520 2.195610 2.189833 0.000000 21 H 4.124379 2.189759 2.915857 2.311849 1.104450 22 H 4.895836 2.195666 2.330861 2.916203 1.102815 23 O 3.453081 3.790503 4.084075 4.635743 4.234525 21 22 23 21 H 0.000000 22 H 1.764836 0.000000 23 O 5.178599 4.695542 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325617 -0.000071 0.335374 2 8 0 -1.722604 -1.152103 -0.283289 3 6 0 -0.427753 -0.779241 -0.802603 4 6 0 -0.427829 0.779503 -0.802332 5 1 0 -3.388572 -0.000120 0.059457 6 1 0 -2.106936 -0.000084 1.412400 7 1 0 -0.404999 -1.233330 -1.810910 8 1 0 -0.404838 1.234064 -1.810460 9 6 0 0.724094 -1.302389 0.098672 10 1 0 0.707253 -2.408430 0.144174 11 6 0 0.723840 1.302379 0.099261 12 1 0 0.706848 2.408400 0.145171 13 6 0 0.600993 -0.670995 1.469632 14 1 0 0.523412 -1.310117 2.334485 15 6 0 0.600731 0.670348 1.469940 16 1 0 0.522721 1.309073 2.335037 17 6 0 2.040156 0.773502 -0.536410 18 1 0 2.156380 1.165977 -1.560353 19 1 0 2.901581 1.156072 0.039395 20 6 0 2.040246 -0.773018 -0.536872 21 1 0 2.901871 -1.155777 0.038373 22 1 0 2.156209 -1.164884 -1.561174 23 8 0 -1.722908 1.151984 -0.283406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269226 1.1689499 1.0615495 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3944769856 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.580885176 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14336 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18902 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06223 -0.97498 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52570 -0.49654 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46109 -0.43033 -0.42452 -0.41248 -0.39981 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37524 -0.34913 -0.34169 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30442 -0.26334 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01464 0.07641 0.09036 0.11845 0.12089 Alpha virt. eigenvalues -- 0.13805 0.13863 0.14088 0.15926 0.16033 Alpha virt. eigenvalues -- 0.16432 0.18110 0.18348 0.19330 0.20298 Alpha virt. eigenvalues -- 0.20976 0.22030 0.22512 0.23271 0.23915 Alpha virt. eigenvalues -- 0.25362 0.28705 0.30581 0.34318 0.40800 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50691 0.52660 0.53347 Alpha virt. eigenvalues -- 0.53515 0.56050 0.56513 0.58068 0.59859 Alpha virt. eigenvalues -- 0.60459 0.61548 0.63633 0.64231 0.65558 Alpha virt. eigenvalues -- 0.68558 0.68664 0.70674 0.73102 0.74873 Alpha virt. eigenvalues -- 0.79249 0.80417 0.81914 0.82140 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85031 0.85276 0.85971 0.86768 Alpha virt. eigenvalues -- 0.88538 0.89103 0.90077 0.91515 0.93343 Alpha virt. eigenvalues -- 0.94735 0.95281 0.97226 0.98336 1.01662 Alpha virt. eigenvalues -- 1.06265 1.10886 1.11577 1.14437 1.17301 Alpha virt. eigenvalues -- 1.19066 1.21365 1.26272 1.28300 1.30350 Alpha virt. eigenvalues -- 1.39416 1.39421 1.47803 1.48993 1.50921 Alpha virt. eigenvalues -- 1.58530 1.62198 1.64344 1.68473 1.70451 Alpha virt. eigenvalues -- 1.70813 1.71070 1.74897 1.75296 1.76023 Alpha virt. eigenvalues -- 1.80419 1.82721 1.83030 1.86332 1.86748 Alpha virt. eigenvalues -- 1.92176 1.95436 1.96246 1.96579 1.98463 Alpha virt. eigenvalues -- 2.02644 2.03326 2.05959 2.06119 2.10103 Alpha virt. eigenvalues -- 2.10349 2.13530 2.20949 2.21996 2.22743 Alpha virt. eigenvalues -- 2.24043 2.27072 2.29008 2.30058 2.36056 Alpha virt. eigenvalues -- 2.39372 2.40473 2.43587 2.43882 2.46795 Alpha virt. eigenvalues -- 2.47787 2.54221 2.59413 2.61433 2.65745 Alpha virt. eigenvalues -- 2.66300 2.69370 2.69573 2.70084 2.74810 Alpha virt. eigenvalues -- 2.77578 2.84215 2.86884 2.89207 2.92714 Alpha virt. eigenvalues -- 2.97420 3.13474 4.00063 4.17363 4.18047 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42950 4.43198 4.56434 Alpha virt. eigenvalues -- 4.56628 4.71903 4.98230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.664896 0.254586 -0.054764 -0.054763 0.363690 0.353341 2 O 0.254586 8.276368 0.239187 -0.036115 -0.033377 -0.049103 3 C -0.054764 0.239187 4.900724 0.324405 0.003500 0.000777 4 C -0.054763 -0.036115 0.324405 4.900685 0.003506 0.000768 5 H 0.363690 -0.033377 0.003500 0.003506 0.608213 -0.058031 6 H 0.353341 -0.049103 0.000777 0.000768 -0.058031 0.656745 7 H 0.006334 -0.042977 0.365937 -0.032270 0.000139 -0.000474 8 H 0.006338 0.002222 -0.032258 0.365949 0.000138 -0.000474 9 C -0.000433 -0.050835 0.340620 -0.047059 -0.000393 0.002876 10 H -0.000357 0.000563 -0.035641 0.005008 -0.000002 0.000105 11 C -0.000442 0.000026 -0.047069 0.340590 -0.000392 0.002878 12 H -0.000358 -0.000059 0.005010 -0.035648 -0.000002 0.000106 13 C -0.000434 0.005861 -0.026504 -0.027335 0.000436 0.001980 14 H -0.000156 0.000197 0.002317 0.000099 -0.000003 0.000417 15 C -0.000430 -0.001090 -0.027339 -0.026508 0.000435 0.001993 16 H -0.000157 -0.000030 0.000099 0.002318 -0.000003 0.000419 17 C -0.000067 0.000216 -0.015258 -0.036233 0.000013 -0.000109 18 H -0.000004 0.000001 0.001406 -0.004649 0.000000 -0.000003 19 H 0.000002 0.000001 0.000212 0.003856 0.000000 0.000002 20 C -0.000067 0.002985 -0.036239 -0.015256 0.000013 -0.000109 21 H 0.000002 -0.000063 0.003855 0.000212 0.000000 0.000002 22 H -0.000004 0.000057 -0.004652 0.001407 0.000000 -0.000003 23 O 0.254612 -0.048540 -0.036137 0.239212 -0.033387 -0.049084 7 8 9 10 11 12 1 C 0.006334 0.006338 -0.000433 -0.000357 -0.000442 -0.000358 2 O -0.042977 0.002222 -0.050835 0.000563 0.000026 -0.000059 3 C 0.365937 -0.032258 0.340620 -0.035641 -0.047069 0.005010 4 C -0.032270 0.365949 -0.047059 0.005008 0.340590 -0.035648 5 H 0.000139 0.000138 -0.000393 -0.000002 -0.000392 -0.000002 6 H -0.000474 -0.000474 0.002876 0.000105 0.002878 0.000106 7 H 0.615796 -0.004907 -0.057027 -0.003871 0.002813 -0.000145 8 H -0.004907 0.615802 0.002811 -0.000145 -0.057042 -0.003872 9 C -0.057027 0.002811 5.078208 0.369030 0.005992 0.000119 10 H -0.003871 -0.000145 0.369030 0.605006 0.000119 0.000002 11 C 0.002813 -0.057042 0.005992 0.000119 5.078270 0.369023 12 H -0.000145 -0.003872 0.000119 0.000002 0.369023 0.605020 13 C 0.005471 0.000678 0.358510 -0.036221 -0.042511 0.005949 14 H -0.000168 0.000017 -0.044151 -0.005896 0.005176 -0.000128 15 C 0.000679 0.005472 -0.042504 0.005949 0.358521 -0.036218 16 H 0.000017 -0.000168 0.005176 -0.000128 -0.044153 -0.005896 17 C 0.000281 0.000326 -0.043290 0.005143 0.324326 -0.035485 18 H -0.000350 0.005102 0.001165 -0.000145 -0.035441 -0.001912 19 H 0.000020 -0.000217 0.001582 -0.000131 -0.025627 -0.002446 20 C 0.000326 0.000281 0.324320 -0.035483 -0.043287 0.005143 21 H -0.000217 0.000020 -0.025613 -0.002447 0.001586 -0.000131 22 H 0.005104 -0.000351 -0.035453 -0.001911 0.001163 -0.000145 23 O 0.002222 -0.042985 0.000033 -0.000059 -0.050810 0.000564 13 14 15 16 17 18 1 C -0.000434 -0.000156 -0.000430 -0.000157 -0.000067 -0.000004 2 O 0.005861 0.000197 -0.001090 -0.000030 0.000216 0.000001 3 C -0.026504 0.002317 -0.027339 0.000099 -0.015258 0.001406 4 C -0.027335 0.000099 -0.026508 0.002318 -0.036233 -0.004649 5 H 0.000436 -0.000003 0.000435 -0.000003 0.000013 0.000000 6 H 0.001980 0.000417 0.001993 0.000419 -0.000109 -0.000003 7 H 0.005471 -0.000168 0.000679 0.000017 0.000281 -0.000350 8 H 0.000678 0.000017 0.005472 -0.000168 0.000326 0.005102 9 C 0.358510 -0.044151 -0.042504 0.005176 -0.043290 0.001165 10 H -0.036221 -0.005896 0.005949 -0.000128 0.005143 -0.000145 11 C -0.042511 0.005176 0.358521 -0.044153 0.324326 -0.035441 12 H 0.005949 -0.000128 -0.036218 -0.005896 -0.035485 -0.001912 13 C 4.947633 0.369102 0.660105 -0.046776 -0.031507 0.000990 14 H 0.369102 0.589142 -0.046775 -0.006061 -0.000074 0.000019 15 C 0.660105 -0.046775 4.947649 0.369104 -0.031766 0.005331 16 H -0.046776 -0.006061 0.369104 0.589141 0.003128 -0.000189 17 C -0.031507 -0.000074 -0.031766 0.003128 5.119682 0.360651 18 H 0.000990 0.000019 0.005331 -0.000189 0.360651 0.608008 19 H 0.002187 -0.000019 -0.004828 0.000596 0.365762 -0.037342 20 C -0.031771 0.003129 -0.031501 -0.000074 0.350645 -0.033259 21 H -0.004828 0.000596 0.002184 -0.000019 -0.031506 0.004489 22 H 0.005332 -0.000189 0.000989 0.000019 -0.033259 -0.008950 23 O -0.001088 -0.000030 0.005849 0.000197 0.002984 0.000057 19 20 21 22 23 1 C 0.000002 -0.000067 0.000002 -0.000004 0.254612 2 O 0.000001 0.002985 -0.000063 0.000057 -0.048540 3 C 0.000212 -0.036239 0.003855 -0.004652 -0.036137 4 C 0.003856 -0.015256 0.000212 0.001407 0.239212 5 H 0.000000 0.000013 0.000000 0.000000 -0.033387 6 H 0.000002 -0.000109 0.000002 -0.000003 -0.049084 7 H 0.000020 0.000326 -0.000217 0.005104 0.002222 8 H -0.000217 0.000281 0.000020 -0.000351 -0.042985 9 C 0.001582 0.324320 -0.025613 -0.035453 0.000033 10 H -0.000131 -0.035483 -0.002447 -0.001911 -0.000059 11 C -0.025627 -0.043287 0.001586 0.001163 -0.050810 12 H -0.002446 0.005143 -0.000131 -0.000145 0.000564 13 C 0.002187 -0.031771 -0.004828 0.005332 -0.001088 14 H -0.000019 0.003129 0.000596 -0.000189 -0.000030 15 C -0.004828 -0.031501 0.002184 0.000989 0.005849 16 H 0.000596 -0.000074 -0.000019 0.000019 0.000197 17 C 0.365762 0.350645 -0.031506 -0.033259 0.002984 18 H -0.037342 -0.033259 0.004489 -0.008950 0.000057 19 H 0.590352 -0.031501 -0.010912 0.004490 -0.000063 20 C -0.031501 5.119678 0.365770 0.360646 0.000216 21 H -0.010912 0.365770 0.590325 -0.037343 0.000001 22 H 0.004490 0.360646 -0.037343 0.608053 0.000001 23 O -0.000063 0.000216 0.000001 0.000001 8.276284 Mulliken charges: 1 1 C 0.208635 2 O -0.520082 3 C 0.127810 4 C 0.127823 5 H 0.145508 6 H 0.134981 7 H 0.137270 8 H 0.137263 9 C -0.143683 10 H 0.131515 11 C -0.143706 12 H 0.131510 13 C -0.115259 14 H 0.133441 15 C -0.115301 16 H 0.133441 17 C -0.274604 18 H 0.135027 19 H 0.144025 20 C -0.274605 21 H 0.144039 22 H 0.135002 23 O -0.520048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.489124 2 O -0.520082 3 C 0.265080 4 C 0.265086 9 C -0.012168 11 C -0.012196 13 C 0.018182 15 C 0.018140 17 C 0.004447 20 C 0.004436 23 O -0.520048 Electronic spatial extent (au): = 1341.5872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7073 Y= 0.0004 Z= 0.1976 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1519 YY= -66.7136 ZZ= -61.9966 XY= -0.0004 XZ= -2.0726 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1979 YY= -1.7596 ZZ= 2.9575 XY= -0.0004 XZ= -2.0726 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7926 YYY= -0.0001 ZZZ= -1.9845 XYY= 6.9879 XXY= -0.0030 XXZ= 3.6033 XZZ= -5.4058 YZZ= 0.0007 YYZ= 1.8687 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8183 YYYY= -449.8685 ZZZZ= -349.8913 XXXY= 0.0045 XXXZ= -5.3593 YYYX= -0.0065 YYYZ= -0.0060 ZZZX= 2.1487 ZZZY= 0.0002 XXYY= -251.4206 XXZZ= -221.3343 YYZZ= -127.8384 XXYZ= -0.0009 YYXZ= 1.2560 ZZXY= -0.0002 N-N= 6.733944769856D+02 E-N=-2.512007442729D+03 KE= 4.958019485907D+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 0.020194304 -0.000010619 -0.023246951 2 8 -0.002074804 0.012014690 0.005394277 3 6 -0.013453260 -0.006386053 0.003770703 4 6 -0.013449810 0.006378494 0.003721259 5 1 0.001518897 -0.000007873 0.008215960 6 1 -0.007792285 0.000005543 -0.001577488 7 1 0.006673107 0.005512271 0.005113717 8 1 0.006669293 -0.005535645 0.005125724 9 6 0.001052405 -0.001450387 -0.004281140 10 1 -0.000230055 0.008743489 -0.001311766 11 6 0.001036163 0.001461337 -0.004273377 12 1 -0.000228443 -0.008741553 -0.001304804 13 6 -0.000426003 0.002918118 -0.006789444 14 1 -0.000517947 0.000145744 0.007352794 15 6 -0.000411981 -0.002913221 -0.006805773 16 1 -0.000505289 -0.000147698 0.007360359 17 6 0.008727624 0.008462833 -0.000712375 18 1 -0.001635281 -0.000823538 0.002890993 19 1 -0.005094129 -0.001280484 -0.003111744 20 6 0.008710699 -0.008460929 -0.000803361 21 1 -0.005070420 0.001260164 -0.003082695 22 1 -0.001633719 0.000843377 0.002939005 23 8 -0.002059067 -0.011988061 0.005416126 ------------------------------------------------------------------- Cartesian Forces: Max 0.023246951 RMS 0.006507919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014039423 RMS 0.002968087 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23536 0.24176 Eigenvalues --- 0.25530 0.25752 0.27097 0.27427 0.28072 Eigenvalues --- 0.30085 0.32908 0.32909 0.33016 0.33019 Eigenvalues --- 0.33187 0.33195 0.33373 0.33382 0.33793 Eigenvalues --- 0.33884 0.35837 0.36040 0.36215 0.36216 Eigenvalues --- 0.39002 0.39094 0.50962 RFO step: Lambda=-7.68545381D-03 EMin= 3.63902641D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03299268 RMS(Int)= 0.00082490 Iteration 2 RMS(Cart)= 0.00080587 RMS(Int)= 0.00031933 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00031933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72117 -0.01404 0.00000 -0.03410 -0.03397 2.68720 R2 2.07526 -0.00354 0.00000 -0.01021 -0.01021 2.06506 R3 2.07681 -0.00309 0.00000 -0.00894 -0.00894 2.06787 R4 2.72106 -0.01403 0.00000 -0.03406 -0.03392 2.68714 R5 2.72891 -0.00609 0.00000 -0.01553 -0.01557 2.71333 R6 2.94560 -0.00401 0.00000 -0.01627 -0.01609 2.92951 R7 2.09018 -0.00679 0.00000 -0.02009 -0.02009 2.07008 R8 2.93531 -0.00286 0.00000 -0.01034 -0.01022 2.92509 R9 2.09024 -0.00681 0.00000 -0.02016 -0.02016 2.07009 R10 2.93523 -0.00284 0.00000 -0.01026 -0.01015 2.92509 R11 2.72884 -0.00608 0.00000 -0.01550 -0.01555 2.71329 R12 2.09212 -0.00879 0.00000 -0.02609 -0.02609 2.06604 R13 2.86176 -0.00008 0.00000 -0.00169 -0.00182 2.85994 R14 2.93754 0.00093 0.00000 0.00483 0.00482 2.94236 R15 2.09212 -0.00878 0.00000 -0.02608 -0.02608 2.06604 R16 2.86178 -0.00009 0.00000 -0.00170 -0.00184 2.85994 R17 2.93758 0.00093 0.00000 0.00480 0.00479 2.94237 R18 2.03746 0.00585 0.00000 0.01581 0.01581 2.05327 R19 2.53477 -0.00465 0.00000 -0.00995 -0.01029 2.52448 R20 2.03744 0.00585 0.00000 0.01583 0.01583 2.05327 R21 2.08385 -0.00315 0.00000 -0.00921 -0.00921 2.07464 R22 2.08724 -0.00604 0.00000 -0.01779 -0.01779 2.06945 R23 2.92250 0.00297 0.00000 0.01464 0.01463 2.93713 R24 2.08711 -0.00600 0.00000 -0.01767 -0.01767 2.06944 R25 2.08402 -0.00320 0.00000 -0.00937 -0.00937 2.07465 A1 1.87271 0.00102 0.00000 0.01701 0.01633 1.88904 A2 1.91527 0.00087 0.00000 0.00910 0.00882 1.92409 A3 1.85478 0.00462 0.00000 0.02680 0.02646 1.88124 A4 2.02509 -0.00738 0.00000 -0.07083 -0.07082 1.95427 A5 1.87257 0.00103 0.00000 0.01712 0.01644 1.88900 A6 1.91544 0.00086 0.00000 0.00902 0.00874 1.92418 A7 1.90014 -0.00073 0.00000 -0.01061 -0.01038 1.88976 A8 1.83185 -0.00147 0.00000 0.00255 0.00229 1.83414 A9 1.81344 0.00191 0.00000 0.04101 0.04182 1.85526 A10 1.94905 0.00298 0.00000 0.03744 0.03733 1.98638 A11 1.99402 -0.00020 0.00000 -0.02966 -0.03100 1.96302 A12 1.91424 0.00012 0.00000 -0.00350 -0.00361 1.91063 A13 1.95565 -0.00296 0.00000 -0.04015 -0.04160 1.91405 A14 1.99412 -0.00021 0.00000 -0.02974 -0.03107 1.96305 A15 1.91420 0.00012 0.00000 -0.00348 -0.00359 1.91061 A16 1.83180 -0.00147 0.00000 0.00257 0.00232 1.83412 A17 1.95550 -0.00295 0.00000 -0.04006 -0.04151 1.91399 A18 1.81333 0.00191 0.00000 0.04106 0.04186 1.85519 A19 1.94932 0.00298 0.00000 0.03732 0.03721 1.98653 A20 1.92735 -0.00053 0.00000 -0.01268 -0.01276 1.91459 A21 1.90137 -0.00112 0.00000 0.00169 0.00177 1.90313 A22 1.85036 0.00141 0.00000 0.00625 0.00613 1.85649 A23 1.95853 0.00057 0.00000 0.00288 0.00278 1.96131 A24 1.94970 -0.00170 0.00000 -0.01088 -0.01086 1.93884 A25 1.87231 0.00146 0.00000 0.01381 0.01382 1.88613 A26 1.92729 -0.00052 0.00000 -0.01261 -0.01269 1.91461 A27 1.90139 -0.00112 0.00000 0.00175 0.00183 1.90322 A28 1.85038 0.00140 0.00000 0.00621 0.00610 1.85648 A29 1.95861 0.00056 0.00000 0.00282 0.00273 1.96134 A30 1.94964 -0.00170 0.00000 -0.01087 -0.01085 1.93879 A31 1.87231 0.00145 0.00000 0.01375 0.01375 1.88606 A32 2.07702 0.00462 0.00000 0.03024 0.03023 2.10724 A33 2.00111 -0.00011 0.00000 -0.00599 -0.00596 1.99515 A34 2.20506 -0.00452 0.00000 -0.02425 -0.02427 2.18078 A35 2.00108 -0.00011 0.00000 -0.00598 -0.00594 1.99513 A36 2.07701 0.00463 0.00000 0.03025 0.03024 2.10725 A37 2.20510 -0.00452 0.00000 -0.02428 -0.02429 2.18080 A38 1.92609 -0.00036 0.00000 -0.01039 -0.01043 1.91566 A39 1.90645 0.00021 0.00000 0.00171 0.00176 1.90821 A40 1.91813 -0.00160 0.00000 -0.01093 -0.01095 1.90719 A41 1.85313 -0.00007 0.00000 0.00502 0.00497 1.85810 A42 1.93438 0.00068 0.00000 0.00222 0.00211 1.93649 A43 1.92461 0.00120 0.00000 0.01305 0.01299 1.93760 A44 1.91811 -0.00161 0.00000 -0.01094 -0.01095 1.90716 A45 1.90664 0.00021 0.00000 0.00161 0.00167 1.90831 A46 1.92598 -0.00035 0.00000 -0.01033 -0.01037 1.91561 A47 1.92458 0.00121 0.00000 0.01309 0.01304 1.93762 A48 1.93437 0.00068 0.00000 0.00221 0.00210 1.93647 A49 1.85312 -0.00007 0.00000 0.00501 0.00497 1.85809 A50 1.90016 -0.00074 0.00000 -0.01064 -0.01041 1.88976 D1 2.42524 0.00413 0.00000 0.02156 0.02197 2.44721 D2 -1.64360 -0.00382 0.00000 -0.04938 -0.04954 -1.69315 D3 0.42630 0.00028 0.00000 -0.01865 -0.01849 0.40781 D4 -0.42659 -0.00028 0.00000 0.01871 0.01854 -0.40805 D5 -2.42563 -0.00412 0.00000 -0.02143 -0.02184 -2.44747 D6 1.64321 0.00383 0.00000 0.04948 0.04965 1.69286 D7 -0.25943 0.00076 0.00000 0.01544 0.01515 -0.24428 D8 -2.35852 0.00077 0.00000 0.02909 0.02986 -2.32866 D9 1.81341 0.00158 0.00000 0.03236 0.03247 1.84588 D10 -1.97508 -0.00130 0.00000 -0.03634 -0.03612 -2.01120 D11 2.09599 0.00274 0.00000 0.04379 0.04366 2.13965 D12 -0.00040 0.00000 0.00000 0.00006 0.00006 -0.00033 D13 -0.00028 0.00000 0.00000 0.00003 0.00003 -0.00025 D14 -2.21239 0.00404 0.00000 0.08015 0.07981 -2.13259 D15 1.97440 0.00130 0.00000 0.03642 0.03621 2.01061 D16 2.21199 -0.00405 0.00000 -0.08019 -0.07984 2.13215 D17 -0.00013 0.00000 0.00000 -0.00006 -0.00006 -0.00019 D18 -2.09652 -0.00275 0.00000 -0.04379 -0.04365 -2.14017 D19 1.07373 0.00041 0.00000 -0.01787 -0.01809 1.05564 D20 -1.08468 0.00080 0.00000 -0.01425 -0.01439 -1.09907 D21 -3.09462 -0.00107 0.00000 -0.03429 -0.03454 -3.12916 D22 3.09686 0.00044 0.00000 0.00522 0.00510 3.10196 D23 0.93845 0.00083 0.00000 0.00884 0.00881 0.94725 D24 -1.07149 -0.00105 0.00000 -0.01120 -0.01135 -1.08284 D25 -0.95258 -0.00202 0.00000 -0.06778 -0.06720 -1.01978 D26 -3.11098 -0.00162 0.00000 -0.06416 -0.06349 3.10871 D27 1.16226 -0.00350 0.00000 -0.08421 -0.08365 1.07861 D28 -3.09682 -0.00043 0.00000 -0.00510 -0.00498 -3.10180 D29 -0.93833 -0.00083 0.00000 -0.00870 -0.00866 -0.94699 D30 1.07162 0.00105 0.00000 0.01129 0.01144 1.08306 D31 0.95263 0.00202 0.00000 0.06790 0.06732 1.01995 D32 3.11111 0.00163 0.00000 0.06430 0.06364 -3.10843 D33 -1.16212 0.00350 0.00000 0.08429 0.08374 -1.07838 D34 -1.07361 -0.00041 0.00000 0.01796 0.01818 -1.05543 D35 1.08488 -0.00080 0.00000 0.01436 0.01450 1.09938 D36 3.09483 0.00108 0.00000 0.03435 0.03460 3.12943 D37 0.26010 -0.00076 0.00000 -0.01555 -0.01527 0.24483 D38 2.35923 -0.00078 0.00000 -0.02926 -0.03003 2.32920 D39 -1.81280 -0.00158 0.00000 -0.03245 -0.03257 -1.84537 D40 2.15224 -0.00086 0.00000 -0.00523 -0.00526 2.14697 D41 -0.98925 -0.00079 0.00000 -0.00764 -0.00768 -0.99692 D42 0.01248 0.00022 0.00000 0.00777 0.00784 0.02032 D43 -3.12901 0.00029 0.00000 0.00536 0.00542 -3.12358 D44 -2.13525 0.00098 0.00000 0.01006 0.01011 -2.12514 D45 1.00646 0.00105 0.00000 0.00765 0.00769 1.01415 D46 1.07421 -0.00010 0.00000 0.00633 0.00655 1.08076 D47 -3.09529 0.00052 0.00000 0.01666 0.01681 -3.07848 D48 -1.06423 0.00036 0.00000 0.01776 0.01786 -1.04637 D49 -3.10861 -0.00081 0.00000 -0.01131 -0.01118 -3.11979 D50 -0.99493 -0.00020 0.00000 -0.00098 -0.00093 -0.99585 D51 1.03614 -0.00036 0.00000 0.00012 0.00012 1.03626 D52 -0.95545 -0.00019 0.00000 -0.00521 -0.00526 -0.96071 D53 1.15824 0.00043 0.00000 0.00512 0.00499 1.16323 D54 -3.09389 0.00027 0.00000 0.00622 0.00604 -3.08784 D55 0.98952 0.00078 0.00000 0.00736 0.00740 0.99691 D56 -2.15194 0.00085 0.00000 0.00499 0.00503 -2.14691 D57 3.12928 -0.00029 0.00000 -0.00554 -0.00560 3.12367 D58 -0.01218 -0.00022 0.00000 -0.00790 -0.00797 -0.02015 D59 -1.00622 -0.00106 0.00000 -0.00788 -0.00793 -1.01415 D60 2.13551 -0.00099 0.00000 -0.01025 -0.01030 2.12521 D61 1.06448 -0.00036 0.00000 -0.01776 -0.01785 1.04662 D62 3.09550 -0.00052 0.00000 -0.01664 -0.01678 3.07872 D63 -1.07407 0.00010 0.00000 -0.00630 -0.00652 -1.08059 D64 -1.03581 0.00035 0.00000 -0.00019 -0.00019 -1.03599 D65 0.99522 0.00019 0.00000 0.00093 0.00088 0.99610 D66 3.10884 0.00081 0.00000 0.01127 0.01115 3.11998 D67 3.09416 -0.00026 0.00000 -0.00619 -0.00601 3.08815 D68 -1.15799 -0.00042 0.00000 -0.00507 -0.00494 -1.16293 D69 0.95562 0.00019 0.00000 0.00527 0.00532 0.96094 D70 -0.00018 0.00000 0.00000 0.00016 0.00015 -0.00003 D71 3.14126 -0.00007 0.00000 0.00273 0.00265 -3.13928 D72 3.14153 0.00008 0.00000 -0.00247 -0.00238 3.13915 D73 -0.00021 0.00000 0.00000 0.00011 0.00011 -0.00010 D74 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00016 D75 -2.10302 0.00000 0.00000 -0.00334 -0.00328 -2.10630 D76 2.13332 -0.00108 0.00000 -0.01897 -0.01896 2.11436 D77 -2.13377 0.00108 0.00000 0.01903 0.01902 -2.11476 D78 2.04654 0.00108 0.00000 0.01569 0.01574 2.06228 D79 -0.00031 0.00000 0.00000 0.00006 0.00006 -0.00025 D80 2.10253 0.00000 0.00000 0.00341 0.00335 2.10588 D81 -0.00035 0.00000 0.00000 0.00008 0.00008 -0.00027 D82 -2.04719 -0.00108 0.00000 -0.01555 -0.01560 -2.06280 Item Value Threshold Converged? Maximum Force 0.014039 0.000450 NO RMS Force 0.002968 0.000300 NO Maximum Displacement 0.185034 0.001800 NO RMS Displacement 0.033025 0.001200 NO Predicted change in Energy=-4.193602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344809 -0.000057 0.288717 2 8 0 -1.734914 -1.148899 -0.285998 3 6 0 -0.435143 -0.775015 -0.768103 4 6 0 -0.435203 0.775217 -0.767872 5 1 0 -3.402191 -0.000148 0.012833 6 1 0 -2.204852 -0.000047 1.374001 7 1 0 -0.349260 -1.193589 -1.776770 8 1 0 -0.349098 1.194131 -1.776382 9 6 0 0.729707 -1.291059 0.110980 10 1 0 0.708845 -2.383594 0.146140 11 6 0 0.729451 1.291064 0.111586 12 1 0 0.708434 2.383583 0.147224 13 6 0 0.623845 -0.668275 1.486245 14 1 0 0.557751 -1.290930 2.374227 15 6 0 0.623692 0.667624 1.486565 16 1 0 0.557363 1.289856 2.374825 17 6 0 2.041092 0.777403 -0.551824 18 1 0 2.118535 1.170320 -1.574025 19 1 0 2.903147 1.170025 -0.002314 20 6 0 2.041187 -0.776857 -0.552313 21 1 0 2.903429 -1.169734 -0.003288 22 1 0 2.118425 -1.169096 -1.574799 23 8 0 -1.735153 1.148820 -0.286092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422007 0.000000 3 C 2.316085 1.435833 0.000000 4 C 2.316037 2.371428 1.550232 0.000000 5 H 1.092781 2.046642 3.164436 3.164445 0.000000 6 H 1.094271 2.072751 2.884624 2.884495 1.812843 7 H 3.110139 2.035788 1.095440 2.213924 3.734618 8 H 3.110238 3.103468 2.213947 1.095442 3.734832 9 C 3.339300 2.500431 1.547891 2.529604 4.329973 10 H 3.876387 2.771854 2.175334 3.481717 4.753862 11 C 3.339078 3.490642 2.529588 1.547889 4.329832 12 H 3.876087 4.316950 3.481714 2.175350 4.753680 13 C 3.270091 2.989245 2.492977 2.878593 4.338929 14 H 3.800073 3.514723 3.335603 3.889435 4.787843 15 C 3.269959 3.464787 2.878518 2.493054 4.338841 16 H 3.799779 4.275749 3.889313 3.335654 4.787607 17 C 4.532889 4.247296 2.930618 2.485703 5.527455 18 H 4.976045 4.678339 3.309850 2.706947 5.862297 19 H 5.384685 5.193216 3.938756 3.447685 6.413020 20 C 4.532958 3.803718 2.485715 2.930513 5.527480 21 H 5.384924 4.646997 3.447725 3.938767 6.413193 22 H 4.975922 4.063205 2.706800 3.309456 5.862100 23 O 1.421972 2.297718 2.371391 1.435814 2.046582 6 7 8 9 10 6 H 0.000000 7 H 3.846443 0.000000 8 H 3.846400 2.387720 0.000000 9 C 3.445805 2.176527 3.301837 0.000000 10 H 3.959617 2.496654 4.197076 1.093300 0.000000 11 C 3.445401 3.301970 2.176484 2.582124 3.674879 12 H 3.959028 4.197217 2.496684 3.674883 4.767177 13 C 2.908720 3.445309 3.880709 1.513413 2.178400 14 H 3.209175 4.250049 4.921936 2.269769 2.486184 15 C 2.908455 3.880735 3.445337 2.395812 3.333755 16 H 3.208633 4.921911 4.250100 3.437415 4.299328 17 C 4.726655 3.331529 2.717759 2.537238 3.500563 18 H 5.362116 3.423329 2.476030 3.290361 4.192434 19 H 5.418022 4.394715 3.704727 3.285364 4.179140 20 C 4.726834 2.717940 3.331156 1.557030 2.201040 21 H 5.418452 3.704834 4.394388 2.180102 2.512367 22 H 5.362165 2.476058 3.422593 2.187525 2.534473 23 O 2.072780 3.103175 2.035722 3.490875 4.317163 11 12 13 14 15 11 C 0.000000 12 H 1.093302 0.000000 13 C 2.395798 3.333762 0.000000 14 H 3.437400 4.299336 1.086545 0.000000 15 C 1.513416 2.178423 1.335899 2.151332 0.000000 16 H 2.269773 2.486215 2.151342 2.580787 1.086545 17 C 1.557037 2.201014 2.872681 3.878153 2.485177 18 H 2.187560 2.534382 3.870372 4.907391 3.443032 19 H 2.180042 2.512340 3.284870 4.147906 2.768589 20 C 2.537264 3.500566 2.485229 3.321067 2.872776 21 H 3.285560 4.179320 2.768876 3.342076 3.285232 22 H 3.290218 4.192251 3.443048 4.247982 3.870364 23 O 2.500530 2.771916 3.465239 4.276340 2.989650 16 17 18 19 20 16 H 0.000000 17 C 3.321045 0.000000 18 H 4.247937 1.097851 0.000000 19 H 3.341834 1.095104 1.756672 0.000000 20 C 3.878296 1.554260 2.200313 2.199051 0.000000 21 H 4.148377 2.199058 2.925598 2.339759 1.095099 22 H 4.907432 2.200299 2.339416 2.925746 1.097859 23 O 3.515110 3.803760 4.063267 4.647022 4.247334 21 22 23 21 H 0.000000 22 H 1.756667 0.000000 23 O 5.193468 4.677987 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342345 -0.000015 0.301248 2 8 0 -1.736181 -1.148877 -0.277359 3 6 0 -0.439533 -0.775025 -0.767825 4 6 0 -0.439563 0.775207 -0.767620 5 1 0 -3.401480 -0.000091 0.032173 6 1 0 -2.195407 0.000012 1.385609 7 1 0 -0.360149 -1.193618 -1.777016 8 1 0 -0.359941 1.194102 -1.776670 9 6 0 0.730940 -1.291076 0.103754 10 1 0 0.710285 -2.383610 0.139067 11 6 0 0.730735 1.291048 0.104317 12 1 0 0.709968 2.383567 0.140072 13 6 0 0.633941 -0.668266 1.479661 14 1 0 0.573551 -1.290905 2.368060 15 6 0 0.633814 0.667633 1.479959 16 1 0 0.573213 1.289882 2.368617 17 6 0 2.038072 0.777351 -0.567509 18 1 0 2.108942 1.170249 -1.590195 19 1 0 2.903652 1.169967 -0.023564 20 6 0 2.038135 -0.776909 -0.567973 21 1 0 2.903885 -1.169792 -0.024500 22 1 0 2.108785 -1.169167 -1.590928 23 8 0 -1.736379 1.148841 -0.277491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0386874 1.1585219 1.0563395 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.0822100368 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000008 -0.003375 0.000010 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585321987 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0093 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 0.007284729 -0.000010225 -0.008454830 2 8 0.003090559 0.005487988 0.001105505 3 6 -0.005389200 -0.002377580 0.001563914 4 6 -0.005386864 0.002373147 0.001552469 5 1 -0.002195909 -0.000001394 0.002013686 6 1 -0.001949394 0.000002529 0.002698260 7 1 0.001210586 0.000419491 -0.000791046 8 1 0.001211047 -0.000423608 -0.000789604 9 6 0.000081685 -0.000360798 0.000960620 10 1 0.000084506 -0.000387889 -0.000023179 11 6 0.000084628 0.000363532 0.000960133 12 1 0.000081055 0.000386724 -0.000021348 13 6 -0.000079412 -0.003898290 -0.001362818 14 1 -0.000084722 0.001079796 0.000851840 15 6 -0.000092715 0.003898205 -0.001368522 16 1 -0.000078962 -0.001080915 0.000852487 17 6 0.000791803 0.001112673 -0.000677295 18 1 -0.000584257 -0.000274334 0.000052378 19 1 -0.000687401 -0.000234779 0.000194233 20 6 0.000785912 -0.001109831 -0.000690388 21 1 -0.000688568 0.000233066 0.000199747 22 1 -0.000583251 0.000275292 0.000056956 23 8 0.003094144 -0.005472801 0.001116804 ------------------------------------------------------------------- Cartesian Forces: Max 0.008454830 RMS 0.002258344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005093726 RMS 0.000920778 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.44D-03 DEPred=-4.19D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4582D-01 Trust test= 1.06D+00 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01317 0.01619 Eigenvalues --- 0.01863 0.01959 0.02912 0.03154 0.03703 Eigenvalues --- 0.04216 0.04487 0.04575 0.04863 0.04890 Eigenvalues --- 0.04933 0.05007 0.05465 0.06581 0.07017 Eigenvalues --- 0.07455 0.07570 0.07731 0.07739 0.08355 Eigenvalues --- 0.08367 0.08845 0.09290 0.09743 0.10086 Eigenvalues --- 0.11666 0.12084 0.12384 0.15457 0.16000 Eigenvalues --- 0.16867 0.18495 0.20616 0.23436 0.24219 Eigenvalues --- 0.25525 0.25734 0.27021 0.27415 0.28050 Eigenvalues --- 0.30106 0.31947 0.32909 0.32978 0.33017 Eigenvalues --- 0.33178 0.33192 0.33355 0.33379 0.33849 Eigenvalues --- 0.34398 0.34777 0.35902 0.36216 0.36247 Eigenvalues --- 0.38967 0.39039 0.51744 RFO step: Lambda=-5.21578151D-04 EMin= 3.65883842D-03 Quartic linear search produced a step of 0.16305. Iteration 1 RMS(Cart)= 0.00690823 RMS(Int)= 0.00007629 Iteration 2 RMS(Cart)= 0.00004583 RMS(Int)= 0.00006111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68720 -0.00398 -0.00554 -0.00973 -0.01522 2.67198 R2 2.06506 0.00162 -0.00166 0.00654 0.00487 2.06993 R3 2.06787 0.00242 -0.00146 0.00916 0.00770 2.07558 R4 2.68714 -0.00397 -0.00553 -0.00970 -0.01519 2.67195 R5 2.71333 -0.00509 -0.00254 -0.01325 -0.01580 2.69753 R6 2.92951 0.00008 -0.00262 0.00533 0.00271 2.93222 R7 2.07008 0.00067 -0.00328 0.00428 0.00100 2.07108 R8 2.92509 -0.00020 -0.00167 0.00048 -0.00117 2.92392 R9 2.07009 0.00066 -0.00329 0.00427 0.00099 2.07107 R10 2.92509 -0.00020 -0.00165 0.00047 -0.00116 2.92393 R11 2.71329 -0.00509 -0.00254 -0.01323 -0.01578 2.69752 R12 2.06604 0.00039 -0.00425 0.00387 -0.00038 2.06566 R13 2.85994 -0.00056 -0.00030 -0.00202 -0.00234 2.85760 R14 2.94236 -0.00004 0.00079 -0.00092 -0.00013 2.94223 R15 2.06604 0.00038 -0.00425 0.00387 -0.00038 2.06566 R16 2.85994 -0.00056 -0.00030 -0.00202 -0.00234 2.85760 R17 2.94237 -0.00004 0.00078 -0.00091 -0.00013 2.94224 R18 2.05327 0.00008 0.00258 -0.00125 0.00133 2.05460 R19 2.52448 0.00254 -0.00168 0.00604 0.00431 2.52879 R20 2.05327 0.00008 0.00258 -0.00125 0.00133 2.05460 R21 2.07464 -0.00019 -0.00150 0.00021 -0.00129 2.07334 R22 2.06945 -0.00052 -0.00290 -0.00011 -0.00301 2.06643 R23 2.93713 0.00116 0.00238 0.00258 0.00497 2.94210 R24 2.06944 -0.00052 -0.00288 -0.00012 -0.00300 2.06644 R25 2.07465 -0.00020 -0.00153 0.00021 -0.00132 2.07333 A1 1.88904 0.00060 0.00266 0.00624 0.00872 1.89777 A2 1.92409 0.00045 0.00144 0.00398 0.00533 1.92942 A3 1.88124 0.00036 0.00431 -0.00036 0.00388 1.88512 A4 1.95427 -0.00235 -0.01155 -0.01934 -0.03087 1.92340 A5 1.88900 0.00060 0.00268 0.00625 0.00875 1.89775 A6 1.92418 0.00044 0.00142 0.00395 0.00529 1.92946 A7 1.88976 0.00048 -0.00169 0.00314 0.00151 1.89127 A8 1.83414 -0.00063 0.00037 -0.00281 -0.00249 1.83165 A9 1.85526 0.00083 0.00682 0.00879 0.01576 1.87102 A10 1.98638 -0.00004 0.00609 -0.00703 -0.00095 1.98543 A11 1.96302 -0.00021 -0.00505 -0.00191 -0.00719 1.95583 A12 1.91063 0.00037 -0.00059 0.00235 0.00174 1.91237 A13 1.91405 -0.00034 -0.00678 0.00040 -0.00665 1.90740 A14 1.96305 -0.00021 -0.00507 -0.00192 -0.00721 1.95584 A15 1.91061 0.00037 -0.00059 0.00235 0.00175 1.91236 A16 1.83412 -0.00063 0.00038 -0.00280 -0.00248 1.83164 A17 1.91399 -0.00034 -0.00677 0.00041 -0.00662 1.90737 A18 1.85519 0.00083 0.00683 0.00883 0.01580 1.87099 A19 1.98653 -0.00004 0.00607 -0.00707 -0.00102 1.98551 A20 1.91459 0.00035 -0.00208 0.00393 0.00184 1.91642 A21 1.90313 -0.00009 0.00029 -0.00222 -0.00191 1.90122 A22 1.85649 -0.00080 0.00100 -0.00717 -0.00619 1.85031 A23 1.96131 0.00000 0.00045 0.00263 0.00306 1.96437 A24 1.93884 0.00019 -0.00177 0.00164 -0.00013 1.93870 A25 1.88613 0.00030 0.00225 0.00053 0.00277 1.88889 A26 1.91461 0.00035 -0.00207 0.00391 0.00182 1.91643 A27 1.90322 -0.00009 0.00030 -0.00226 -0.00194 1.90127 A28 1.85648 -0.00080 0.00099 -0.00715 -0.00618 1.85030 A29 1.96134 0.00000 0.00045 0.00262 0.00304 1.96438 A30 1.93879 0.00019 -0.00177 0.00167 -0.00010 1.93869 A31 1.88606 0.00030 0.00224 0.00056 0.00279 1.88884 A32 2.10724 0.00142 0.00493 0.00611 0.01104 2.11828 A33 1.99515 -0.00001 -0.00097 0.00272 0.00175 1.99691 A34 2.18078 -0.00141 -0.00396 -0.00883 -0.01279 2.16800 A35 1.99513 -0.00001 -0.00097 0.00274 0.00177 1.99691 A36 2.10725 0.00142 0.00493 0.00611 0.01104 2.11828 A37 2.18080 -0.00141 -0.00396 -0.00884 -0.01281 2.16800 A38 1.91566 -0.00018 -0.00170 -0.00211 -0.00382 1.91184 A39 1.90821 -0.00024 0.00029 -0.00356 -0.00326 1.90495 A40 1.90719 0.00016 -0.00178 0.00298 0.00119 1.90838 A41 1.85810 0.00032 0.00081 0.00537 0.00617 1.86427 A42 1.93649 -0.00004 0.00034 -0.00173 -0.00140 1.93509 A43 1.93760 -0.00001 0.00212 -0.00106 0.00105 1.93866 A44 1.90716 0.00016 -0.00178 0.00300 0.00121 1.90837 A45 1.90831 -0.00025 0.00027 -0.00361 -0.00333 1.90498 A46 1.91561 -0.00018 -0.00169 -0.00210 -0.00379 1.91182 A47 1.93762 -0.00002 0.00213 -0.00107 0.00105 1.93866 A48 1.93647 -0.00004 0.00034 -0.00171 -0.00138 1.93508 A49 1.85809 0.00032 0.00081 0.00538 0.00618 1.86427 A50 1.88976 0.00048 -0.00170 0.00314 0.00150 1.89125 D1 2.44721 0.00120 0.00358 0.01016 0.01386 2.46106 D2 -1.69315 -0.00104 -0.00808 -0.00721 -0.01535 -1.70849 D3 0.40781 -0.00002 -0.00301 -0.00029 -0.00328 0.40453 D4 -0.40805 0.00002 0.00302 0.00035 0.00335 -0.40469 D5 -2.44747 -0.00120 -0.00356 -0.01009 -0.01377 -2.46123 D6 1.69286 0.00104 0.00810 0.00730 0.01545 1.70831 D7 -0.24428 0.00011 0.00247 0.00024 0.00266 -0.24162 D8 -2.32866 0.00027 0.00487 -0.00038 0.00463 -2.32402 D9 1.84588 0.00014 0.00529 -0.00269 0.00262 1.84850 D10 -2.01120 -0.00052 -0.00589 -0.00783 -0.01367 -2.02487 D11 2.13965 -0.00021 0.00712 -0.00873 -0.00163 2.13802 D12 -0.00033 0.00000 0.00001 0.00009 0.00010 -0.00023 D13 -0.00025 0.00000 0.00000 0.00005 0.00005 -0.00020 D14 -2.13259 0.00031 0.01301 -0.00085 0.01209 -2.12050 D15 2.01061 0.00052 0.00590 0.00796 0.01382 2.02443 D16 2.13215 -0.00031 -0.01302 0.00094 -0.01201 2.12014 D17 -0.00019 0.00000 -0.00001 0.00004 0.00003 -0.00016 D18 -2.14017 0.00021 -0.00712 0.00885 0.00176 -2.13841 D19 1.05564 0.00055 -0.00295 0.00717 0.00419 1.05983 D20 -1.09907 0.00038 -0.00235 0.00280 0.00044 -1.09862 D21 -3.12916 0.00050 -0.00563 0.00709 0.00142 -3.12774 D22 3.10196 -0.00001 0.00083 0.00083 0.00164 3.10360 D23 0.94725 -0.00018 0.00144 -0.00353 -0.00211 0.94515 D24 -1.08284 -0.00006 -0.00185 0.00075 -0.00113 -1.08397 D25 -1.01978 -0.00025 -0.01096 0.00028 -0.01058 -1.03035 D26 3.10871 -0.00042 -0.01035 -0.00409 -0.01433 3.09438 D27 1.07861 -0.00030 -0.01364 0.00020 -0.01335 1.06526 D28 -3.10180 0.00001 -0.00081 -0.00085 -0.00163 -3.10343 D29 -0.94699 0.00018 -0.00141 0.00347 0.00207 -0.94493 D30 1.08306 0.00006 0.00186 -0.00080 0.00110 1.08416 D31 1.01995 0.00025 0.01098 -0.00029 0.01059 1.03053 D32 -3.10843 0.00042 0.01038 0.00403 0.01429 -3.09415 D33 -1.07838 0.00031 0.01365 -0.00024 0.01332 -1.06506 D34 -1.05543 -0.00055 0.00296 -0.00720 -0.00421 -1.05963 D35 1.09938 -0.00038 0.00236 -0.00289 -0.00051 1.09887 D36 3.12943 -0.00049 0.00564 -0.00715 -0.00147 3.12795 D37 0.24483 -0.00012 -0.00249 -0.00038 -0.00282 0.24201 D38 2.32920 -0.00027 -0.00490 0.00024 -0.00480 2.32440 D39 -1.84537 -0.00014 -0.00531 0.00256 -0.00276 -1.84813 D40 2.14697 0.00039 -0.00086 0.00195 0.00108 2.14805 D41 -0.99692 0.00041 -0.00125 0.00332 0.00206 -0.99486 D42 0.02032 0.00001 0.00128 -0.00323 -0.00194 0.01838 D43 -3.12358 0.00003 0.00088 -0.00186 -0.00095 -3.12453 D44 -2.12514 -0.00043 0.00165 -0.00739 -0.00574 -2.13088 D45 1.01415 -0.00042 0.00125 -0.00602 -0.00476 1.00939 D46 1.08076 -0.00008 0.00107 -0.00038 0.00073 1.08149 D47 -3.07848 -0.00015 0.00274 -0.00208 0.00069 -3.07780 D48 -1.04637 -0.00001 0.00291 0.00114 0.00407 -1.04230 D49 -3.11979 -0.00004 -0.00182 0.00092 -0.00088 -3.12067 D50 -0.99585 -0.00011 -0.00015 -0.00078 -0.00092 -0.99677 D51 1.03626 0.00003 0.00002 0.00244 0.00247 1.03873 D52 -0.96071 0.00028 -0.00086 0.00563 0.00477 -0.95594 D53 1.16323 0.00021 0.00081 0.00394 0.00473 1.16796 D54 -3.08784 0.00035 0.00099 0.00716 0.00811 -3.07973 D55 0.99691 -0.00041 0.00121 -0.00323 -0.00203 0.99489 D56 -2.14691 -0.00040 0.00082 -0.00199 -0.00117 -2.14808 D57 3.12367 -0.00003 -0.00091 0.00188 0.00094 3.12462 D58 -0.02015 -0.00002 -0.00130 0.00312 0.00180 -0.01835 D59 -1.01415 0.00042 -0.00129 0.00609 0.00479 -1.00935 D60 2.12521 0.00043 -0.00168 0.00733 0.00565 2.13086 D61 1.04662 0.00001 -0.00291 -0.00121 -0.00414 1.04248 D62 3.07872 0.00015 -0.00274 0.00201 -0.00074 3.07798 D63 -1.08059 0.00008 -0.00106 0.00036 -0.00074 -1.08133 D64 -1.03599 -0.00003 -0.00003 -0.00251 -0.00254 -1.03854 D65 0.99610 0.00011 0.00014 0.00072 0.00085 0.99696 D66 3.11998 0.00004 0.00182 -0.00094 0.00085 3.12083 D67 3.08815 -0.00035 -0.00098 -0.00725 -0.00821 3.07995 D68 -1.16293 -0.00021 -0.00081 -0.00402 -0.00481 -1.16774 D69 0.96094 -0.00028 0.00087 -0.00568 -0.00481 0.95613 D70 -0.00003 0.00000 0.00003 -0.00005 -0.00002 -0.00005 D71 -3.13928 -0.00002 0.00043 -0.00137 -0.00095 -3.14023 D72 3.13915 0.00002 -0.00039 0.00141 0.00103 3.14017 D73 -0.00010 0.00000 0.00002 0.00009 0.00011 0.00000 D74 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D75 -2.10630 0.00021 -0.00054 0.00323 0.00271 -2.10360 D76 2.11436 -0.00015 -0.00309 -0.00171 -0.00480 2.10956 D77 -2.11476 0.00015 0.00310 0.00179 0.00489 -2.10987 D78 2.06228 0.00036 0.00257 0.00500 0.00758 2.06986 D79 -0.00025 0.00000 0.00001 0.00006 0.00007 -0.00017 D80 2.10588 -0.00021 0.00055 -0.00313 -0.00259 2.10328 D81 -0.00027 0.00000 0.00001 0.00008 0.00009 -0.00018 D82 -2.06280 -0.00036 -0.00254 -0.00486 -0.00741 -2.07021 Item Value Threshold Converged? Maximum Force 0.005094 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.029431 0.001800 NO RMS Displacement 0.006919 0.001200 NO Predicted change in Energy=-3.578216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333260 -0.000080 0.281352 2 8 0 -1.726474 -1.143995 -0.286567 3 6 0 -0.433516 -0.775720 -0.766472 4 6 0 -0.433577 0.775945 -0.766224 5 1 0 -3.397152 -0.000154 0.020691 6 1 0 -2.210144 -0.000120 1.372778 7 1 0 -0.333686 -1.187189 -1.777352 8 1 0 -0.333579 1.187753 -1.776944 9 6 0 0.728890 -1.294109 0.113381 10 1 0 0.709081 -2.386505 0.147176 11 6 0 0.728657 1.294129 0.113979 12 1 0 0.708673 2.386507 0.148270 13 6 0 0.621357 -0.669407 1.486282 14 1 0 0.552488 -1.281012 2.382556 15 6 0 0.621199 0.668771 1.486589 16 1 0 0.552188 1.279951 2.383144 17 6 0 2.036790 0.778719 -0.554821 18 1 0 2.104794 1.169936 -1.577611 19 1 0 2.898198 1.171846 -0.007839 20 6 0 2.036871 -0.778171 -0.555287 21 1 0 2.898418 -1.171544 -0.008692 22 1 0 2.104737 -1.168759 -1.578321 23 8 0 -1.726674 1.143950 -0.286506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413953 0.000000 3 C 2.304035 1.427471 0.000000 4 C 2.304002 2.363858 1.551666 0.000000 5 H 1.095359 2.047913 3.162952 3.162964 0.000000 6 H 1.098348 2.072634 2.886928 2.886832 1.799202 7 H 3.105766 2.040628 1.095970 2.210487 3.745241 8 H 3.105842 3.098134 2.210491 1.095965 3.745410 9 C 3.328586 2.492249 1.547274 2.531829 4.325174 10 H 3.868962 2.768373 2.175985 3.484403 4.750981 11 C 3.328412 3.483181 2.531820 1.547275 4.325063 12 H 3.868703 4.310855 3.484398 2.175993 4.750813 13 C 3.260308 2.980023 2.489771 2.876754 4.329465 14 H 3.792543 3.512358 3.338248 3.888215 4.776888 15 C 3.260181 3.455687 2.876676 2.489821 4.329371 16 H 3.792336 4.265579 3.888120 3.338304 4.776728 17 C 4.516973 4.234495 2.926345 2.479398 5.519563 18 H 4.951868 4.658292 3.299476 2.693864 5.847656 19 H 5.368910 5.179614 3.933047 3.439856 6.403579 20 C 4.517016 3.790621 2.479399 2.926241 5.519571 21 H 5.369069 4.633314 3.439868 3.933034 6.403687 22 H 4.951769 4.043194 2.693754 3.299154 5.847500 23 O 1.413935 2.287945 2.363843 1.427465 2.047886 6 7 8 9 10 6 H 0.000000 7 H 3.854030 0.000000 8 H 3.853996 2.374942 0.000000 9 C 3.449407 2.171491 3.295726 0.000000 10 H 3.964695 2.495903 4.191026 1.093099 0.000000 11 C 3.449087 3.295852 2.171463 2.588238 3.680836 12 H 3.964202 4.191161 2.495946 3.680837 4.773012 13 C 2.911739 3.439696 3.874221 1.512175 2.179295 14 H 3.208188 4.254285 4.917454 2.276059 2.498712 15 C 2.911506 3.874236 3.439708 2.397957 3.337135 16 H 3.207787 4.917446 4.254340 3.436398 4.297333 17 C 4.728496 3.313387 2.698063 2.540416 3.503464 18 H 5.356539 3.397369 2.446572 3.289997 4.191799 19 H 5.419849 4.375077 3.684341 3.286567 4.180685 20 C 4.728630 2.698200 3.313056 1.556960 2.200732 21 H 5.420157 3.684413 4.374791 2.176413 2.508710 22 H 5.356576 2.446602 3.396761 2.184153 2.531423 23 O 2.072646 3.097942 2.040597 3.483365 4.311043 11 12 13 14 15 11 C 0.000000 12 H 1.093099 0.000000 13 C 2.397957 3.337141 0.000000 14 H 3.436397 4.297339 1.087249 0.000000 15 C 1.512177 2.179304 1.338178 2.146889 0.000000 16 H 2.276060 2.498723 2.146891 2.560963 1.087250 17 C 1.556969 2.200730 2.875173 3.882502 2.486633 18 H 2.184182 2.531375 3.869264 4.909146 3.441154 19 H 2.176396 2.508742 3.287342 4.151248 2.769680 20 C 2.540426 3.503468 2.486668 3.329739 2.875244 21 H 3.286708 4.180830 2.769855 3.351632 3.287606 22 H 3.289877 4.191661 3.441157 4.255658 3.869248 23 O 2.492306 2.768374 3.456050 4.266018 2.980296 16 17 18 19 20 16 H 0.000000 17 C 3.329701 0.000000 18 H 4.255616 1.097167 0.000000 19 H 3.351455 1.093509 1.758885 0.000000 20 C 3.882593 1.556890 2.201109 2.200943 0.000000 21 H 4.151566 2.200951 2.928117 2.343390 1.093513 22 H 4.909154 2.201100 2.338695 2.928212 1.097162 23 O 3.512654 3.790652 4.043238 4.633343 4.234509 21 22 23 21 H 0.000000 22 H 1.758883 0.000000 23 O 5.179784 4.658016 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332472 -0.000012 0.292537 2 8 0 -1.728969 -1.143980 -0.278764 3 6 0 -0.438765 -0.775770 -0.766072 4 6 0 -0.438786 0.775896 -0.765927 5 1 0 -3.397835 -0.000076 0.037958 6 1 0 -2.203122 0.000017 1.383241 7 1 0 -0.344722 -1.187307 -1.777479 8 1 0 -0.344553 1.187635 -1.777228 9 6 0 0.728636 -1.294130 0.107159 10 1 0 0.708993 -2.386524 0.141139 11 6 0 0.728471 1.294107 0.107588 12 1 0 0.708711 2.386488 0.141921 13 6 0 0.628963 -0.669335 1.480611 14 1 0 0.565201 -1.280880 2.377304 15 6 0 0.628841 0.668843 1.480831 16 1 0 0.564969 1.280083 2.377725 17 6 0 2.032749 0.778621 -0.568640 18 1 0 2.094918 1.169769 -1.591828 19 1 0 2.897278 1.171762 -0.026615 20 6 0 2.032789 -0.778269 -0.569004 21 1 0 2.897434 -1.171628 -0.027315 22 1 0 2.094799 -1.168926 -1.592384 23 8 0 -1.729111 1.143965 -0.278853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387070 1.1645123 1.0617739 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1727644461 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000543 0.000005 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585693593 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308369 -0.000005537 -0.000704371 2 8 0.001021077 0.000955565 -0.000214348 3 6 -0.001272479 -0.001182634 0.000465205 4 6 -0.001271195 0.001179671 0.000463968 5 1 -0.000703743 0.000000020 -0.000090612 6 1 -0.000089033 0.000000689 0.000730199 7 1 -0.000157946 -0.000165810 -0.000566378 8 1 -0.000158929 0.000166031 -0.000568325 9 6 0.000334148 0.000611080 0.000749556 10 1 -0.000008618 -0.000510276 0.000031445 11 6 0.000337644 -0.000611066 0.000748938 12 1 -0.000009891 0.000510006 0.000031942 13 6 0.000214345 -0.001045386 -0.000205252 14 1 -0.000019584 0.000415321 -0.000191528 15 6 0.000214107 0.001045563 -0.000205195 16 1 -0.000018656 -0.000415384 -0.000191761 17 6 -0.000019146 -0.000279726 -0.000021040 18 1 -0.000007238 -0.000056827 -0.000184788 19 1 0.000461850 -0.000077890 0.000169638 20 6 -0.000016527 0.000281269 -0.000017123 21 1 0.000459469 0.000079015 0.000168963 22 1 -0.000006265 0.000055755 -0.000187861 23 8 0.001024977 -0.000949450 -0.000211271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272479 RMS 0.000524309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925633 RMS 0.000261974 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.72D-04 DEPred=-3.58D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.44D-02 DXNew= 8.4853D-01 2.5311D-01 Trust test= 1.04D+00 RLast= 8.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01288 0.01620 Eigenvalues --- 0.01843 0.01963 0.02915 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04621 0.04846 0.04891 Eigenvalues --- 0.04941 0.05014 0.05504 0.06540 0.06946 Eigenvalues --- 0.07473 0.07567 0.07737 0.07802 0.08336 Eigenvalues --- 0.08386 0.08839 0.09053 0.09869 0.10126 Eigenvalues --- 0.11742 0.12149 0.12377 0.14921 0.16000 Eigenvalues --- 0.16843 0.18517 0.20558 0.23429 0.24223 Eigenvalues --- 0.25536 0.25567 0.27310 0.27657 0.28065 Eigenvalues --- 0.30074 0.32639 0.32909 0.33017 0.33094 Eigenvalues --- 0.33176 0.33192 0.33354 0.33378 0.33851 Eigenvalues --- 0.34055 0.35474 0.35888 0.36216 0.36482 Eigenvalues --- 0.37827 0.39044 0.51479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.33700304D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05498 -0.05498 Iteration 1 RMS(Cart)= 0.00601190 RMS(Int)= 0.00002439 Iteration 2 RMS(Cart)= 0.00002933 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67198 -0.00003 -0.00084 -0.00063 -0.00147 2.67052 R2 2.06993 0.00071 0.00027 0.00216 0.00243 2.07236 R3 2.07558 0.00070 0.00042 0.00220 0.00262 2.07820 R4 2.67195 -0.00003 -0.00083 -0.00062 -0.00145 2.67050 R5 2.69753 -0.00069 -0.00087 -0.00226 -0.00313 2.69440 R6 2.93222 0.00068 0.00015 0.00275 0.00290 2.93512 R7 2.07108 0.00057 0.00006 0.00163 0.00168 2.07277 R8 2.92392 0.00093 -0.00006 0.00351 0.00345 2.92737 R9 2.07107 0.00058 0.00005 0.00163 0.00169 2.07276 R10 2.92393 0.00093 -0.00006 0.00351 0.00345 2.92738 R11 2.69752 -0.00069 -0.00087 -0.00226 -0.00313 2.69439 R12 2.06566 0.00051 -0.00002 0.00135 0.00133 2.06699 R13 2.85760 -0.00047 -0.00013 -0.00166 -0.00179 2.85581 R14 2.94223 0.00044 -0.00001 0.00161 0.00160 2.94383 R15 2.06566 0.00051 -0.00002 0.00135 0.00133 2.06699 R16 2.85760 -0.00047 -0.00013 -0.00166 -0.00179 2.85581 R17 2.94224 0.00043 -0.00001 0.00160 0.00159 2.94384 R18 2.05460 -0.00039 0.00007 -0.00094 -0.00087 2.05374 R19 2.52879 0.00038 0.00024 0.00066 0.00089 2.52968 R20 2.05460 -0.00039 0.00007 -0.00094 -0.00087 2.05374 R21 2.07334 0.00014 -0.00007 0.00033 0.00026 2.07361 R22 2.06643 0.00043 -0.00017 0.00112 0.00095 2.06738 R23 2.94210 -0.00024 0.00027 -0.00098 -0.00070 2.94140 R24 2.06644 0.00043 -0.00016 0.00111 0.00095 2.06739 R25 2.07333 0.00015 -0.00007 0.00034 0.00027 2.07360 A1 1.89777 0.00027 0.00048 0.00160 0.00208 1.89984 A2 1.92942 0.00011 0.00029 0.00007 0.00037 1.92979 A3 1.88512 -0.00064 0.00021 -0.00107 -0.00088 1.88424 A4 1.92340 -0.00013 -0.00170 -0.00217 -0.00386 1.91954 A5 1.89775 0.00027 0.00048 0.00159 0.00207 1.89983 A6 1.92946 0.00011 0.00029 0.00006 0.00036 1.92982 A7 1.89127 0.00064 0.00008 0.00438 0.00443 1.89570 A8 1.83165 -0.00026 -0.00014 -0.00082 -0.00097 1.83068 A9 1.87102 -0.00015 0.00087 -0.00132 -0.00045 1.87057 A10 1.98543 0.00049 -0.00005 0.00381 0.00376 1.98920 A11 1.95583 0.00008 -0.00040 -0.00101 -0.00140 1.95442 A12 1.91237 -0.00017 0.00010 -0.00088 -0.00078 1.91159 A13 1.90740 0.00001 -0.00037 0.00019 -0.00018 1.90722 A14 1.95584 0.00008 -0.00040 -0.00101 -0.00141 1.95443 A15 1.91236 -0.00017 0.00010 -0.00087 -0.00077 1.91159 A16 1.83164 -0.00026 -0.00014 -0.00082 -0.00096 1.83067 A17 1.90737 0.00001 -0.00036 0.00020 -0.00017 1.90719 A18 1.87099 -0.00014 0.00087 -0.00132 -0.00045 1.87055 A19 1.98551 0.00049 -0.00006 0.00379 0.00374 1.98925 A20 1.91642 -0.00011 0.00010 -0.00026 -0.00016 1.91626 A21 1.90122 0.00013 -0.00011 0.00065 0.00055 1.90177 A22 1.85031 0.00011 -0.00034 0.00088 0.00053 1.85084 A23 1.96437 0.00001 0.00017 -0.00023 -0.00006 1.96431 A24 1.93870 0.00006 -0.00001 -0.00015 -0.00015 1.93855 A25 1.88889 -0.00020 0.00015 -0.00082 -0.00066 1.88823 A26 1.91643 -0.00011 0.00010 -0.00027 -0.00017 1.91626 A27 1.90127 0.00013 -0.00011 0.00064 0.00053 1.90181 A28 1.85030 0.00011 -0.00034 0.00088 0.00053 1.85083 A29 1.96438 0.00001 0.00017 -0.00023 -0.00007 1.96432 A30 1.93869 0.00006 -0.00001 -0.00014 -0.00014 1.93855 A31 1.88884 -0.00020 0.00015 -0.00080 -0.00065 1.88819 A32 2.11828 0.00021 0.00061 0.00197 0.00258 2.12086 A33 1.99691 0.00007 0.00010 0.00019 0.00029 1.99719 A34 2.16800 -0.00028 -0.00070 -0.00216 -0.00286 2.16513 A35 1.99691 0.00008 0.00010 0.00019 0.00029 1.99720 A36 2.11828 0.00021 0.00061 0.00197 0.00257 2.12086 A37 2.16800 -0.00028 -0.00070 -0.00216 -0.00286 2.16513 A38 1.91184 0.00000 -0.00021 0.00024 0.00003 1.91188 A39 1.90495 0.00015 -0.00018 0.00195 0.00177 1.90672 A40 1.90838 0.00006 0.00007 0.00003 0.00010 1.90847 A41 1.86427 0.00004 0.00034 0.00072 0.00105 1.86533 A42 1.93509 -0.00003 -0.00008 -0.00101 -0.00109 1.93400 A43 1.93866 -0.00022 0.00006 -0.00186 -0.00180 1.93685 A44 1.90837 0.00006 0.00007 0.00004 0.00010 1.90848 A45 1.90498 0.00015 -0.00018 0.00194 0.00176 1.90674 A46 1.91182 0.00000 -0.00021 0.00025 0.00004 1.91186 A47 1.93866 -0.00022 0.00006 -0.00186 -0.00180 1.93686 A48 1.93508 -0.00003 -0.00008 -0.00101 -0.00109 1.93400 A49 1.86427 0.00004 0.00034 0.00072 0.00105 1.86533 A50 1.89125 0.00064 0.00008 0.00438 0.00444 1.89569 D1 2.46106 -0.00016 0.00076 -0.01075 -0.00999 2.45108 D2 -1.70849 -0.00007 -0.00084 -0.01236 -0.01320 -1.72169 D3 0.40453 -0.00028 -0.00018 -0.01292 -0.01310 0.39143 D4 -0.40469 0.00028 0.00018 0.01297 0.01315 -0.39154 D5 -2.46123 0.00016 -0.00076 0.01080 0.01004 -2.45119 D6 1.70831 0.00007 0.00085 0.01242 0.01326 1.72157 D7 -0.24162 0.00007 0.00015 0.00727 0.00742 -0.23420 D8 -2.32402 0.00018 0.00025 0.00948 0.00974 -2.31428 D9 1.84850 -0.00003 0.00014 0.00778 0.00793 1.85643 D10 -2.02487 0.00029 -0.00075 0.00261 0.00186 -2.02300 D11 2.13802 0.00034 -0.00009 0.00364 0.00355 2.14157 D12 -0.00023 0.00000 0.00001 0.00008 0.00008 -0.00015 D13 -0.00020 0.00000 0.00000 0.00007 0.00007 -0.00012 D14 -2.12050 0.00006 0.00066 0.00109 0.00176 -2.11874 D15 2.02443 -0.00029 0.00076 -0.00247 -0.00171 2.02273 D16 2.12014 -0.00005 -0.00066 -0.00097 -0.00163 2.11851 D17 -0.00016 0.00000 0.00000 0.00005 0.00006 -0.00010 D18 -2.13841 -0.00034 0.00010 -0.00351 -0.00341 -2.14182 D19 1.05983 0.00010 0.00023 -0.00090 -0.00066 1.05917 D20 -1.09862 0.00007 0.00002 -0.00088 -0.00085 -1.09947 D21 -3.12774 0.00018 0.00008 -0.00070 -0.00062 -3.12836 D22 3.10360 -0.00004 0.00009 -0.00015 -0.00006 3.10354 D23 0.94515 -0.00007 -0.00012 -0.00012 -0.00024 0.94491 D24 -1.08397 0.00004 -0.00006 0.00005 -0.00002 -1.08399 D25 -1.03035 -0.00004 -0.00058 -0.00185 -0.00243 -1.03278 D26 3.09438 -0.00007 -0.00079 -0.00183 -0.00261 3.09177 D27 1.06526 0.00004 -0.00073 -0.00166 -0.00239 1.06287 D28 -3.10343 0.00004 -0.00009 0.00009 0.00001 -3.10342 D29 -0.94493 0.00007 0.00011 0.00006 0.00017 -0.94476 D30 1.08416 -0.00004 0.00006 -0.00011 -0.00005 1.08411 D31 1.03053 0.00004 0.00058 0.00179 0.00237 1.03290 D32 -3.09415 0.00007 0.00079 0.00175 0.00253 -3.09161 D33 -1.06506 -0.00004 0.00073 0.00159 0.00232 -1.06275 D34 -1.05963 -0.00010 -0.00023 0.00084 0.00061 -1.05903 D35 1.09887 -0.00007 -0.00003 0.00080 0.00077 1.09964 D36 3.12795 -0.00018 -0.00008 0.00064 0.00055 3.12851 D37 0.24201 -0.00007 -0.00016 -0.00739 -0.00756 0.23445 D38 2.32440 -0.00018 -0.00026 -0.00960 -0.00987 2.31453 D39 -1.84813 0.00003 -0.00015 -0.00790 -0.00806 -1.85619 D40 2.14805 -0.00007 0.00006 -0.00220 -0.00214 2.14591 D41 -0.99486 -0.00007 0.00011 -0.00054 -0.00042 -0.99528 D42 0.01838 -0.00003 -0.00011 -0.00218 -0.00228 0.01610 D43 -3.12453 -0.00003 -0.00005 -0.00052 -0.00057 -3.12510 D44 -2.13088 0.00002 -0.00032 -0.00126 -0.00158 -2.13246 D45 1.00939 0.00002 -0.00026 0.00040 0.00014 1.00953 D46 1.08149 0.00011 0.00004 0.00050 0.00054 1.08203 D47 -3.07780 -0.00003 0.00004 -0.00055 -0.00051 -3.07831 D48 -1.04230 0.00011 0.00022 0.00156 0.00179 -1.04051 D49 -3.12067 0.00008 -0.00005 0.00063 0.00059 -3.12009 D50 -0.99677 -0.00006 -0.00005 -0.00041 -0.00047 -0.99724 D51 1.03873 0.00008 0.00014 0.00170 0.00183 1.04056 D52 -0.95594 0.00000 0.00026 -0.00031 -0.00005 -0.95599 D53 1.16796 -0.00013 0.00026 -0.00136 -0.00110 1.16686 D54 -3.07973 0.00001 0.00045 0.00076 0.00120 -3.07853 D55 0.99489 0.00007 -0.00011 0.00049 0.00038 0.99526 D56 -2.14808 0.00007 -0.00006 0.00219 0.00212 -2.14596 D57 3.12462 0.00003 0.00005 0.00045 0.00050 3.12511 D58 -0.01835 0.00003 0.00010 0.00215 0.00225 -0.01610 D59 -1.00935 -0.00002 0.00026 -0.00045 -0.00019 -1.00954 D60 2.13086 -0.00002 0.00031 0.00125 0.00156 2.13242 D61 1.04248 -0.00011 -0.00023 -0.00163 -0.00186 1.04062 D62 3.07798 0.00003 -0.00004 0.00048 0.00044 3.07842 D63 -1.08133 -0.00011 -0.00004 -0.00056 -0.00060 -1.08193 D64 -1.03854 -0.00008 -0.00014 -0.00176 -0.00191 -1.04044 D65 0.99696 0.00006 0.00005 0.00035 0.00040 0.99735 D66 3.12083 -0.00008 0.00005 -0.00069 -0.00065 3.12018 D67 3.07995 -0.00001 -0.00045 -0.00083 -0.00128 3.07866 D68 -1.16774 0.00013 -0.00026 0.00128 0.00102 -1.16673 D69 0.95613 0.00000 -0.00026 0.00024 -0.00003 0.95611 D70 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D71 -3.14023 0.00000 -0.00005 -0.00172 -0.00176 3.14120 D72 3.14017 0.00000 0.00006 0.00176 0.00181 -3.14120 D73 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D74 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00008 D75 -2.10360 -0.00009 0.00015 -0.00121 -0.00106 -2.10466 D76 2.10956 0.00001 -0.00026 -0.00025 -0.00052 2.10904 D77 -2.10987 -0.00001 0.00027 0.00037 0.00064 -2.10923 D78 2.06986 -0.00011 0.00042 -0.00089 -0.00047 2.06938 D79 -0.00017 0.00000 0.00000 0.00006 0.00007 -0.00011 D80 2.10328 0.00009 -0.00014 0.00133 0.00118 2.10447 D81 -0.00018 0.00000 0.00001 0.00006 0.00007 -0.00011 D82 -2.07021 0.00011 -0.00041 0.00102 0.00061 -2.06960 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.046341 0.001800 NO RMS Displacement 0.006011 0.001200 NO Predicted change in Energy=-3.210992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342063 -0.000113 0.275663 2 8 0 -1.727224 -1.143001 -0.283666 3 6 0 -0.435084 -0.776472 -0.762182 4 6 0 -0.435150 0.776728 -0.761899 5 1 0 -3.404363 -0.000155 0.003363 6 1 0 -2.234666 -0.000224 1.370143 7 1 0 -0.336182 -1.186824 -1.774573 8 1 0 -0.336158 1.187466 -1.774122 9 6 0 0.731444 -1.294345 0.115728 10 1 0 0.712228 -2.387441 0.150036 11 6 0 0.731248 1.294378 0.116318 12 1 0 0.711868 2.387456 0.151119 13 6 0 0.628241 -0.669629 1.487914 14 1 0 0.560420 -1.278398 2.385642 15 6 0 0.628132 0.669019 1.488218 16 1 0 0.560222 1.277369 2.386224 17 6 0 2.038334 0.778527 -0.556144 18 1 0 2.103162 1.168648 -1.579707 19 1 0 2.902743 1.170016 -0.011721 20 6 0 2.038416 -0.777992 -0.556561 21 1 0 2.902926 -1.169683 -0.012442 22 1 0 2.103178 -1.167550 -1.580341 23 8 0 -1.727394 1.142962 -0.283448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413177 0.000000 3 C 2.305737 1.425814 0.000000 4 C 2.305717 2.362947 1.553200 0.000000 5 H 1.096645 2.049702 3.163123 3.163131 0.000000 6 H 1.099736 2.073287 2.896181 2.896121 1.798966 7 H 3.104079 2.039540 1.096862 2.211524 3.739382 8 H 3.104129 3.096384 2.211529 1.096859 3.739489 9 C 3.338721 2.495490 1.549099 2.533874 4.335026 10 H 3.878635 2.772662 2.178001 3.487130 4.760985 11 C 3.338613 3.484951 2.533873 1.549100 4.334957 12 H 3.878465 4.313042 3.487127 2.178003 4.760869 13 C 3.277272 2.985095 2.490986 2.878265 4.349021 14 H 3.809256 3.518076 3.339425 3.888666 4.798820 15 C 3.277207 3.459869 2.878224 2.491024 4.348978 16 H 3.809158 4.268362 3.888619 3.339474 4.798753 17 C 4.526152 4.236264 2.928868 2.482028 5.526513 18 H 4.956655 4.657821 3.300687 2.695449 5.848508 19 H 5.381429 5.182720 3.936127 3.443686 6.414757 20 C 4.526177 3.793118 2.482032 2.928796 5.526517 21 H 5.381524 4.638163 3.443695 3.936109 6.414822 22 H 4.956594 4.044001 2.695385 3.300481 5.848413 23 O 1.413168 2.285963 2.362938 1.425810 2.049683 6 7 8 9 10 6 H 0.000000 7 H 3.860246 0.000000 8 H 3.860226 2.374290 0.000000 9 C 3.470751 2.173620 3.297073 0.000000 10 H 3.983924 2.498953 4.193025 1.093804 0.000000 11 C 3.470550 3.297156 2.173602 2.588723 3.682023 12 H 3.983604 4.193111 2.498977 3.682023 4.774898 13 C 2.942484 3.441137 3.875532 1.511229 2.178956 14 H 3.236893 4.256721 4.918127 2.276403 2.500192 15 C 2.942353 3.875546 3.441149 2.397749 3.337627 16 H 3.236675 4.918132 4.256766 3.434848 4.295868 17 C 4.751375 3.314438 2.699798 2.540900 3.504369 18 H 5.374443 3.396560 2.447128 3.289749 4.191954 19 H 5.447199 4.376411 3.687389 3.286922 4.180911 20 C 4.751456 2.699891 3.314224 1.557809 2.201904 21 H 5.447387 3.687441 4.376223 2.178830 2.511671 22 H 5.374467 2.447156 3.396176 2.185036 2.533195 23 O 2.073297 3.096260 2.039516 3.485067 4.313167 11 12 13 14 15 11 C 0.000000 12 H 1.093804 0.000000 13 C 2.397751 3.337632 0.000000 14 H 3.434850 4.295872 1.086791 0.000000 15 C 1.511230 2.178961 1.338649 2.145318 0.000000 16 H 2.276404 2.500197 2.145318 2.555767 1.086792 17 C 1.557813 2.201905 2.874664 3.881917 2.485976 18 H 2.185054 2.533171 3.868457 4.908369 3.440568 19 H 2.178819 2.511695 3.287332 4.150729 2.770319 20 C 2.540900 3.504369 2.486003 3.330381 2.874693 21 H 3.286999 4.180996 2.770435 3.354096 3.287475 22 H 3.289671 4.191869 3.440574 4.256925 3.868437 23 O 2.495528 2.772654 3.460091 4.268621 2.985285 16 17 18 19 20 16 H 0.000000 17 C 3.330344 0.000000 18 H 4.256888 1.097305 0.000000 19 H 3.353963 1.094013 1.760089 0.000000 20 C 3.881952 1.556519 2.200097 2.199692 0.000000 21 H 4.150895 2.199695 2.926386 2.339699 1.094013 22 H 4.908359 2.200092 2.336199 2.926447 1.097304 23 O 3.518295 3.793136 4.044021 4.638182 4.236269 21 22 23 21 H 0.000000 22 H 1.760088 0.000000 23 O 5.182821 4.657647 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341457 -0.000005 0.288709 2 8 0 -1.730545 -1.142981 -0.274726 3 6 0 -0.441733 -0.776557 -0.762213 4 6 0 -0.441740 0.776643 -0.762111 5 1 0 -3.405616 -0.000038 0.023764 6 1 0 -2.226492 0.000008 1.382419 7 1 0 -0.349851 -1.187031 -1.775216 8 1 0 -0.349737 1.187259 -1.775043 9 6 0 0.730821 -1.294371 0.107668 10 1 0 0.711803 -2.387463 0.142235 11 6 0 0.730725 1.294352 0.107955 12 1 0 0.711627 2.387435 0.142761 13 6 0 0.637137 -0.669491 1.480461 14 1 0 0.575506 -1.278152 2.378709 15 6 0 0.637079 0.669157 1.480609 16 1 0 0.575406 1.277615 2.378992 17 6 0 2.033109 0.778373 -0.573473 18 1 0 2.090869 1.168371 -1.597506 19 1 0 2.901278 1.169892 -0.035088 20 6 0 2.033130 -0.778146 -0.573707 21 1 0 2.901369 -1.169807 -0.035536 22 1 0 2.090794 -1.167827 -1.597865 23 8 0 -1.730629 1.142982 -0.274775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0398174 1.1612451 1.0589737 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8106545242 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000847 0.000007 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585725475 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252252 -0.000002451 0.000345355 2 8 0.000492319 -0.000190791 0.000145283 3 6 -0.000252713 -0.000279640 -0.000229244 4 6 -0.000252547 0.000278795 -0.000229851 5 1 0.000073333 -0.000000242 -0.000249559 6 1 0.000131313 0.000000568 0.000066077 7 1 -0.000012915 -0.000035349 -0.000057789 8 1 -0.000013079 0.000035035 -0.000058855 9 6 0.000096531 0.000012506 0.000340595 10 1 0.000007379 -0.000079664 -0.000033293 11 6 0.000099317 -0.000012612 0.000340267 12 1 0.000007198 0.000079778 -0.000033107 13 6 -0.000128529 -0.000129110 -0.000081411 14 1 0.000021695 0.000026176 -0.000074192 15 6 -0.000131480 0.000129342 -0.000081164 16 1 0.000021260 -0.000026148 -0.000074322 17 6 -0.000246537 -0.000129563 -0.000078452 18 1 0.000027778 0.000038816 -0.000039246 19 1 0.000017926 0.000063475 0.000026189 20 6 -0.000245830 0.000130278 -0.000077969 21 1 0.000017073 -0.000063320 0.000026418 22 1 0.000028374 -0.000039211 -0.000040051 23 8 0.000494384 0.000193332 0.000148321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494384 RMS 0.000162386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368997 RMS 0.000086686 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.19D-05 DEPred=-3.21D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 8.4853D-01 1.2379D-01 Trust test= 9.93D-01 RLast= 4.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01097 0.01169 0.01620 Eigenvalues --- 0.01839 0.01966 0.03043 0.03160 0.03712 Eigenvalues --- 0.04257 0.04480 0.04603 0.04838 0.04886 Eigenvalues --- 0.04944 0.05013 0.05617 0.06533 0.06872 Eigenvalues --- 0.07475 0.07563 0.07735 0.07795 0.08258 Eigenvalues --- 0.08373 0.08864 0.09659 0.10128 0.10199 Eigenvalues --- 0.11744 0.12147 0.12413 0.14969 0.16000 Eigenvalues --- 0.16866 0.18518 0.21654 0.23550 0.24234 Eigenvalues --- 0.25307 0.25537 0.27298 0.28067 0.28556 Eigenvalues --- 0.29918 0.32589 0.32909 0.33017 0.33089 Eigenvalues --- 0.33184 0.33193 0.33347 0.33378 0.33790 Eigenvalues --- 0.33911 0.34902 0.35907 0.36216 0.36253 Eigenvalues --- 0.37218 0.39070 0.51297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83932360D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95348 0.06334 -0.01682 Iteration 1 RMS(Cart)= 0.00113806 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67052 0.00022 -0.00019 0.00044 0.00025 2.67077 R2 2.07236 0.00000 -0.00003 0.00024 0.00021 2.07256 R3 2.07820 0.00006 0.00001 0.00038 0.00039 2.07859 R4 2.67050 0.00022 -0.00019 0.00045 0.00026 2.67076 R5 2.69440 -0.00037 -0.00012 -0.00106 -0.00118 2.69322 R6 2.93512 0.00025 -0.00009 0.00178 0.00169 2.93681 R7 2.07277 0.00007 -0.00006 0.00037 0.00031 2.07308 R8 2.92737 -0.00011 -0.00018 0.00033 0.00015 2.92753 R9 2.07276 0.00007 -0.00006 0.00038 0.00032 2.07308 R10 2.92738 -0.00011 -0.00018 0.00033 0.00015 2.92753 R11 2.69439 -0.00037 -0.00012 -0.00106 -0.00118 2.69322 R12 2.06699 0.00008 -0.00007 0.00035 0.00028 2.06727 R13 2.85581 -0.00012 0.00004 -0.00064 -0.00059 2.85522 R14 2.94383 -0.00011 -0.00008 -0.00021 -0.00028 2.94355 R15 2.06699 0.00008 -0.00007 0.00035 0.00028 2.06727 R16 2.85581 -0.00012 0.00004 -0.00064 -0.00059 2.85522 R17 2.94384 -0.00011 -0.00008 -0.00021 -0.00029 2.94355 R18 2.05374 -0.00007 0.00006 -0.00031 -0.00024 2.05349 R19 2.52968 0.00011 0.00003 0.00017 0.00020 2.52988 R20 2.05374 -0.00007 0.00006 -0.00031 -0.00024 2.05350 R21 2.07361 0.00004 -0.00003 0.00015 0.00012 2.07373 R22 2.06738 0.00006 -0.00009 0.00032 0.00023 2.06761 R23 2.94140 0.00006 0.00012 -0.00037 -0.00025 2.94114 R24 2.06739 0.00006 -0.00009 0.00032 0.00023 2.06761 R25 2.07360 0.00004 -0.00003 0.00016 0.00012 2.07373 A1 1.89984 -0.00010 0.00005 -0.00088 -0.00083 1.89901 A2 1.92979 -0.00005 0.00007 -0.00008 -0.00001 1.92978 A3 1.88424 0.00009 0.00011 0.00039 0.00049 1.88473 A4 1.91954 0.00020 -0.00034 0.00149 0.00115 1.92069 A5 1.89983 -0.00010 0.00005 -0.00088 -0.00083 1.89900 A6 1.92982 -0.00005 0.00007 -0.00009 -0.00002 1.92980 A7 1.89570 -0.00012 -0.00018 0.00089 0.00071 1.89641 A8 1.83068 0.00008 0.00000 0.00002 0.00002 1.83070 A9 1.87057 0.00008 0.00029 0.00058 0.00087 1.87144 A10 1.98920 -0.00023 -0.00019 -0.00177 -0.00197 1.98723 A11 1.95442 -0.00002 -0.00006 0.00059 0.00053 1.95495 A12 1.91159 -0.00001 0.00007 -0.00026 -0.00020 1.91139 A13 1.90722 0.00009 -0.00010 0.00083 0.00073 1.90795 A14 1.95443 -0.00002 -0.00006 0.00059 0.00053 1.95496 A15 1.91159 0.00000 0.00007 -0.00026 -0.00019 1.91139 A16 1.83067 0.00008 0.00000 0.00002 0.00002 1.83069 A17 1.90719 0.00009 -0.00010 0.00084 0.00074 1.90793 A18 1.87055 0.00008 0.00029 0.00059 0.00087 1.87142 A19 1.98925 -0.00023 -0.00019 -0.00179 -0.00198 1.98727 A20 1.91626 0.00001 0.00004 -0.00011 -0.00007 1.91619 A21 1.90177 -0.00007 -0.00006 -0.00075 -0.00081 1.90095 A22 1.85084 -0.00005 -0.00013 -0.00005 -0.00018 1.85066 A23 1.96431 0.00001 0.00005 0.00025 0.00030 1.96461 A24 1.93855 0.00003 0.00000 -0.00005 -0.00004 1.93851 A25 1.88823 0.00006 0.00008 0.00069 0.00076 1.88899 A26 1.91626 0.00001 0.00004 -0.00012 -0.00008 1.91619 A27 1.90181 -0.00007 -0.00006 -0.00077 -0.00083 1.90098 A28 1.85083 -0.00005 -0.00013 -0.00005 -0.00017 1.85066 A29 1.96432 0.00001 0.00005 0.00025 0.00030 1.96462 A30 1.93855 0.00003 0.00000 -0.00004 -0.00004 1.93851 A31 1.88819 0.00006 0.00008 0.00070 0.00078 1.88897 A32 2.12086 -0.00003 0.00007 0.00007 0.00014 2.12100 A33 1.99719 0.00003 0.00002 0.00018 0.00019 1.99739 A34 2.16513 0.00001 -0.00008 -0.00025 -0.00033 2.16480 A35 1.99720 0.00003 0.00002 0.00018 0.00019 1.99739 A36 2.12086 -0.00003 0.00007 0.00007 0.00014 2.12100 A37 2.16513 0.00001 -0.00008 -0.00025 -0.00033 2.16480 A38 1.91188 0.00001 -0.00007 0.00027 0.00020 1.91208 A39 1.90672 -0.00005 -0.00014 -0.00025 -0.00039 1.90634 A40 1.90847 0.00003 0.00002 0.00019 0.00021 1.90868 A41 1.86533 -0.00001 0.00005 -0.00020 -0.00014 1.86519 A42 1.93400 0.00002 0.00003 0.00014 0.00017 1.93417 A43 1.93685 0.00000 0.00010 -0.00016 -0.00006 1.93679 A44 1.90848 0.00003 0.00002 0.00019 0.00021 1.90869 A45 1.90674 -0.00005 -0.00014 -0.00025 -0.00039 1.90635 A46 1.91186 0.00001 -0.00007 0.00027 0.00021 1.91207 A47 1.93686 0.00000 0.00010 -0.00016 -0.00006 1.93679 A48 1.93400 0.00002 0.00003 0.00014 0.00017 1.93416 A49 1.86533 -0.00001 0.00005 -0.00020 -0.00014 1.86518 A50 1.89569 -0.00012 -0.00018 0.00089 0.00071 1.89640 D1 2.45108 -0.00016 0.00070 -0.00614 -0.00544 2.44564 D2 -1.72169 0.00000 0.00036 -0.00491 -0.00455 -1.72625 D3 0.39143 -0.00004 0.00055 -0.00482 -0.00427 0.38716 D4 -0.39154 0.00004 -0.00056 0.00486 0.00431 -0.38723 D5 -2.45119 0.00016 -0.00070 0.00617 0.00548 -2.44572 D6 1.72157 0.00000 -0.00036 0.00495 0.00459 1.72616 D7 -0.23420 0.00003 -0.00030 0.00282 0.00252 -0.23168 D8 -2.31428 -0.00003 -0.00038 0.00186 0.00149 -2.31280 D9 1.85643 -0.00005 -0.00032 0.00151 0.00119 1.85762 D10 -2.02300 -0.00013 -0.00032 -0.00094 -0.00126 -2.02426 D11 2.14157 -0.00023 -0.00019 -0.00221 -0.00241 2.13916 D12 -0.00015 0.00000 0.00000 0.00005 0.00005 -0.00010 D13 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D14 -2.11874 -0.00010 0.00012 -0.00123 -0.00111 -2.11984 D15 2.02273 0.00013 0.00031 0.00104 0.00135 2.02407 D16 2.11851 0.00010 -0.00013 0.00131 0.00118 2.11969 D17 -0.00010 0.00000 0.00000 0.00004 0.00003 -0.00007 D18 -2.14182 0.00023 0.00019 0.00230 0.00249 -2.13933 D19 1.05917 0.00004 0.00010 0.00146 0.00156 1.06072 D20 -1.09947 0.00006 0.00005 0.00172 0.00176 -1.09770 D21 -3.12836 0.00005 0.00005 0.00131 0.00136 -3.12700 D22 3.10354 0.00000 0.00003 0.00019 0.00022 3.10376 D23 0.94491 0.00001 -0.00002 0.00045 0.00043 0.94533 D24 -1.08399 0.00000 -0.00002 0.00004 0.00003 -1.08396 D25 -1.03278 0.00003 -0.00006 0.00129 0.00123 -1.03156 D26 3.09177 0.00004 -0.00012 0.00155 0.00143 3.09320 D27 1.06287 0.00003 -0.00011 0.00115 0.00103 1.06391 D28 -3.10342 0.00000 -0.00003 -0.00023 -0.00026 -3.10368 D29 -0.94476 -0.00001 0.00003 -0.00050 -0.00048 -0.94523 D30 1.08411 0.00000 0.00002 -0.00009 -0.00007 1.08404 D31 1.03290 -0.00003 0.00007 -0.00133 -0.00127 1.03164 D32 -3.09161 -0.00004 0.00012 -0.00161 -0.00149 -3.09310 D33 -1.06275 -0.00003 0.00012 -0.00119 -0.00108 -1.06382 D34 -1.05903 -0.00004 -0.00010 -0.00150 -0.00160 -1.06063 D35 1.09964 -0.00006 -0.00004 -0.00178 -0.00182 1.09782 D36 3.12851 -0.00005 -0.00005 -0.00136 -0.00141 3.12709 D37 0.23445 -0.00003 0.00030 -0.00291 -0.00260 0.23185 D38 2.31453 0.00002 0.00038 -0.00194 -0.00157 2.31296 D39 -1.85619 0.00005 0.00033 -0.00159 -0.00127 -1.85746 D40 2.14591 0.00000 0.00012 -0.00076 -0.00065 2.14527 D41 -0.99528 -0.00004 0.00005 -0.00079 -0.00074 -0.99602 D42 0.01610 0.00002 0.00007 -0.00026 -0.00018 0.01591 D43 -3.12510 -0.00002 0.00001 -0.00028 -0.00027 -3.12537 D44 -2.13246 -0.00006 -0.00002 -0.00085 -0.00087 -2.13333 D45 1.00953 -0.00010 -0.00009 -0.00088 -0.00096 1.00857 D46 1.08203 0.00002 -0.00001 0.00022 0.00021 1.08223 D47 -3.07831 0.00000 0.00004 -0.00002 0.00001 -3.07830 D48 -1.04051 -0.00004 -0.00001 -0.00025 -0.00027 -1.04078 D49 -3.12009 0.00002 -0.00004 0.00003 -0.00001 -3.12010 D50 -0.99724 0.00000 0.00001 -0.00021 -0.00021 -0.99744 D51 1.04056 -0.00004 -0.00004 -0.00044 -0.00049 1.04007 D52 -0.95599 0.00009 0.00008 0.00078 0.00087 -0.95512 D53 1.16686 0.00007 0.00013 0.00054 0.00067 1.16753 D54 -3.07853 0.00004 0.00008 0.00031 0.00039 -3.07813 D55 0.99526 0.00004 -0.00005 0.00081 0.00075 0.99602 D56 -2.14596 0.00000 -0.00012 0.00078 0.00066 -2.14529 D57 3.12511 0.00002 -0.00001 0.00028 0.00027 3.12539 D58 -0.01610 -0.00002 -0.00007 0.00025 0.00018 -0.01592 D59 -1.00954 0.00010 0.00009 0.00089 0.00098 -1.00856 D60 2.13242 0.00006 0.00002 0.00086 0.00089 2.13331 D61 1.04062 0.00004 0.00002 0.00021 0.00023 1.04085 D62 3.07842 0.00000 -0.00003 -0.00002 -0.00005 3.07837 D63 -1.08193 -0.00002 0.00002 -0.00025 -0.00024 -1.08217 D64 -1.04044 0.00004 0.00005 0.00040 0.00045 -1.04000 D65 0.99735 0.00000 0.00000 0.00017 0.00017 0.99752 D66 3.12018 -0.00002 0.00004 -0.00006 -0.00002 3.12017 D67 3.07866 -0.00004 -0.00008 -0.00036 -0.00044 3.07822 D68 -1.16673 -0.00007 -0.00013 -0.00059 -0.00072 -1.16744 D69 0.95611 -0.00009 -0.00008 -0.00083 -0.00091 0.95520 D70 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D71 3.14120 0.00004 0.00007 0.00002 0.00009 3.14129 D72 -3.14120 -0.00004 -0.00007 -0.00003 -0.00010 -3.14129 D73 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D74 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D75 -2.10466 0.00005 0.00009 0.00033 0.00042 -2.10424 D76 2.10904 0.00005 -0.00006 0.00059 0.00053 2.10957 D77 -2.10923 -0.00005 0.00005 -0.00052 -0.00047 -2.10970 D78 2.06938 0.00000 0.00015 -0.00022 -0.00007 2.06931 D79 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D80 2.10447 -0.00005 -0.00010 -0.00026 -0.00036 2.10411 D81 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D82 -2.06960 0.00000 -0.00015 0.00030 0.00015 -2.06945 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.005040 0.001800 NO RMS Displacement 0.001139 0.001200 YES Predicted change in Energy=-4.463407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341011 -0.000132 0.277005 2 8 0 -1.725291 -1.143312 -0.281095 3 6 0 -0.434877 -0.776906 -0.762496 4 6 0 -0.434948 0.777186 -0.762192 5 1 0 -3.402531 -0.000156 0.001245 6 1 0 -2.235872 -0.000285 1.371911 7 1 0 -0.337098 -1.187846 -1.774937 8 1 0 -0.337122 1.188538 -1.774460 9 6 0 0.731763 -1.294527 0.115556 10 1 0 0.712786 -2.387781 0.149752 11 6 0 0.731588 1.294570 0.116141 12 1 0 0.712459 2.387806 0.150827 13 6 0 0.627082 -0.669673 1.487221 14 1 0 0.558344 -1.278067 2.384977 15 6 0 0.626981 0.669081 1.487522 16 1 0 0.558159 1.277062 2.385553 17 6 0 2.038317 0.778454 -0.556459 18 1 0 2.103449 1.168752 -1.580004 19 1 0 2.902743 1.169930 -0.011809 20 6 0 2.038399 -0.777931 -0.556852 21 1 0 2.902904 -1.169594 -0.012463 22 1 0 2.103499 -1.167702 -1.580600 23 8 0 -1.725445 1.143278 -0.280781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413310 0.000000 3 C 2.305924 1.425191 0.000000 4 C 2.305912 2.363208 1.554092 0.000000 5 H 1.096753 2.049305 3.161267 3.161273 0.000000 6 H 1.099942 2.073555 2.898692 2.898653 1.799950 7 H 3.104319 2.039762 1.097027 2.212821 3.736617 8 H 3.104354 3.097527 2.212825 1.097026 3.736690 9 C 3.338183 2.493454 1.549180 2.534493 4.333688 10 H 3.878497 2.771020 2.178129 3.487973 4.760109 11 C 3.338112 3.483865 2.534493 1.549180 4.333642 12 H 3.878382 4.312536 3.487971 2.178128 4.760029 13 C 3.274520 2.980761 2.490077 2.877702 4.346741 14 H 3.805644 3.512988 3.338299 3.887849 4.796224 15 C 3.274472 3.456292 2.877673 2.490099 4.346707 16 H 3.805572 4.264195 3.887816 3.338328 4.796172 17 C 4.525414 4.234826 2.928871 2.481807 5.524499 18 H 4.956611 4.657472 3.301060 2.695477 5.846580 19 H 5.380465 5.180955 3.936167 3.443472 6.412936 20 C 4.525430 3.791425 2.481810 2.928822 5.524502 21 H 5.380528 4.636059 3.443477 3.936153 6.412977 22 H 4.956569 4.043382 2.695434 3.300923 5.846516 23 O 1.413305 2.286590 2.363201 1.425189 2.049292 6 7 8 9 10 6 H 0.000000 7 H 3.862421 0.000000 8 H 3.862409 2.376383 0.000000 9 C 3.472801 2.174353 3.298529 0.000000 10 H 3.986024 2.499306 4.194634 1.093953 0.000000 11 C 3.472668 3.298583 2.174340 2.589098 3.682552 12 H 3.985810 4.194689 2.499318 3.682552 4.775587 13 C 2.942428 3.440904 3.875719 1.510915 2.179005 14 H 3.235223 4.256154 4.918020 2.276097 2.500310 15 C 2.942336 3.875727 3.440909 2.397713 3.337873 16 H 3.235072 4.918021 4.256180 3.434544 4.295787 17 C 4.753287 3.315662 2.700816 2.540854 3.504398 18 H 5.376816 3.398208 2.448385 3.290014 4.192245 19 H 5.448802 4.377704 3.688361 3.286780 4.180828 20 C 4.753341 2.700879 3.315520 1.557659 2.201852 21 H 5.448926 3.688396 4.377578 2.178497 2.511356 22 H 5.376832 2.448405 3.397952 2.185106 2.533139 23 O 2.073563 3.097442 2.039746 3.483942 4.312621 11 12 13 14 15 11 C 0.000000 12 H 1.093953 0.000000 13 C 2.397714 3.337875 0.000000 14 H 3.434544 4.295789 1.086663 0.000000 15 C 1.510916 2.179008 1.338754 2.145116 0.000000 16 H 2.276097 2.500312 2.145117 2.555129 1.086663 17 C 1.557661 2.201855 2.874940 3.882222 2.486301 18 H 2.185118 2.533125 3.868763 4.908701 3.440835 19 H 2.178490 2.511377 3.287835 4.151323 2.770909 20 C 2.540853 3.504399 2.486316 3.330924 2.874963 21 H 3.286831 4.180885 2.770981 3.355063 3.287933 22 H 3.289962 4.192191 3.440837 4.257404 3.868753 23 O 2.493480 2.771012 3.456444 4.264372 2.980883 16 17 18 19 20 16 H 0.000000 17 C 3.330903 0.000000 18 H 4.257381 1.097369 0.000000 19 H 3.354981 1.094134 1.760144 0.000000 20 C 3.882248 1.556385 2.200147 2.199620 0.000000 21 H 4.151437 2.199621 2.926461 2.339524 1.094134 22 H 4.908698 2.200144 2.336454 2.926503 1.097369 23 O 3.513129 3.791438 4.043396 4.636073 4.234829 21 22 23 21 H 0.000000 22 H 1.760144 0.000000 23 O 5.181021 4.657356 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341042 -0.000004 0.287056 2 8 0 -1.728611 -1.143295 -0.274425 3 6 0 -0.440991 -0.777017 -0.763346 4 6 0 -0.440995 0.777075 -0.763278 5 1 0 -3.404140 -0.000025 0.017446 6 1 0 -2.229565 0.000004 1.381335 7 1 0 -0.349092 -1.188115 -1.776273 8 1 0 -0.349014 1.188268 -1.776158 9 6 0 0.730692 -1.294555 0.108016 10 1 0 0.711867 -2.387803 0.142488 11 6 0 0.730628 1.294542 0.108207 12 1 0 0.711746 2.387784 0.142838 13 6 0 0.633980 -0.669487 1.480169 14 1 0 0.570415 -1.277742 2.378401 15 6 0 0.633936 0.669266 1.480267 16 1 0 0.570340 1.277386 2.378588 17 6 0 2.033420 0.778268 -0.571868 18 1 0 2.092640 1.168408 -1.595832 19 1 0 2.901001 1.169791 -0.032291 20 6 0 2.033434 -0.778117 -0.572024 21 1 0 2.901061 -1.169733 -0.032590 22 1 0 2.092590 -1.168046 -1.596073 23 8 0 -1.728668 1.143295 -0.274459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0397650 1.1622401 1.0595609 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9005706236 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000435 0.000003 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585729617 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375185 -0.000001122 0.000183945 2 8 0.000140283 -0.000099519 0.000138092 3 6 -0.000022479 0.000016211 -0.000140340 4 6 -0.000022748 -0.000016574 -0.000141371 5 1 0.000070806 -0.000000310 -0.000045096 6 1 0.000083340 0.000000433 -0.000099228 7 1 -0.000007989 0.000038034 0.000020456 8 1 -0.000008249 -0.000038621 0.000019883 9 6 0.000076540 -0.000018436 0.000013314 10 1 -0.000003059 0.000018121 -0.000019731 11 6 0.000077278 0.000018499 0.000013363 12 1 -0.000002866 -0.000018177 -0.000019712 13 6 -0.000012107 0.000065662 -0.000010237 14 1 0.000005609 -0.000034358 -0.000010648 15 6 -0.000012399 -0.000065280 -0.000010173 16 1 0.000005375 0.000034115 -0.000010810 17 6 -0.000062744 -0.000033877 0.000020369 18 1 -0.000000446 0.000024345 0.000001739 19 1 -0.000003985 0.000020981 -0.000032958 20 6 -0.000062481 0.000034340 0.000019424 21 1 -0.000004121 -0.000021094 -0.000032539 22 1 -0.000000007 -0.000024309 0.000001834 23 8 0.000141635 0.000100937 0.000140424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375185 RMS 0.000074546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117423 RMS 0.000028438 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.14D-06 DEPred=-4.46D-06 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 8.4853D-01 4.6351D-02 Trust test= 9.28D-01 RLast= 1.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00813 0.01166 0.01621 Eigenvalues --- 0.01839 0.01963 0.02971 0.03161 0.03711 Eigenvalues --- 0.04256 0.04477 0.04617 0.04852 0.04891 Eigenvalues --- 0.04944 0.05024 0.05481 0.06534 0.06690 Eigenvalues --- 0.07466 0.07564 0.07737 0.07859 0.08379 Eigenvalues --- 0.08519 0.08784 0.09172 0.10134 0.10312 Eigenvalues --- 0.11744 0.12149 0.12546 0.15172 0.16000 Eigenvalues --- 0.16853 0.18521 0.21663 0.23915 0.24231 Eigenvalues --- 0.25537 0.25807 0.27253 0.28068 0.28583 Eigenvalues --- 0.29952 0.32700 0.32909 0.33017 0.33057 Eigenvalues --- 0.33187 0.33193 0.33355 0.33379 0.33877 Eigenvalues --- 0.34435 0.35472 0.35917 0.36216 0.36891 Eigenvalues --- 0.38607 0.39079 0.51863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.27262157D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37815 -0.34789 -0.04812 0.01786 Iteration 1 RMS(Cart)= 0.00092708 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67077 0.00012 0.00032 0.00007 0.00040 2.67117 R2 2.07256 -0.00005 0.00006 -0.00012 -0.00005 2.07251 R3 2.07859 -0.00011 0.00009 -0.00033 -0.00024 2.07835 R4 2.67076 0.00012 0.00033 0.00008 0.00040 2.67116 R5 2.69322 0.00002 -0.00026 -0.00002 -0.00028 2.69294 R6 2.93681 -0.00004 0.00068 -0.00044 0.00023 2.93704 R7 2.07308 -0.00003 0.00015 -0.00013 0.00002 2.07310 R8 2.92753 0.00000 0.00018 0.00001 0.00019 2.92772 R9 2.07308 -0.00003 0.00015 -0.00013 0.00002 2.07310 R10 2.92753 0.00000 0.00018 0.00001 0.00019 2.92772 R11 2.69322 0.00002 -0.00026 -0.00002 -0.00027 2.69294 R12 2.06727 -0.00002 0.00015 -0.00011 0.00004 2.06732 R13 2.85522 -0.00001 -0.00024 0.00004 -0.00020 2.85502 R14 2.94355 -0.00006 -0.00006 -0.00027 -0.00032 2.94323 R15 2.06727 -0.00002 0.00015 -0.00011 0.00004 2.06732 R16 2.85522 -0.00001 -0.00024 0.00004 -0.00020 2.85502 R17 2.94355 -0.00006 -0.00006 -0.00027 -0.00033 2.94323 R18 2.05349 0.00001 -0.00014 0.00011 -0.00004 2.05346 R19 2.52988 -0.00003 0.00003 0.00002 0.00005 2.52993 R20 2.05350 0.00001 -0.00014 0.00010 -0.00004 2.05346 R21 2.07373 0.00000 0.00008 -0.00006 0.00002 2.07375 R22 2.06761 0.00000 0.00017 -0.00010 0.00007 2.06768 R23 2.94114 0.00001 -0.00021 0.00003 -0.00018 2.94097 R24 2.06761 0.00000 0.00017 -0.00010 0.00007 2.06768 R25 2.07373 0.00000 0.00008 -0.00006 0.00002 2.07375 A1 1.89901 0.00002 -0.00041 0.00047 0.00007 1.89908 A2 1.92978 -0.00004 -0.00009 -0.00059 -0.00068 1.92911 A3 1.88473 -0.00005 0.00009 0.00003 0.00012 1.88484 A4 1.92069 0.00008 0.00087 0.00023 0.00110 1.92179 A5 1.89900 0.00002 -0.00041 0.00048 0.00007 1.89908 A6 1.92980 -0.00004 -0.00009 -0.00060 -0.00068 1.92911 A7 1.89641 0.00001 0.00038 0.00053 0.00089 1.89730 A8 1.83070 0.00003 0.00002 0.00012 0.00014 1.83084 A9 1.87144 0.00003 0.00003 0.00057 0.00060 1.87204 A10 1.98723 -0.00006 -0.00061 -0.00043 -0.00104 1.98619 A11 1.95495 -0.00002 0.00029 -0.00035 -0.00006 1.95489 A12 1.91139 0.00000 -0.00013 0.00005 -0.00008 1.91131 A13 1.90795 0.00002 0.00039 0.00003 0.00042 1.90837 A14 1.95496 -0.00002 0.00029 -0.00035 -0.00007 1.95490 A15 1.91139 0.00000 -0.00013 0.00005 -0.00008 1.91131 A16 1.83069 0.00003 0.00002 0.00012 0.00014 1.83083 A17 1.90793 0.00002 0.00039 0.00004 0.00043 1.90836 A18 1.87142 0.00003 0.00003 0.00058 0.00061 1.87203 A19 1.98727 -0.00006 -0.00062 -0.00044 -0.00105 1.98621 A20 1.91619 0.00000 -0.00007 -0.00012 -0.00019 1.91600 A21 1.90095 -0.00003 -0.00026 -0.00029 -0.00054 1.90041 A22 1.85066 0.00002 0.00006 0.00020 0.00026 1.85092 A23 1.96461 0.00001 0.00006 0.00012 0.00018 1.96479 A24 1.93851 0.00000 -0.00002 -0.00002 -0.00004 1.93847 A25 1.88899 0.00001 0.00022 0.00012 0.00033 1.88933 A26 1.91619 0.00000 -0.00007 -0.00012 -0.00019 1.91600 A27 1.90098 -0.00003 -0.00026 -0.00030 -0.00056 1.90042 A28 1.85066 0.00002 0.00006 0.00020 0.00026 1.85092 A29 1.96462 0.00001 0.00006 0.00012 0.00018 1.96479 A30 1.93851 0.00000 -0.00002 -0.00002 -0.00004 1.93847 A31 1.88897 0.00001 0.00023 0.00012 0.00035 1.88932 A32 2.12100 -0.00003 -0.00007 -0.00007 -0.00013 2.12086 A33 1.99739 0.00000 0.00005 -0.00005 0.00000 1.99739 A34 2.16480 0.00003 0.00002 0.00011 0.00013 2.16493 A35 1.99739 0.00000 0.00005 -0.00005 0.00000 1.99739 A36 2.12100 -0.00003 -0.00007 -0.00007 -0.00013 2.12086 A37 2.16480 0.00003 0.00002 0.00011 0.00013 2.16493 A38 1.91208 -0.00001 0.00015 -0.00022 -0.00007 1.91200 A39 1.90634 -0.00001 -0.00003 -0.00005 -0.00008 1.90626 A40 1.90868 0.00000 0.00006 -0.00001 0.00005 1.90874 A41 1.86519 -0.00001 -0.00013 -0.00014 -0.00027 1.86492 A42 1.93417 0.00001 0.00006 0.00018 0.00023 1.93440 A43 1.93679 0.00001 -0.00010 0.00022 0.00013 1.93692 A44 1.90869 0.00000 0.00006 -0.00001 0.00005 1.90874 A45 1.90635 -0.00001 -0.00004 -0.00005 -0.00009 1.90626 A46 1.91207 -0.00001 0.00015 -0.00022 -0.00007 1.91200 A47 1.93679 0.00001 -0.00010 0.00022 0.00013 1.93692 A48 1.93416 0.00001 0.00006 0.00018 0.00024 1.93440 A49 1.86518 -0.00001 -0.00013 -0.00014 -0.00027 1.86492 A50 1.89640 0.00001 0.00038 0.00053 0.00090 1.89730 D1 2.44564 -0.00006 -0.00261 -0.00212 -0.00473 2.44091 D2 -1.72625 0.00003 -0.00185 -0.00190 -0.00375 -1.72999 D3 0.38716 -0.00006 -0.00195 -0.00297 -0.00492 0.38224 D4 -0.38723 0.00006 0.00197 0.00299 0.00496 -0.38228 D5 -2.44572 0.00006 0.00262 0.00215 0.00477 -2.44095 D6 1.72616 -0.00003 0.00186 0.00193 0.00379 1.72995 D7 -0.23168 0.00003 0.00113 0.00169 0.00283 -0.22885 D8 -2.31280 0.00002 0.00077 0.00176 0.00254 -2.31026 D9 1.85762 0.00001 0.00064 0.00159 0.00224 1.85985 D10 -2.02426 -0.00004 -0.00017 -0.00055 -0.00072 -2.02498 D11 2.13916 -0.00006 -0.00077 -0.00039 -0.00116 2.13800 D12 -0.00010 0.00000 0.00002 0.00003 0.00005 -0.00005 D13 -0.00008 0.00000 0.00002 0.00003 0.00004 -0.00004 D14 -2.11984 -0.00002 -0.00058 0.00018 -0.00040 -2.12024 D15 2.02407 0.00004 0.00021 0.00061 0.00082 2.02489 D16 2.11969 0.00002 0.00061 -0.00013 0.00048 2.12017 D17 -0.00007 0.00000 0.00001 0.00002 0.00004 -0.00003 D18 -2.13933 0.00006 0.00081 0.00044 0.00125 -2.13808 D19 1.06072 0.00001 0.00049 0.00017 0.00067 1.06139 D20 -1.09770 0.00002 0.00063 0.00030 0.00093 -1.09677 D21 -3.12700 0.00001 0.00047 0.00020 0.00067 -3.12633 D22 3.10376 0.00000 0.00005 0.00009 0.00014 3.10390 D23 0.94533 0.00002 0.00019 0.00021 0.00040 0.94573 D24 -1.08396 0.00001 0.00003 0.00011 0.00014 -1.08382 D25 -1.03156 0.00000 0.00058 -0.00029 0.00028 -1.03127 D26 3.09320 0.00001 0.00072 -0.00017 0.00055 3.09375 D27 1.06391 0.00000 0.00056 -0.00027 0.00029 1.06419 D28 -3.10368 0.00000 -0.00007 -0.00012 -0.00018 -3.10386 D29 -0.94523 -0.00002 -0.00021 -0.00024 -0.00045 -0.94569 D30 1.08404 -0.00001 -0.00005 -0.00014 -0.00019 1.08386 D31 1.03164 0.00000 -0.00060 0.00027 -0.00033 1.03131 D32 -3.09310 -0.00001 -0.00074 0.00014 -0.00060 -3.09370 D33 -1.06382 0.00000 -0.00058 0.00024 -0.00033 -1.06415 D34 -1.06063 -0.00001 -0.00051 -0.00020 -0.00072 -1.06135 D35 1.09782 -0.00002 -0.00066 -0.00033 -0.00099 1.09683 D36 3.12709 -0.00001 -0.00049 -0.00023 -0.00072 3.12637 D37 0.23185 -0.00003 -0.00116 -0.00175 -0.00291 0.22894 D38 2.31296 -0.00002 -0.00081 -0.00182 -0.00262 2.31034 D39 -1.85746 -0.00001 -0.00067 -0.00164 -0.00232 -1.85978 D40 2.14527 -0.00002 -0.00033 -0.00073 -0.00106 2.14421 D41 -0.99602 -0.00002 -0.00033 -0.00020 -0.00053 -0.99655 D42 0.01591 0.00000 -0.00010 -0.00045 -0.00055 0.01536 D43 -3.12537 0.00000 -0.00010 0.00008 -0.00002 -3.12539 D44 -2.13333 -0.00001 -0.00028 -0.00058 -0.00086 -2.13419 D45 1.00857 -0.00001 -0.00028 -0.00005 -0.00033 1.00824 D46 1.08223 -0.00001 0.00008 -0.00017 -0.00009 1.08214 D47 -3.07830 0.00000 -0.00002 0.00006 0.00004 -3.07826 D48 -1.04078 -0.00002 -0.00012 -0.00025 -0.00037 -1.04115 D49 -3.12010 -0.00001 0.00003 -0.00021 -0.00018 -3.12028 D50 -0.99744 0.00001 -0.00008 0.00003 -0.00005 -0.99749 D51 1.04007 -0.00002 -0.00017 -0.00029 -0.00046 1.03961 D52 -0.95512 0.00001 0.00024 0.00000 0.00024 -0.95488 D53 1.16753 0.00002 0.00014 0.00024 0.00038 1.16791 D54 -3.07813 0.00000 0.00004 -0.00008 -0.00004 -3.07817 D55 0.99602 0.00002 0.00033 0.00019 0.00053 0.99654 D56 -2.14529 0.00002 0.00034 0.00074 0.00108 -2.14422 D57 3.12539 0.00000 0.00010 -0.00009 0.00001 3.12540 D58 -0.01592 0.00000 0.00010 0.00045 0.00056 -0.01537 D59 -1.00856 0.00001 0.00028 0.00004 0.00032 -1.00824 D60 2.13331 0.00001 0.00028 0.00059 0.00087 2.13418 D61 1.04085 0.00002 0.00010 0.00023 0.00033 1.04119 D62 3.07837 0.00000 0.00001 -0.00009 -0.00008 3.07829 D63 -1.08217 0.00001 -0.00009 0.00015 0.00006 -1.08211 D64 -1.04000 0.00002 0.00016 0.00027 0.00042 -1.03957 D65 0.99752 -0.00001 0.00006 -0.00005 0.00001 0.99753 D66 3.12017 0.00001 -0.00004 0.00019 0.00015 3.12032 D67 3.07822 0.00000 -0.00006 0.00005 -0.00001 3.07821 D68 -1.16744 -0.00002 -0.00015 -0.00027 -0.00042 -1.16787 D69 0.95520 -0.00001 -0.00026 -0.00003 -0.00029 0.95491 D70 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D71 3.14129 0.00000 0.00000 -0.00055 -0.00056 3.14073 D72 -3.14129 0.00000 0.00000 0.00056 0.00056 -3.14073 D73 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D74 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00002 D75 -2.10424 0.00000 0.00008 -0.00005 0.00003 -2.10421 D76 2.10957 0.00000 0.00027 -0.00014 0.00013 2.10970 D77 -2.10970 0.00000 -0.00024 0.00018 -0.00006 -2.10976 D78 2.06931 0.00000 -0.00018 0.00011 -0.00007 2.06924 D79 -0.00007 0.00000 0.00001 0.00002 0.00004 -0.00003 D80 2.10411 0.00000 -0.00005 0.00010 0.00004 2.10415 D81 -0.00007 0.00000 0.00001 0.00002 0.00004 -0.00003 D82 -2.06945 0.00000 0.00021 -0.00006 0.00014 -2.06931 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005680 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-1.151898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341827 -0.000151 0.277394 2 8 0 -1.724247 -1.143529 -0.278772 3 6 0 -0.434798 -0.776956 -0.762197 4 6 0 -0.434875 0.777261 -0.761871 5 1 0 -3.402464 -0.000159 -0.001635 6 1 0 -2.238878 -0.000348 1.372380 7 1 0 -0.337885 -1.187823 -1.774761 8 1 0 -0.337962 1.188564 -1.774258 9 6 0 0.732330 -1.294497 0.115435 10 1 0 0.713362 -2.387781 0.149439 11 6 0 0.732175 1.294550 0.116014 12 1 0 0.713073 2.387815 0.150504 13 6 0 0.627195 -0.669676 1.486965 14 1 0 0.557655 -1.278174 2.384567 15 6 0 0.627110 0.669103 1.487264 16 1 0 0.557496 1.277192 2.385137 17 6 0 2.038627 0.778401 -0.556701 18 1 0 2.103682 1.168925 -1.580175 19 1 0 2.903135 1.170028 -0.012216 20 6 0 2.038710 -0.777891 -0.557068 21 1 0 2.903276 -1.169685 -0.012797 22 1 0 2.103772 -1.167924 -1.580729 23 8 0 -1.724384 1.143499 -0.278358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413520 0.000000 3 C 2.306715 1.425045 0.000000 4 C 2.306709 2.363323 1.554217 0.000000 5 H 1.096726 2.049515 3.160524 3.160526 0.000000 6 H 1.099815 2.073164 2.900731 2.900712 1.800514 7 H 3.104463 2.040084 1.097037 2.212895 3.734456 8 H 3.104480 3.097889 2.212897 1.097036 3.734491 9 C 3.339462 2.492581 1.549282 2.534603 4.334229 10 H 3.879604 2.770102 2.178097 3.488040 4.760629 11 C 3.339428 3.483402 2.534604 1.549282 4.334207 12 H 3.879549 4.312215 3.488038 2.178096 4.760590 13 C 3.275120 2.978530 2.489592 2.877305 4.347681 14 H 3.805327 3.509783 3.337410 3.887158 4.796856 15 C 3.275098 3.454475 2.877292 2.489602 4.347666 16 H 3.805293 4.261766 3.887143 3.337423 4.796831 17 C 4.526614 4.234416 2.929026 2.481997 5.524466 18 H 4.957807 4.657696 3.301427 2.695792 5.846040 19 H 5.381711 5.180372 3.936371 3.443626 6.413269 20 C 4.526622 3.790907 2.481999 2.929003 5.524468 21 H 5.381740 4.635234 3.443628 3.936364 6.413289 22 H 4.957788 4.043441 2.695772 3.301363 5.846011 23 O 1.413518 2.287028 2.363320 1.425044 2.049508 6 7 8 9 10 6 H 0.000000 7 H 3.863724 0.000000 8 H 3.863718 2.376387 0.000000 9 C 3.476033 2.174760 3.298796 0.000000 10 H 3.988876 2.499514 4.194775 1.093976 0.000000 11 C 3.475971 3.298823 2.174754 2.589047 3.682530 12 H 3.988774 4.194800 2.499518 3.682530 4.775596 13 C 2.945420 3.440743 3.875585 1.510811 2.179055 14 H 3.236967 4.255604 4.917596 2.275904 2.500253 15 C 2.945377 3.875590 3.440745 2.397648 3.337926 16 H 3.236895 4.917597 4.255616 3.434487 4.295889 17 C 4.756558 3.316250 2.701640 2.540686 3.504235 18 H 5.379833 3.399025 2.449425 3.290007 4.192220 19 H 5.452263 4.378383 3.689152 3.286727 4.180818 20 C 4.756584 2.701671 3.316182 1.557488 2.201691 21 H 5.452321 3.689170 4.378323 2.178309 2.511135 22 H 5.379841 2.449435 3.398905 2.184913 2.532740 23 O 2.073168 3.097848 2.040077 3.483439 4.312256 11 12 13 14 15 11 C 0.000000 12 H 1.093976 0.000000 13 C 2.397648 3.337927 0.000000 14 H 3.434487 4.295890 1.086643 0.000000 15 C 1.510811 2.179057 1.338780 2.145196 0.000000 16 H 2.275903 2.500254 2.145196 2.555366 1.086643 17 C 1.557489 2.201692 2.875003 3.882504 2.486387 18 H 2.184918 2.532733 3.868826 4.908938 3.440824 19 H 2.178305 2.511146 3.288155 4.152052 2.771219 20 C 2.540685 3.504236 2.486394 3.331219 2.875013 21 H 3.286750 4.180845 2.771253 3.355751 3.288200 22 H 3.289983 4.192195 3.440826 4.257488 3.868822 23 O 2.492595 2.770098 3.454547 4.261851 2.978590 16 17 18 19 20 16 H 0.000000 17 C 3.331209 0.000000 18 H 4.257477 1.097379 0.000000 19 H 3.355713 1.094170 1.760006 0.000000 20 C 3.882516 1.556292 2.200241 2.199655 0.000000 21 H 4.152106 2.199656 2.926622 2.339713 1.094170 22 H 4.908936 2.200240 2.336849 2.926642 1.097380 23 O 3.509851 3.790914 4.043447 4.635242 4.234418 21 22 23 21 H 0.000000 22 H 1.760006 0.000000 23 O 5.180404 4.657642 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342322 -0.000002 0.285407 2 8 0 -1.727631 -1.143514 -0.273677 3 6 0 -0.440640 -0.777095 -0.763721 4 6 0 -0.440642 0.777122 -0.763687 5 1 0 -3.404364 -0.000011 0.011774 6 1 0 -2.233806 0.000002 1.379855 7 1 0 -0.348896 -1.188156 -1.776687 8 1 0 -0.348858 1.188230 -1.776631 9 6 0 0.730911 -1.294527 0.108063 10 1 0 0.712064 -2.387803 0.142370 11 6 0 0.730881 1.294521 0.108155 12 1 0 0.712006 2.387794 0.142536 13 6 0 0.632780 -0.669443 1.479993 14 1 0 0.567776 -1.277768 2.378051 15 6 0 0.632759 0.669337 1.480040 16 1 0 0.567740 1.277598 2.378140 17 6 0 2.033871 0.778182 -0.571096 18 1 0 2.093740 1.168510 -1.594961 19 1 0 2.901155 1.169870 -0.031088 20 6 0 2.033878 -0.778110 -0.571170 21 1 0 2.901183 -1.169843 -0.031229 22 1 0 2.093717 -1.168339 -1.595076 23 8 0 -1.727659 1.143514 -0.273693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400946 1.1624037 1.0595301 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9130625644 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000223 0.000003 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585730156 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035339 -0.000000339 0.000010952 2 8 -0.000045580 -0.000072001 0.000065830 3 6 0.000012348 0.000131332 -0.000013991 4 6 0.000012322 -0.000131464 -0.000014935 5 1 0.000035193 -0.000000238 0.000018897 6 1 -0.000018766 0.000000220 -0.000025497 7 1 -0.000012171 0.000020149 0.000022717 8 1 -0.000012312 -0.000020485 0.000022529 9 6 0.000015841 -0.000033350 -0.000084312 10 1 -0.000002036 0.000032743 0.000000041 11 6 0.000015838 0.000033518 -0.000084410 12 1 -0.000001850 -0.000032683 0.000000110 13 6 0.000001586 0.000092103 0.000026686 14 1 0.000013314 -0.000025166 0.000010301 15 6 0.000001347 -0.000092145 0.000026585 16 1 0.000013237 0.000025143 0.000010403 17 6 0.000008710 0.000017897 0.000012819 18 1 -0.000007834 -0.000000781 -0.000007781 19 1 -0.000010375 -0.000005418 -0.000034452 20 6 0.000008631 -0.000017819 0.000012054 21 1 -0.000010361 0.000005365 -0.000034186 22 1 -0.000007635 0.000000903 -0.000007491 23 8 -0.000044784 0.000072517 0.000067130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131464 RMS 0.000039572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085734 RMS 0.000016284 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.39D-07 DEPred=-1.15D-06 R= 4.68D-01 Trust test= 4.68D-01 RLast= 1.37D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00365 0.00572 0.00626 0.01166 0.01621 Eigenvalues --- 0.01839 0.01963 0.03052 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04632 0.04844 0.04894 Eigenvalues --- 0.04943 0.05027 0.05549 0.06534 0.06941 Eigenvalues --- 0.07514 0.07565 0.07738 0.07904 0.08383 Eigenvalues --- 0.08474 0.08836 0.09289 0.10138 0.10569 Eigenvalues --- 0.11744 0.12147 0.12709 0.15039 0.16000 Eigenvalues --- 0.16847 0.18524 0.21636 0.24075 0.24230 Eigenvalues --- 0.25537 0.25844 0.27350 0.28067 0.28524 Eigenvalues --- 0.30321 0.32851 0.32909 0.33017 0.33130 Eigenvalues --- 0.33190 0.33200 0.33373 0.33382 0.33902 Eigenvalues --- 0.34192 0.35625 0.35927 0.36216 0.36732 Eigenvalues --- 0.38753 0.39089 0.52025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.76351293D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25474 -0.27537 0.01843 0.00074 0.00145 Iteration 1 RMS(Cart)= 0.00058281 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67117 -0.00001 0.00012 -0.00004 0.00009 2.67125 R2 2.07251 -0.00003 -0.00003 -0.00004 -0.00007 2.07244 R3 2.07835 -0.00004 -0.00009 -0.00004 -0.00012 2.07822 R4 2.67116 0.00000 0.00012 -0.00003 0.00009 2.67125 R5 2.69294 0.00004 -0.00002 -0.00001 -0.00003 2.69292 R6 2.93704 -0.00009 0.00001 -0.00034 -0.00032 2.93672 R7 2.07310 -0.00002 -0.00001 -0.00002 -0.00003 2.07307 R8 2.92772 -0.00001 0.00004 -0.00002 0.00002 2.92774 R9 2.07310 -0.00002 -0.00001 -0.00002 -0.00003 2.07307 R10 2.92772 -0.00001 0.00004 -0.00002 0.00002 2.92774 R11 2.69294 0.00004 -0.00002 -0.00001 -0.00003 2.69291 R12 2.06732 -0.00003 0.00000 -0.00006 -0.00006 2.06726 R13 2.85502 0.00004 -0.00003 0.00013 0.00010 2.85512 R14 2.94323 -0.00001 -0.00008 -0.00001 -0.00009 2.94314 R15 2.06732 -0.00003 0.00000 -0.00006 -0.00006 2.06726 R16 2.85502 0.00004 -0.00003 0.00013 0.00010 2.85512 R17 2.94323 -0.00001 -0.00008 -0.00001 -0.00009 2.94314 R18 2.05346 0.00002 0.00000 0.00004 0.00004 2.05350 R19 2.52993 -0.00006 0.00000 -0.00006 -0.00006 2.52987 R20 2.05346 0.00002 0.00000 0.00004 0.00004 2.05350 R21 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 R22 2.06768 -0.00002 0.00002 -0.00004 -0.00002 2.06766 R23 2.94097 -0.00001 -0.00005 -0.00002 -0.00007 2.94090 R24 2.06768 -0.00002 0.00002 -0.00004 -0.00002 2.06766 R25 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A1 1.89908 -0.00002 0.00002 -0.00022 -0.00020 1.89888 A2 1.92911 0.00000 -0.00018 0.00013 -0.00005 1.92906 A3 1.88484 0.00004 0.00002 0.00039 0.00041 1.88525 A4 1.92179 0.00000 0.00031 -0.00021 0.00010 1.92188 A5 1.89908 -0.00001 0.00002 -0.00022 -0.00020 1.89888 A6 1.92911 0.00000 -0.00018 0.00013 -0.00005 1.92906 A7 1.89730 -0.00004 0.00020 -0.00010 0.00010 1.89740 A8 1.83084 0.00002 0.00004 0.00017 0.00021 1.83105 A9 1.87204 0.00000 0.00011 -0.00001 0.00010 1.87214 A10 1.98619 -0.00002 -0.00023 -0.00007 -0.00030 1.98589 A11 1.95489 -0.00001 -0.00001 -0.00010 -0.00011 1.95478 A12 1.91131 0.00001 -0.00002 0.00003 0.00001 1.91132 A13 1.90837 0.00000 0.00010 -0.00002 0.00008 1.90845 A14 1.95490 -0.00001 -0.00001 -0.00010 -0.00011 1.95478 A15 1.91131 0.00001 -0.00002 0.00003 0.00001 1.91132 A16 1.83083 0.00002 0.00004 0.00017 0.00021 1.83105 A17 1.90836 0.00000 0.00010 -0.00002 0.00008 1.90844 A18 1.87203 0.00000 0.00012 -0.00001 0.00011 1.87214 A19 1.98621 -0.00002 -0.00023 -0.00008 -0.00031 1.98590 A20 1.91600 0.00000 -0.00005 0.00000 -0.00005 1.91595 A21 1.90041 -0.00002 -0.00012 -0.00013 -0.00025 1.90016 A22 1.85092 0.00002 0.00008 0.00012 0.00020 1.85112 A23 1.96479 0.00000 0.00003 -0.00006 -0.00002 1.96477 A24 1.93847 -0.00001 -0.00001 0.00002 0.00001 1.93848 A25 1.88933 0.00001 0.00007 0.00005 0.00012 1.88945 A26 1.91600 0.00000 -0.00005 0.00000 -0.00005 1.91595 A27 1.90042 -0.00002 -0.00012 -0.00013 -0.00025 1.90017 A28 1.85092 0.00002 0.00008 0.00012 0.00020 1.85112 A29 1.96479 0.00000 0.00003 -0.00006 -0.00003 1.96477 A30 1.93847 -0.00001 -0.00001 0.00002 0.00001 1.93848 A31 1.88932 0.00001 0.00007 0.00006 0.00013 1.88945 A32 2.12086 -0.00001 -0.00006 -0.00002 -0.00008 2.12079 A33 1.99739 -0.00001 -0.00001 -0.00004 -0.00005 1.99734 A34 2.16493 0.00002 0.00006 0.00006 0.00012 2.16505 A35 1.99739 -0.00001 -0.00001 -0.00004 -0.00005 1.99734 A36 2.12086 -0.00001 -0.00006 -0.00002 -0.00008 2.12079 A37 2.16493 0.00002 0.00006 0.00006 0.00012 2.16505 A38 1.91200 0.00000 -0.00002 0.00003 0.00001 1.91201 A39 1.90626 0.00001 -0.00001 0.00007 0.00006 1.90632 A40 1.90874 -0.00001 0.00001 -0.00002 -0.00002 1.90872 A41 1.86492 0.00000 -0.00008 -0.00001 -0.00009 1.86483 A42 1.93440 0.00000 0.00006 -0.00005 0.00001 1.93442 A43 1.93692 0.00001 0.00004 -0.00001 0.00003 1.93695 A44 1.90874 -0.00001 0.00001 -0.00003 -0.00002 1.90872 A45 1.90626 0.00001 -0.00001 0.00007 0.00006 1.90632 A46 1.91200 0.00000 -0.00002 0.00003 0.00001 1.91201 A47 1.93692 0.00001 0.00004 -0.00001 0.00003 1.93695 A48 1.93440 0.00000 0.00006 -0.00005 0.00001 1.93441 A49 1.86492 0.00000 -0.00008 -0.00001 -0.00009 1.86483 A50 1.89730 -0.00004 0.00020 -0.00010 0.00010 1.89740 D1 2.44091 -0.00001 -0.00109 -0.00134 -0.00243 2.43848 D2 -1.72999 -0.00002 -0.00081 -0.00167 -0.00247 -1.73246 D3 0.38224 0.00000 -0.00113 -0.00118 -0.00231 0.37993 D4 -0.38228 0.00000 0.00114 0.00120 0.00234 -0.37994 D5 -2.44095 0.00001 0.00110 0.00136 0.00246 -2.43850 D6 1.72995 0.00003 0.00082 0.00168 0.00250 1.73245 D7 -0.22885 0.00001 0.00065 0.00073 0.00137 -0.22748 D8 -2.31026 0.00001 0.00059 0.00076 0.00134 -2.30891 D9 1.85985 0.00002 0.00052 0.00084 0.00136 1.86122 D10 -2.02498 -0.00001 -0.00014 -0.00003 -0.00017 -2.02515 D11 2.13800 0.00000 -0.00025 0.00004 -0.00021 2.13779 D12 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00002 D13 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D14 -2.12024 0.00000 -0.00010 0.00008 -0.00002 -2.12026 D15 2.02489 0.00001 0.00016 0.00006 0.00022 2.02511 D16 2.12017 0.00000 0.00012 -0.00006 0.00006 2.12023 D17 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D18 -2.13808 0.00000 0.00027 -0.00002 0.00026 -2.13783 D19 1.06139 -0.00002 0.00013 -0.00024 -0.00011 1.06128 D20 -1.09677 -0.00001 0.00020 -0.00008 0.00012 -1.09666 D21 -3.12633 -0.00002 0.00014 -0.00015 -0.00001 -3.12633 D22 3.10390 0.00000 0.00003 -0.00005 -0.00002 3.10388 D23 0.94573 0.00002 0.00010 0.00011 0.00021 0.94594 D24 -1.08382 0.00000 0.00004 0.00005 0.00008 -1.08373 D25 -1.03127 -0.00001 0.00007 -0.00016 -0.00009 -1.03137 D26 3.09375 0.00001 0.00014 0.00000 0.00013 3.09388 D27 1.06419 0.00000 0.00008 -0.00007 0.00001 1.06420 D28 -3.10386 0.00000 -0.00004 0.00003 0.00000 -3.10387 D29 -0.94569 -0.00002 -0.00011 -0.00012 -0.00023 -0.94592 D30 1.08386 0.00000 -0.00005 -0.00006 -0.00011 1.08375 D31 1.03131 0.00001 -0.00008 0.00015 0.00007 1.03138 D32 -3.09370 -0.00001 -0.00015 -0.00001 -0.00016 -3.09386 D33 -1.06415 0.00000 -0.00009 0.00005 -0.00003 -1.06419 D34 -1.06135 0.00002 -0.00014 0.00023 0.00008 -1.06127 D35 1.09683 0.00001 -0.00022 0.00007 -0.00015 1.09668 D36 3.12637 0.00002 -0.00015 0.00013 -0.00002 3.12635 D37 0.22894 -0.00001 -0.00067 -0.00076 -0.00142 0.22751 D38 2.31034 -0.00001 -0.00061 -0.00078 -0.00139 2.30895 D39 -1.85978 -0.00002 -0.00054 -0.00087 -0.00141 -1.86119 D40 2.14421 -0.00001 -0.00025 -0.00013 -0.00038 2.14383 D41 -0.99655 -0.00001 -0.00012 -0.00008 -0.00020 -0.99675 D42 0.01536 0.00000 -0.00013 0.00000 -0.00013 0.01523 D43 -3.12539 0.00000 0.00000 0.00004 0.00005 -3.12534 D44 -2.13419 0.00001 -0.00019 -0.00002 -0.00021 -2.13441 D45 1.00824 0.00001 -0.00006 0.00002 -0.00004 1.00821 D46 1.08214 -0.00001 -0.00003 -0.00010 -0.00013 1.08202 D47 -3.07826 -0.00001 0.00001 -0.00008 -0.00007 -3.07833 D48 -1.04115 -0.00001 -0.00010 -0.00004 -0.00014 -1.04129 D49 -3.12028 -0.00001 -0.00005 -0.00001 -0.00006 -3.12034 D50 -0.99749 0.00000 -0.00001 0.00000 0.00000 -0.99750 D51 1.03961 0.00000 -0.00012 0.00004 -0.00007 1.03954 D52 -0.95488 -0.00001 0.00004 -0.00004 0.00000 -0.95488 D53 1.16791 0.00000 0.00008 -0.00002 0.00006 1.16797 D54 -3.07817 0.00000 -0.00003 0.00002 -0.00001 -3.07818 D55 0.99654 0.00001 0.00012 0.00009 0.00021 0.99675 D56 -2.14422 0.00001 0.00026 0.00013 0.00039 -2.14383 D57 3.12540 0.00000 -0.00001 -0.00004 -0.00005 3.12535 D58 -0.01537 0.00000 0.00013 0.00000 0.00013 -0.01523 D59 -1.00824 -0.00001 0.00006 -0.00002 0.00004 -1.00820 D60 2.13418 -0.00001 0.00019 0.00003 0.00022 2.13440 D61 1.04119 0.00001 0.00009 0.00003 0.00012 1.04130 D62 3.07829 0.00001 -0.00002 0.00007 0.00005 3.07834 D63 -1.08211 0.00001 0.00002 0.00009 0.00011 -1.08200 D64 -1.03957 0.00000 0.00011 -0.00006 0.00005 -1.03952 D65 0.99753 0.00000 0.00000 -0.00002 -0.00002 0.99752 D66 3.12032 0.00001 0.00004 0.00000 0.00004 3.12036 D67 3.07821 0.00000 0.00002 -0.00003 -0.00001 3.07820 D68 -1.16787 0.00000 -0.00009 0.00001 -0.00008 -1.16795 D69 0.95491 0.00001 -0.00005 0.00003 -0.00002 0.95489 D70 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 3.14073 0.00000 -0.00014 -0.00005 -0.00019 3.14055 D72 -3.14073 0.00000 0.00014 0.00005 0.00019 -3.14055 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D75 -2.10421 -0.00001 0.00000 -0.00006 -0.00006 -2.10427 D76 2.10970 0.00000 0.00003 0.00000 0.00003 2.10973 D77 -2.10976 0.00000 -0.00001 0.00002 0.00001 -2.10975 D78 2.06924 0.00000 -0.00003 -0.00004 -0.00007 2.06917 D79 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D80 2.10415 0.00001 0.00002 0.00008 0.00009 2.10425 D81 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D82 -2.06931 0.00000 0.00004 0.00006 0.00011 -2.06920 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004516 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-2.131343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342261 -0.000161 0.277324 2 8 0 -1.723907 -1.143733 -0.277696 3 6 0 -0.434822 -0.776865 -0.761822 4 6 0 -0.434903 0.777182 -0.761486 5 1 0 -3.402336 -0.000161 -0.003684 6 1 0 -2.241267 -0.000381 1.372426 7 1 0 -0.338292 -1.187607 -1.774456 8 1 0 -0.338397 1.188373 -1.773939 9 6 0 0.732612 -1.294435 0.115406 10 1 0 0.713592 -2.387687 0.149382 11 6 0 0.732467 1.294492 0.115982 12 1 0 0.713324 2.387728 0.150442 13 6 0 0.627479 -0.669656 1.487013 14 1 0 0.557779 -1.278276 2.384545 15 6 0 0.627401 0.669092 1.487311 16 1 0 0.557632 1.277306 2.385112 17 6 0 2.038803 0.778379 -0.556876 18 1 0 2.103737 1.168908 -1.580358 19 1 0 2.903404 1.170034 -0.012584 20 6 0 2.038886 -0.777876 -0.557230 21 1 0 2.903536 -1.169687 -0.013128 22 1 0 2.103847 -1.167933 -1.580891 23 8 0 -1.724035 1.143706 -0.277229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413565 0.000000 3 C 2.306820 1.425030 0.000000 4 C 2.306817 2.363366 1.554046 0.000000 5 H 1.096688 2.049382 3.159775 3.159777 0.000000 6 H 1.099749 2.073118 2.901928 2.901920 1.800489 7 H 3.104146 2.040133 1.097020 2.212653 3.732831 8 H 3.104153 3.097919 2.212654 1.097020 3.732846 9 C 3.340091 2.492334 1.549294 2.534487 4.334412 10 H 3.880064 2.769697 2.178049 3.487853 4.760733 11 C 3.340077 3.483346 2.534487 1.549294 4.334403 12 H 3.880041 4.312147 3.487852 2.178049 4.760717 13 C 3.275809 2.977913 2.489425 2.877107 4.348541 14 H 3.805810 3.508806 3.337109 3.886880 4.797888 15 C 3.275799 3.454017 2.877101 2.489430 4.348534 16 H 3.805794 4.261150 3.886873 3.337114 4.797876 17 C 4.527222 4.234436 2.929097 2.482154 5.524323 18 H 4.958287 4.657907 3.301563 2.696051 5.845465 19 H 5.382417 5.180329 3.936436 3.443759 6.413408 20 C 4.527226 3.790858 2.482155 2.929088 5.524324 21 H 5.382429 4.635072 3.443761 3.936433 6.413416 22 H 4.958280 4.043588 2.696044 3.301537 5.845454 23 O 1.413565 2.287439 2.363365 1.425029 2.049379 6 7 8 9 10 6 H 0.000000 7 H 3.864412 0.000000 8 H 3.864410 2.375979 0.000000 9 C 3.478309 2.174816 3.298639 0.000000 10 H 3.990772 2.499561 4.194526 1.093946 0.000000 11 C 3.478282 3.298650 2.174813 2.588927 3.682380 12 H 3.990729 4.194537 2.499562 3.682380 4.775415 13 C 2.948010 3.440664 3.875435 1.510863 2.179061 14 H 3.239145 4.255402 4.917365 2.275921 2.500205 15 C 2.947991 3.875437 3.440664 2.397630 3.337871 16 H 3.239113 4.917365 4.255407 3.434535 4.295927 17 C 4.758958 3.316350 2.701929 2.540601 3.504135 18 H 5.381936 3.399167 2.449871 3.289933 4.192121 19 H 5.454885 4.378499 3.689442 3.286689 4.180776 20 C 4.758969 2.701942 3.316322 1.557441 2.201635 21 H 5.454909 3.689450 4.378473 2.178300 2.511132 22 H 5.381940 2.449877 3.399118 2.184883 2.532677 23 O 2.073120 3.097901 2.040130 3.483361 4.312165 11 12 13 14 15 11 C 0.000000 12 H 1.093946 0.000000 13 C 2.397630 3.337872 0.000000 14 H 3.434535 4.295928 1.086665 0.000000 15 C 1.510863 2.179062 1.338747 2.145255 0.000000 16 H 2.275921 2.500206 2.145255 2.555582 1.086665 17 C 1.557442 2.201635 2.875087 3.882682 2.486504 18 H 2.184885 2.532674 3.868905 4.909089 3.440927 19 H 2.178299 2.511136 3.288326 4.152398 2.771429 20 C 2.540601 3.504135 2.486506 3.331384 2.875092 21 H 3.286699 4.180787 2.771442 3.356069 3.288345 22 H 3.289924 4.192110 3.440927 4.257603 3.868904 23 O 2.492339 2.769695 3.454048 4.261187 2.977937 16 17 18 19 20 16 H 0.000000 17 C 3.331381 0.000000 18 H 4.257599 1.097381 0.000000 19 H 3.356055 1.094158 1.759939 0.000000 20 C 3.882688 1.556255 2.200220 2.199633 0.000000 21 H 4.152421 2.199633 2.926588 2.339721 1.094158 22 H 4.909089 2.200220 2.336841 2.926596 1.097381 23 O 3.508833 3.790860 4.043590 4.635075 4.234437 21 22 23 21 H 0.000000 22 H 1.759939 0.000000 23 O 5.180342 4.657885 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342949 -0.000001 0.284545 2 8 0 -1.727343 -1.143720 -0.273222 3 6 0 -0.440596 -0.777017 -0.763652 4 6 0 -0.440597 0.777029 -0.763638 5 1 0 -3.404371 -0.000005 0.008666 6 1 0 -2.236661 0.000000 1.379146 7 1 0 -0.348984 -1.187974 -1.776655 8 1 0 -0.348968 1.188006 -1.776631 9 6 0 0.731041 -1.294465 0.108028 10 1 0 0.712131 -2.387710 0.142322 11 6 0 0.731028 1.294462 0.108068 12 1 0 0.712106 2.387706 0.142393 13 6 0 0.632572 -0.669396 1.479998 14 1 0 0.567183 -1.277828 2.377982 15 6 0 0.632563 0.669351 1.480018 16 1 0 0.567166 1.277755 2.378021 17 6 0 2.034069 0.778143 -0.570992 18 1 0 2.094072 1.168457 -1.594858 19 1 0 2.901311 1.169867 -0.030969 20 6 0 2.034072 -0.778112 -0.571024 21 1 0 2.901323 -1.169855 -0.031028 22 1 0 2.094063 -1.168384 -1.594906 23 8 0 -1.727355 1.143720 -0.273228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0402467 1.1623721 1.0594377 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9100356158 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000059 0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585730104 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007876 -0.000000040 -0.000036994 2 8 -0.000038557 0.000011326 0.000052469 3 6 0.000037665 0.000071153 -0.000005208 4 6 0.000037673 -0.000071249 -0.000005561 5 1 -0.000014593 -0.000000108 0.000047509 6 1 -0.000000951 0.000000088 0.000016175 7 1 -0.000005098 0.000005976 0.000007647 8 1 -0.000005182 -0.000006139 0.000007586 9 6 -0.000000325 -0.000019694 -0.000054757 10 1 -0.000001221 0.000012955 0.000001754 11 6 -0.000000479 0.000019807 -0.000054804 12 1 -0.000001141 -0.000012974 0.000001807 13 6 0.000009167 0.000038005 0.000016333 14 1 0.000016291 -0.000009119 0.000002877 15 6 0.000009267 -0.000037981 0.000016274 16 1 0.000016302 0.000009099 0.000002894 17 6 0.000006242 0.000024427 -0.000002029 18 1 -0.000013357 -0.000002566 -0.000010114 19 1 -0.000007075 -0.000003221 -0.000022318 20 6 0.000006172 -0.000024406 -0.000002370 21 1 -0.000007063 0.000003198 -0.000022211 22 1 -0.000013275 0.000002628 -0.000010006 23 8 -0.000038339 -0.000011166 0.000053044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071249 RMS 0.000024260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058612 RMS 0.000009897 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 5.17D-08 DEPred=-2.13D-07 R=-2.42D-01 Trust test=-2.42D-01 RLast= 6.99D-03 DXMaxT set to 2.52D-01 ITU= -1 0 1 1 1 1 0 Eigenvalues --- 0.00365 0.00494 0.00626 0.01165 0.01621 Eigenvalues --- 0.01839 0.01963 0.03017 0.03160 0.03710 Eigenvalues --- 0.04256 0.04475 0.04603 0.04841 0.04894 Eigenvalues --- 0.04943 0.05026 0.05579 0.06534 0.06951 Eigenvalues --- 0.07565 0.07607 0.07738 0.07950 0.08386 Eigenvalues --- 0.08494 0.08844 0.09638 0.10140 0.10386 Eigenvalues --- 0.11747 0.12150 0.12464 0.14661 0.16000 Eigenvalues --- 0.16846 0.18525 0.20337 0.24229 0.24899 Eigenvalues --- 0.25537 0.25848 0.27372 0.28067 0.28486 Eigenvalues --- 0.30143 0.32878 0.32909 0.33017 0.33149 Eigenvalues --- 0.33190 0.33208 0.33340 0.33378 0.33901 Eigenvalues --- 0.34510 0.34974 0.35933 0.36216 0.36334 Eigenvalues --- 0.39093 0.39361 0.51155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.07136841D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17390 -0.07383 -0.18669 0.08241 0.00421 Iteration 1 RMS(Cart)= 0.00016291 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67125 -0.00002 0.00004 -0.00007 -0.00003 2.67122 R2 2.07244 0.00001 -0.00005 0.00007 0.00002 2.07246 R3 2.07822 0.00000 -0.00009 0.00008 -0.00001 2.07821 R4 2.67125 -0.00002 0.00004 -0.00007 -0.00003 2.67122 R5 2.69292 0.00005 0.00008 0.00004 0.00012 2.69304 R6 2.93672 -0.00006 -0.00019 -0.00011 -0.00030 2.93642 R7 2.07307 0.00000 -0.00004 0.00003 -0.00001 2.07306 R8 2.92774 -0.00001 0.00000 -0.00005 -0.00005 2.92769 R9 2.07307 0.00000 -0.00004 0.00003 -0.00001 2.07306 R10 2.92774 -0.00001 0.00000 -0.00005 -0.00005 2.92769 R11 2.69291 0.00005 0.00008 0.00004 0.00012 2.69304 R12 2.06726 -0.00001 -0.00004 -0.00001 -0.00004 2.06722 R13 2.85512 0.00002 0.00006 0.00004 0.00010 2.85522 R14 2.94314 -0.00001 -0.00003 -0.00001 -0.00004 2.94310 R15 2.06726 -0.00001 -0.00004 -0.00001 -0.00004 2.06722 R16 2.85512 0.00002 0.00006 0.00004 0.00010 2.85522 R17 2.94314 -0.00001 -0.00003 -0.00001 -0.00004 2.94310 R18 2.05350 0.00001 0.00003 0.00000 0.00003 2.05353 R19 2.52987 -0.00002 -0.00003 -0.00002 -0.00004 2.52982 R20 2.05350 0.00001 0.00003 0.00000 0.00003 2.05353 R21 2.07375 0.00000 -0.00001 0.00000 -0.00001 2.07374 R22 2.06766 -0.00001 -0.00002 -0.00001 -0.00003 2.06763 R23 2.94090 0.00001 0.00000 0.00005 0.00005 2.94094 R24 2.06766 -0.00001 -0.00002 -0.00001 -0.00003 2.06763 R25 2.07375 0.00000 -0.00001 0.00000 -0.00001 2.07374 A1 1.89888 0.00002 0.00004 0.00008 0.00012 1.89900 A2 1.92906 0.00000 -0.00008 0.00001 -0.00006 1.92899 A3 1.88525 -0.00001 0.00004 0.00001 0.00005 1.88530 A4 1.92188 -0.00002 0.00004 -0.00019 -0.00015 1.92174 A5 1.89888 0.00002 0.00004 0.00008 0.00012 1.89900 A6 1.92906 0.00000 -0.00008 0.00001 -0.00007 1.92899 A7 1.89740 0.00001 0.00003 0.00005 0.00008 1.89748 A8 1.83105 0.00000 0.00005 0.00000 0.00005 1.83110 A9 1.87214 0.00000 0.00000 0.00007 0.00008 1.87222 A10 1.98589 0.00000 0.00000 -0.00008 -0.00009 1.98581 A11 1.95478 0.00000 -0.00007 0.00002 -0.00005 1.95474 A12 1.91132 0.00001 0.00001 0.00003 0.00004 1.91137 A13 1.90845 -0.00001 -0.00001 -0.00003 -0.00004 1.90841 A14 1.95478 0.00000 -0.00007 0.00002 -0.00005 1.95474 A15 1.91132 0.00001 0.00001 0.00003 0.00004 1.91137 A16 1.83105 0.00000 0.00005 0.00000 0.00005 1.83110 A17 1.90844 -0.00001 -0.00001 -0.00003 -0.00003 1.90841 A18 1.87214 0.00000 0.00001 0.00007 0.00008 1.87221 A19 1.98590 0.00000 0.00000 -0.00009 -0.00009 1.98581 A20 1.91595 0.00000 -0.00002 0.00003 0.00001 1.91596 A21 1.90016 0.00000 -0.00003 -0.00005 -0.00007 1.90009 A22 1.85112 0.00000 0.00007 0.00000 0.00007 1.85119 A23 1.96477 0.00000 -0.00001 -0.00003 -0.00005 1.96472 A24 1.93848 0.00000 0.00000 0.00004 0.00004 1.93852 A25 1.88945 0.00000 -0.00001 0.00002 0.00001 1.88946 A26 1.91595 0.00000 -0.00002 0.00003 0.00001 1.91596 A27 1.90017 0.00000 -0.00003 -0.00005 -0.00008 1.90009 A28 1.85112 0.00000 0.00007 0.00000 0.00008 1.85119 A29 1.96477 0.00000 -0.00001 -0.00004 -0.00005 1.96472 A30 1.93848 0.00000 0.00000 0.00004 0.00004 1.93852 A31 1.88945 0.00000 -0.00001 0.00002 0.00001 1.88945 A32 2.12079 0.00000 -0.00005 0.00001 -0.00004 2.12075 A33 1.99734 0.00000 -0.00003 0.00000 -0.00002 1.99732 A34 2.16505 0.00001 0.00008 -0.00001 0.00006 2.16512 A35 1.99734 0.00000 -0.00003 0.00000 -0.00002 1.99732 A36 2.12079 0.00000 -0.00005 0.00001 -0.00004 2.12075 A37 2.16505 0.00001 0.00008 -0.00001 0.00006 2.16512 A38 1.91201 0.00000 -0.00002 0.00002 -0.00001 1.91201 A39 1.90632 0.00000 0.00003 -0.00001 0.00001 1.90633 A40 1.90872 0.00000 -0.00002 0.00000 -0.00002 1.90870 A41 1.86483 0.00000 -0.00003 0.00004 0.00001 1.86483 A42 1.93442 0.00000 0.00002 -0.00003 -0.00002 1.93440 A43 1.93695 0.00000 0.00003 -0.00001 0.00002 1.93697 A44 1.90872 0.00000 -0.00002 0.00000 -0.00002 1.90870 A45 1.90632 0.00000 0.00003 -0.00001 0.00001 1.90633 A46 1.91201 0.00000 -0.00002 0.00002 0.00000 1.91201 A47 1.93695 0.00000 0.00003 -0.00001 0.00002 1.93697 A48 1.93441 0.00000 0.00002 -0.00003 -0.00002 1.93440 A49 1.86483 0.00000 -0.00003 0.00004 0.00001 1.86483 A50 1.89740 0.00001 0.00003 0.00006 0.00008 1.89748 D1 2.43848 0.00001 -0.00038 -0.00011 -0.00049 2.43799 D2 -1.73246 0.00000 -0.00036 -0.00028 -0.00064 -1.73310 D3 0.37993 -0.00001 -0.00047 -0.00025 -0.00072 0.37920 D4 -0.37994 0.00001 0.00047 0.00026 0.00073 -0.37921 D5 -2.43850 -0.00001 0.00039 0.00011 0.00050 -2.43799 D6 1.73245 0.00000 0.00036 0.00029 0.00065 1.73310 D7 -0.22748 0.00000 0.00027 0.00015 0.00042 -0.22706 D8 -2.30891 0.00001 0.00032 0.00009 0.00041 -2.30850 D9 1.86122 0.00001 0.00032 0.00013 0.00046 1.86167 D10 -2.02515 0.00000 0.00000 -0.00008 -0.00008 -2.02523 D11 2.13779 0.00000 0.00004 -0.00008 -0.00004 2.13775 D12 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D13 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D14 -2.12026 0.00000 0.00005 0.00001 0.00005 -2.12021 D15 2.02511 0.00000 0.00001 0.00010 0.00011 2.02522 D16 2.12023 0.00000 -0.00004 0.00000 -0.00004 2.12020 D17 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D18 -2.13783 0.00000 -0.00003 0.00009 0.00006 -2.13776 D19 1.06128 0.00000 -0.00008 -0.00001 -0.00010 1.06119 D20 -1.09666 0.00000 -0.00004 0.00004 0.00001 -1.09665 D21 -3.12633 0.00000 -0.00005 0.00005 0.00000 -3.12634 D22 3.10388 0.00000 -0.00001 -0.00005 -0.00006 3.10383 D23 0.94594 0.00000 0.00004 0.00001 0.00005 0.94599 D24 -1.08373 0.00000 0.00003 0.00001 0.00004 -1.08370 D25 -1.03137 0.00000 -0.00008 -0.00003 -0.00011 -1.03148 D26 3.09388 0.00000 -0.00004 0.00003 -0.00001 3.09387 D27 1.06420 0.00000 -0.00005 0.00003 -0.00002 1.06419 D28 -3.10387 0.00000 0.00000 0.00004 0.00005 -3.10382 D29 -0.94592 0.00000 -0.00005 -0.00001 -0.00006 -0.94598 D30 1.08375 0.00000 -0.00003 -0.00001 -0.00005 1.08370 D31 1.03138 0.00000 0.00008 0.00002 0.00010 1.03148 D32 -3.09386 0.00000 0.00003 -0.00004 0.00000 -3.09386 D33 -1.06419 0.00000 0.00004 -0.00004 0.00001 -1.06418 D34 -1.06127 0.00000 0.00008 0.00001 0.00009 -1.06118 D35 1.09668 0.00000 0.00003 -0.00005 -0.00002 1.09666 D36 3.12635 0.00000 0.00004 -0.00005 -0.00001 3.12634 D37 0.22751 0.00000 -0.00028 -0.00016 -0.00044 0.22707 D38 2.30895 -0.00001 -0.00033 -0.00010 -0.00043 2.30852 D39 -1.86119 -0.00001 -0.00033 -0.00014 -0.00048 -1.86166 D40 2.14383 0.00000 -0.00011 0.00008 -0.00003 2.14379 D41 -0.99675 0.00000 -0.00002 0.00000 -0.00002 -0.99677 D42 0.01523 0.00000 -0.00005 0.00009 0.00004 0.01527 D43 -3.12534 0.00000 0.00003 0.00002 0.00006 -3.12529 D44 -2.13441 0.00000 -0.00004 0.00006 0.00002 -2.13438 D45 1.00821 0.00001 0.00004 -0.00001 0.00003 1.00824 D46 1.08202 -0.00001 -0.00005 -0.00004 -0.00009 1.08193 D47 -3.07833 0.00000 -0.00001 -0.00006 -0.00007 -3.07839 D48 -1.04129 0.00000 -0.00005 -0.00001 -0.00005 -1.04134 D49 -3.12034 0.00000 -0.00003 0.00002 -0.00001 -3.12036 D50 -0.99750 0.00000 0.00001 -0.00001 0.00001 -0.99749 D51 1.03954 0.00000 -0.00002 0.00005 0.00002 1.03956 D52 -0.95488 -0.00001 -0.00005 0.00001 -0.00004 -0.95492 D53 1.16797 0.00000 -0.00001 -0.00001 -0.00002 1.16794 D54 -3.07818 0.00000 -0.00005 0.00004 -0.00001 -3.07819 D55 0.99675 0.00000 0.00002 -0.00001 0.00002 0.99677 D56 -2.14383 0.00000 0.00011 -0.00007 0.00003 -2.14380 D57 3.12535 0.00000 -0.00003 -0.00003 -0.00006 3.12529 D58 -0.01523 0.00000 0.00005 -0.00009 -0.00004 -0.01527 D59 -1.00820 -0.00001 -0.00005 0.00001 -0.00004 -1.00824 D60 2.13440 0.00000 0.00004 -0.00006 -0.00002 2.13438 D61 1.04130 0.00000 0.00004 0.00000 0.00004 1.04135 D62 3.07834 0.00000 0.00000 0.00005 0.00006 3.07840 D63 -1.08200 0.00001 0.00005 0.00003 0.00008 -1.08192 D64 -1.03952 0.00000 0.00002 -0.00005 -0.00003 -1.03955 D65 0.99752 0.00000 -0.00002 0.00000 -0.00002 0.99750 D66 3.12036 0.00000 0.00003 -0.00002 0.00000 3.12036 D67 3.07820 0.00000 0.00004 -0.00004 0.00000 3.07820 D68 -1.16795 0.00000 0.00000 0.00001 0.00001 -1.16794 D69 0.95489 0.00001 0.00005 -0.00001 0.00003 0.95493 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 3.14055 0.00000 -0.00009 0.00007 -0.00002 3.14053 D72 -3.14055 0.00000 0.00009 -0.00007 0.00002 -3.14053 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D75 -2.10427 0.00000 -0.00004 0.00003 -0.00001 -2.10428 D76 2.10973 0.00000 -0.00003 0.00000 -0.00002 2.10971 D77 -2.10975 0.00000 0.00003 0.00000 0.00004 -2.10971 D78 2.06917 0.00000 -0.00001 0.00003 0.00002 2.06919 D79 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D80 2.10425 0.00000 0.00005 -0.00002 0.00003 2.10427 D81 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D82 -2.06920 0.00000 0.00002 -0.00002 0.00000 -2.06920 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001377 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-3.941364D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4136 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,23) 1.4136 -DE/DX = 0.0 ! ! R5 R(2,3) 1.425 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.554 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.097 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,8) 1.097 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,23) 1.425 -DE/DX = 0.0001 ! ! R12 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(9,13) 1.5109 -DE/DX = 0.0 ! ! R14 R(9,20) 1.5574 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(11,15) 1.5109 -DE/DX = 0.0 ! ! R17 R(11,17) 1.5574 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0867 -DE/DX = 0.0 ! ! R19 R(13,15) 1.3387 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0867 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0974 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0942 -DE/DX = 0.0 ! ! R23 R(17,20) 1.5563 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0942 -DE/DX = 0.0 ! ! R25 R(20,22) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.798 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.5268 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.0168 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.1158 -DE/DX = 0.0 ! ! A5 A(5,1,23) 108.7978 -DE/DX = 0.0 ! ! A6 A(6,1,23) 110.527 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.7131 -DE/DX = 0.0 ! ! A8 A(2,3,4) 104.9115 -DE/DX = 0.0 ! ! A9 A(2,3,7) 107.2658 -DE/DX = 0.0 ! ! A10 A(2,3,9) 113.7832 -DE/DX = 0.0 ! ! A11 A(4,3,7) 112.0008 -DE/DX = 0.0 ! ! A12 A(4,3,9) 109.5108 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.3459 -DE/DX = 0.0 ! ! A14 A(3,4,8) 112.0009 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.5108 -DE/DX = 0.0 ! ! A16 A(3,4,23) 104.9114 -DE/DX = 0.0 ! ! A17 A(8,4,11) 109.3457 -DE/DX = 0.0 ! ! A18 A(8,4,23) 107.2656 -DE/DX = 0.0 ! ! A19 A(11,4,23) 113.7837 -DE/DX = 0.0 ! ! A20 A(3,9,10) 109.7758 -DE/DX = 0.0 ! ! A21 A(3,9,13) 108.8714 -DE/DX = 0.0 ! ! A22 A(3,9,20) 106.0614 -DE/DX = 0.0 ! ! A23 A(10,9,13) 112.5728 -DE/DX = 0.0 ! ! A24 A(10,9,20) 111.0668 -DE/DX = 0.0 ! ! A25 A(13,9,20) 108.2575 -DE/DX = 0.0 ! ! A26 A(4,11,12) 109.7757 -DE/DX = 0.0 ! ! A27 A(4,11,15) 108.8716 -DE/DX = 0.0 ! ! A28 A(4,11,17) 106.0613 -DE/DX = 0.0 ! ! A29 A(12,11,15) 112.5729 -DE/DX = 0.0 ! ! A30 A(12,11,17) 111.0669 -DE/DX = 0.0 ! ! A31 A(15,11,17) 108.2573 -DE/DX = 0.0 ! ! A32 A(9,13,14) 121.5121 -DE/DX = 0.0 ! ! A33 A(9,13,15) 114.4394 -DE/DX = 0.0 ! ! A34 A(14,13,15) 124.0485 -DE/DX = 0.0 ! ! A35 A(11,15,13) 114.4394 -DE/DX = 0.0 ! ! A36 A(11,15,16) 121.5121 -DE/DX = 0.0 ! ! A37 A(13,15,16) 124.0485 -DE/DX = 0.0 ! ! A38 A(11,17,18) 109.5503 -DE/DX = 0.0 ! ! A39 A(11,17,19) 109.2239 -DE/DX = 0.0 ! ! A40 A(11,17,20) 109.3616 -DE/DX = 0.0 ! ! A41 A(18,17,19) 106.8467 -DE/DX = 0.0 ! ! A42 A(18,17,20) 110.8338 -DE/DX = 0.0 ! ! A43 A(19,17,20) 110.9788 -DE/DX = 0.0 ! ! A44 A(9,20,17) 109.3616 -DE/DX = 0.0 ! ! A45 A(9,20,21) 109.2241 -DE/DX = 0.0 ! ! A46 A(9,20,22) 109.5501 -DE/DX = 0.0 ! ! A47 A(17,20,21) 110.9788 -DE/DX = 0.0 ! ! A48 A(17,20,22) 110.8338 -DE/DX = 0.0 ! ! A49 A(21,20,22) 106.8467 -DE/DX = 0.0 ! ! A50 A(1,23,4) 108.713 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 139.7146 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -99.2629 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 21.7683 -DE/DX = 0.0 ! ! D4 D(2,1,23,4) -21.7691 -DE/DX = 0.0 ! ! D5 D(5,1,23,4) -139.7156 -DE/DX = 0.0 ! ! D6 D(6,1,23,4) 99.262 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -13.0335 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -132.291 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 106.6399 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -116.0325 -DE/DX = 0.0 ! ! D11 D(2,3,4,11) 122.4864 -DE/DX = 0.0 ! ! D12 D(2,3,4,23) -0.0012 -DE/DX = 0.0 ! ! D13 D(7,3,4,8) -0.001 -DE/DX = 0.0 ! ! D14 D(7,3,4,11) -121.482 -DE/DX = 0.0 ! ! D15 D(7,3,4,23) 116.0303 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 121.4803 -DE/DX = 0.0 ! ! D17 D(9,3,4,11) -0.0008 -DE/DX = 0.0 ! ! D18 D(9,3,4,23) -122.4884 -DE/DX = 0.0 ! ! D19 D(2,3,9,10) 60.8071 -DE/DX = 0.0 ! ! D20 D(2,3,9,13) -62.8338 -DE/DX = 0.0 ! ! D21 D(2,3,9,20) -179.1256 -DE/DX = 0.0 ! ! D22 D(4,3,9,10) 177.8394 -DE/DX = 0.0 ! ! D23 D(4,3,9,13) 54.1985 -DE/DX = 0.0 ! ! D24 D(4,3,9,20) -62.0934 -DE/DX = 0.0 ! ! D25 D(7,3,9,10) -59.0929 -DE/DX = 0.0 ! ! D26 D(7,3,9,13) 177.2662 -DE/DX = 0.0 ! ! D27 D(7,3,9,20) 60.9743 -DE/DX = 0.0 ! ! D28 D(3,4,11,12) -177.8385 -DE/DX = 0.0 ! ! D29 D(3,4,11,15) -54.1974 -DE/DX = 0.0 ! ! D30 D(3,4,11,17) 62.0943 -DE/DX = 0.0 ! ! D31 D(8,4,11,12) 59.0938 -DE/DX = 0.0 ! ! D32 D(8,4,11,15) -177.2651 -DE/DX = 0.0 ! ! D33 D(8,4,11,17) -60.9733 -DE/DX = 0.0 ! ! D34 D(23,4,11,12) -60.8061 -DE/DX = 0.0 ! ! D35 D(23,4,11,15) 62.835 -DE/DX = 0.0 ! ! D36 D(23,4,11,17) 179.1268 -DE/DX = 0.0 ! ! D37 D(3,4,23,1) 13.0355 -DE/DX = 0.0 ! ! D38 D(8,4,23,1) 132.293 -DE/DX = 0.0 ! ! D39 D(11,4,23,1) -106.6381 -DE/DX = 0.0 ! ! D40 D(3,9,13,14) 122.8322 -DE/DX = 0.0 ! ! D41 D(3,9,13,15) -57.1095 -DE/DX = 0.0 ! ! D42 D(10,9,13,14) 0.8726 -DE/DX = 0.0 ! ! D43 D(10,9,13,15) -179.069 -DE/DX = 0.0 ! ! D44 D(20,9,13,14) -122.2924 -DE/DX = 0.0 ! ! D45 D(20,9,13,15) 57.7659 -DE/DX = 0.0 ! ! D46 D(3,9,20,17) 61.9949 -DE/DX = 0.0 ! ! D47 D(3,9,20,21) -176.3751 -DE/DX = 0.0 ! ! D48 D(3,9,20,22) -59.6615 -DE/DX = 0.0 ! ! D49 D(10,9,20,17) -178.7825 -DE/DX = 0.0 ! ! D50 D(10,9,20,21) -57.1525 -DE/DX = 0.0 ! ! D51 D(10,9,20,22) 59.5611 -DE/DX = 0.0 ! ! D52 D(13,9,20,17) -54.7105 -DE/DX = 0.0 ! ! D53 D(13,9,20,21) 66.9195 -DE/DX = 0.0 ! ! D54 D(13,9,20,22) -176.3669 -DE/DX = 0.0 ! ! D55 D(4,11,15,13) 57.1096 -DE/DX = 0.0 ! ! D56 D(4,11,15,16) -122.8324 -DE/DX = 0.0 ! ! D57 D(12,11,15,13) 179.0692 -DE/DX = 0.0 ! ! D58 D(12,11,15,16) -0.8727 -DE/DX = 0.0 ! ! D59 D(17,11,15,13) -57.7658 -DE/DX = 0.0 ! ! D60 D(17,11,15,16) 122.2923 -DE/DX = 0.0 ! ! D61 D(4,11,17,18) 59.6623 -DE/DX = 0.0 ! ! D62 D(4,11,17,19) 176.3759 -DE/DX = 0.0 ! ! D63 D(4,11,17,20) -61.9943 -DE/DX = 0.0 ! ! D64 D(12,11,17,18) -59.5602 -DE/DX = 0.0 ! ! D65 D(12,11,17,19) 57.1534 -DE/DX = 0.0 ! ! D66 D(12,11,17,20) 178.7832 -DE/DX = 0.0 ! ! D67 D(15,11,17,18) 176.3679 -DE/DX = 0.0 ! ! D68 D(15,11,17,19) -66.9185 -DE/DX = 0.0 ! ! D69 D(15,11,17,20) 54.7113 -DE/DX = 0.0 ! ! D70 D(9,13,15,11) -0.0002 -DE/DX = 0.0 ! ! D71 D(9,13,15,16) 179.94 -DE/DX = 0.0 ! ! D72 D(14,13,15,11) -179.9402 -DE/DX = 0.0 ! ! D73 D(14,13,15,16) 0.0001 -DE/DX = 0.0 ! ! D74 D(11,17,20,9) -0.0006 -DE/DX = 0.0 ! ! D75 D(11,17,20,21) -120.5658 -DE/DX = 0.0 ! ! D76 D(11,17,20,22) 120.8784 -DE/DX = 0.0 ! ! D77 D(18,17,20,9) -120.8798 -DE/DX = 0.0 ! ! D78 D(18,17,20,21) 118.555 -DE/DX = 0.0 ! ! D79 D(18,17,20,22) -0.0008 -DE/DX = 0.0 ! ! D80 D(19,17,20,9) 120.5645 -DE/DX = 0.0 ! ! D81 D(19,17,20,21) -0.0008 -DE/DX = 0.0 ! ! D82 D(19,17,20,22) -118.5565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342261 -0.000161 0.277324 2 8 0 -1.723907 -1.143733 -0.277696 3 6 0 -0.434822 -0.776865 -0.761822 4 6 0 -0.434903 0.777182 -0.761486 5 1 0 -3.402336 -0.000161 -0.003684 6 1 0 -2.241267 -0.000381 1.372426 7 1 0 -0.338292 -1.187607 -1.774456 8 1 0 -0.338397 1.188373 -1.773939 9 6 0 0.732612 -1.294435 0.115406 10 1 0 0.713592 -2.387687 0.149382 11 6 0 0.732467 1.294492 0.115982 12 1 0 0.713324 2.387728 0.150442 13 6 0 0.627479 -0.669656 1.487013 14 1 0 0.557779 -1.278276 2.384545 15 6 0 0.627401 0.669092 1.487311 16 1 0 0.557632 1.277306 2.385112 17 6 0 2.038803 0.778379 -0.556876 18 1 0 2.103737 1.168908 -1.580358 19 1 0 2.903404 1.170034 -0.012584 20 6 0 2.038886 -0.777876 -0.557230 21 1 0 2.903536 -1.169687 -0.013128 22 1 0 2.103847 -1.167933 -1.580891 23 8 0 -1.724035 1.143706 -0.277229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413565 0.000000 3 C 2.306820 1.425030 0.000000 4 C 2.306817 2.363366 1.554046 0.000000 5 H 1.096688 2.049382 3.159775 3.159777 0.000000 6 H 1.099749 2.073118 2.901928 2.901920 1.800489 7 H 3.104146 2.040133 1.097020 2.212653 3.732831 8 H 3.104153 3.097919 2.212654 1.097020 3.732846 9 C 3.340091 2.492334 1.549294 2.534487 4.334412 10 H 3.880064 2.769697 2.178049 3.487853 4.760733 11 C 3.340077 3.483346 2.534487 1.549294 4.334403 12 H 3.880041 4.312147 3.487852 2.178049 4.760717 13 C 3.275809 2.977913 2.489425 2.877107 4.348541 14 H 3.805810 3.508806 3.337109 3.886880 4.797888 15 C 3.275799 3.454017 2.877101 2.489430 4.348534 16 H 3.805794 4.261150 3.886873 3.337114 4.797876 17 C 4.527222 4.234436 2.929097 2.482154 5.524323 18 H 4.958287 4.657907 3.301563 2.696051 5.845465 19 H 5.382417 5.180329 3.936436 3.443759 6.413408 20 C 4.527226 3.790858 2.482155 2.929088 5.524324 21 H 5.382429 4.635072 3.443761 3.936433 6.413416 22 H 4.958280 4.043588 2.696044 3.301537 5.845454 23 O 1.413565 2.287439 2.363365 1.425029 2.049379 6 7 8 9 10 6 H 0.000000 7 H 3.864412 0.000000 8 H 3.864410 2.375979 0.000000 9 C 3.478309 2.174816 3.298639 0.000000 10 H 3.990772 2.499561 4.194526 1.093946 0.000000 11 C 3.478282 3.298650 2.174813 2.588927 3.682380 12 H 3.990729 4.194537 2.499562 3.682380 4.775415 13 C 2.948010 3.440664 3.875435 1.510863 2.179061 14 H 3.239145 4.255402 4.917365 2.275921 2.500205 15 C 2.947991 3.875437 3.440664 2.397630 3.337871 16 H 3.239113 4.917365 4.255407 3.434535 4.295927 17 C 4.758958 3.316350 2.701929 2.540601 3.504135 18 H 5.381936 3.399167 2.449871 3.289933 4.192121 19 H 5.454885 4.378499 3.689442 3.286689 4.180776 20 C 4.758969 2.701942 3.316322 1.557441 2.201635 21 H 5.454909 3.689450 4.378473 2.178300 2.511132 22 H 5.381940 2.449877 3.399118 2.184883 2.532677 23 O 2.073120 3.097901 2.040130 3.483361 4.312165 11 12 13 14 15 11 C 0.000000 12 H 1.093946 0.000000 13 C 2.397630 3.337872 0.000000 14 H 3.434535 4.295928 1.086665 0.000000 15 C 1.510863 2.179062 1.338747 2.145255 0.000000 16 H 2.275921 2.500206 2.145255 2.555582 1.086665 17 C 1.557442 2.201635 2.875087 3.882682 2.486504 18 H 2.184885 2.532674 3.868905 4.909089 3.440927 19 H 2.178299 2.511136 3.288326 4.152398 2.771429 20 C 2.540601 3.504135 2.486506 3.331384 2.875092 21 H 3.286699 4.180787 2.771442 3.356069 3.288345 22 H 3.289924 4.192110 3.440927 4.257603 3.868904 23 O 2.492339 2.769695 3.454048 4.261187 2.977937 16 17 18 19 20 16 H 0.000000 17 C 3.331381 0.000000 18 H 4.257599 1.097381 0.000000 19 H 3.356055 1.094158 1.759939 0.000000 20 C 3.882688 1.556255 2.200220 2.199633 0.000000 21 H 4.152421 2.199633 2.926588 2.339721 1.094158 22 H 4.909089 2.200220 2.336841 2.926596 1.097381 23 O 3.508833 3.790860 4.043590 4.635075 4.234437 21 22 23 21 H 0.000000 22 H 1.759939 0.000000 23 O 5.180342 4.657885 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342949 -0.000001 0.284545 2 8 0 -1.727343 -1.143720 -0.273222 3 6 0 -0.440596 -0.777017 -0.763652 4 6 0 -0.440597 0.777029 -0.763638 5 1 0 -3.404371 -0.000005 0.008666 6 1 0 -2.236661 0.000000 1.379146 7 1 0 -0.348984 -1.187974 -1.776655 8 1 0 -0.348968 1.188006 -1.776631 9 6 0 0.731041 -1.294465 0.108028 10 1 0 0.712131 -2.387710 0.142322 11 6 0 0.731028 1.294462 0.108068 12 1 0 0.712106 2.387706 0.142393 13 6 0 0.632572 -0.669396 1.479998 14 1 0 0.567183 -1.277828 2.377982 15 6 0 0.632563 0.669351 1.480018 16 1 0 0.567166 1.277755 2.378021 17 6 0 2.034069 0.778143 -0.570992 18 1 0 2.094072 1.168457 -1.594858 19 1 0 2.901311 1.169867 -0.030969 20 6 0 2.034072 -0.778112 -0.571024 21 1 0 2.901323 -1.169855 -0.031028 22 1 0 2.094063 -1.168384 -1.594906 23 8 0 -1.727355 1.143720 -0.273228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0402467 1.1623721 1.0594377 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14802 -19.14801 -10.27029 -10.23772 -10.23753 Alpha occ. eigenvalues -- -10.19233 -10.19231 -10.18892 -10.18874 -10.18221 Alpha occ. eigenvalues -- -10.18136 -1.07901 -0.98863 -0.86326 -0.75194 Alpha occ. eigenvalues -- -0.75090 -0.74207 -0.63942 -0.61380 -0.59419 Alpha occ. eigenvalues -- -0.59289 -0.52868 -0.49920 -0.49724 -0.48276 Alpha occ. eigenvalues -- -0.46346 -0.43811 -0.42528 -0.41012 -0.40009 Alpha occ. eigenvalues -- -0.39243 -0.38056 -0.37713 -0.34866 -0.34503 Alpha occ. eigenvalues -- -0.32556 -0.30911 -0.30227 -0.26216 -0.25768 Alpha occ. eigenvalues -- -0.23212 Alpha virt. eigenvalues -- 0.01740 0.07616 0.09735 0.11671 0.12686 Alpha virt. eigenvalues -- 0.13953 0.14528 0.14553 0.16190 0.16357 Alpha virt. eigenvalues -- 0.16517 0.18422 0.18541 0.19511 0.20668 Alpha virt. eigenvalues -- 0.21161 0.22482 0.22836 0.23862 0.23976 Alpha virt. eigenvalues -- 0.25676 0.28421 0.31684 0.34486 0.41232 Alpha virt. eigenvalues -- 0.41451 0.48276 0.50719 0.52714 0.53572 Alpha virt. eigenvalues -- 0.54074 0.55990 0.56467 0.58149 0.59628 Alpha virt. eigenvalues -- 0.60761 0.61683 0.63697 0.63892 0.65526 Alpha virt. eigenvalues -- 0.68620 0.68649 0.70839 0.73029 0.75266 Alpha virt. eigenvalues -- 0.79414 0.80292 0.81771 0.82569 0.83886 Alpha virt. eigenvalues -- 0.84186 0.85431 0.85611 0.85727 0.87660 Alpha virt. eigenvalues -- 0.88870 0.88938 0.89936 0.91901 0.93164 Alpha virt. eigenvalues -- 0.94858 0.96236 0.96471 0.97728 1.00840 Alpha virt. eigenvalues -- 1.07026 1.10734 1.10837 1.14722 1.17866 Alpha virt. eigenvalues -- 1.19569 1.21595 1.27198 1.28490 1.30065 Alpha virt. eigenvalues -- 1.38555 1.39301 1.47878 1.49603 1.50322 Alpha virt. eigenvalues -- 1.56662 1.61894 1.63632 1.68122 1.70711 Alpha virt. eigenvalues -- 1.70812 1.71236 1.74660 1.74985 1.76185 Alpha virt. eigenvalues -- 1.79892 1.83494 1.85145 1.86543 1.87786 Alpha virt. eigenvalues -- 1.92802 1.95722 1.95916 1.99934 2.01307 Alpha virt. eigenvalues -- 2.02663 2.04374 2.04609 2.05990 2.11059 Alpha virt. eigenvalues -- 2.11782 2.13731 2.21840 2.22243 2.24533 Alpha virt. eigenvalues -- 2.25055 2.28238 2.28513 2.31079 2.36404 Alpha virt. eigenvalues -- 2.41708 2.42057 2.44664 2.45464 2.48385 Alpha virt. eigenvalues -- 2.49417 2.54695 2.58975 2.63026 2.66739 Alpha virt. eigenvalues -- 2.67455 2.69645 2.69981 2.70312 2.74311 Alpha virt. eigenvalues -- 2.81892 2.84357 2.87857 2.88810 2.93776 Alpha virt. eigenvalues -- 2.97055 3.14551 4.02814 4.18215 4.20505 Alpha virt. eigenvalues -- 4.27533 4.29387 4.41893 4.42178 4.56497 Alpha virt. eigenvalues -- 4.57011 4.72392 4.98121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.640080 0.264756 -0.059653 -0.059652 0.365000 0.358832 2 O 0.264756 8.247525 0.246431 -0.036447 -0.034003 -0.049693 3 C -0.059653 0.246431 4.892905 0.331096 0.003289 0.001177 4 C -0.059652 -0.036447 0.331096 4.892904 0.003290 0.001177 5 H 0.365000 -0.034003 0.003289 0.003290 0.626764 -0.069662 6 H 0.358832 -0.049693 0.001177 0.001177 -0.069662 0.673577 7 H 0.006317 -0.041625 0.365753 -0.034736 0.000253 -0.000527 8 H 0.006317 0.002301 -0.034735 0.365753 0.000253 -0.000527 9 C 0.000375 -0.049814 0.343080 -0.048144 -0.000443 0.002676 10 H -0.000365 0.000436 -0.037290 0.005480 -0.000004 0.000091 11 C 0.000374 0.000028 -0.048145 0.343078 -0.000443 0.002676 12 H -0.000365 -0.000065 0.005480 -0.037290 -0.000004 0.000091 13 C 0.001106 0.005351 -0.026599 -0.028418 0.000370 0.001431 14 H -0.000084 0.000133 0.002311 0.000061 -0.000003 0.000317 15 C 0.001106 -0.000930 -0.028417 -0.026598 0.000370 0.001432 16 H -0.000084 -0.000027 0.000061 0.002311 -0.000003 0.000317 17 C -0.000047 0.000215 -0.016235 -0.033781 0.000014 -0.000088 18 H -0.000008 0.000001 0.001434 -0.005204 0.000000 -0.000003 19 H 0.000002 0.000001 0.000220 0.003779 0.000000 0.000001 20 C -0.000047 0.002809 -0.033781 -0.016235 0.000014 -0.000088 21 H 0.000002 -0.000061 0.003779 0.000220 0.000000 0.000001 22 H -0.000008 0.000069 -0.005204 0.001434 0.000000 -0.000003 23 O 0.264757 -0.048744 -0.036448 0.246432 -0.034003 -0.049693 7 8 9 10 11 12 1 C 0.006317 0.006317 0.000375 -0.000365 0.000374 -0.000365 2 O -0.041625 0.002301 -0.049814 0.000436 0.000028 -0.000065 3 C 0.365753 -0.034735 0.343080 -0.037290 -0.048145 0.005480 4 C -0.034736 0.365753 -0.048144 0.005480 0.343078 -0.037290 5 H 0.000253 0.000253 -0.000443 -0.000004 -0.000443 -0.000004 6 H -0.000527 -0.000527 0.002676 0.000091 0.002676 0.000091 7 H 0.627109 -0.005571 -0.064651 -0.003929 0.002843 -0.000193 8 H -0.005571 0.627108 0.002842 -0.000193 -0.064652 -0.003929 9 C -0.064651 0.002842 5.082444 0.369211 0.007845 0.000147 10 H -0.003929 -0.000193 0.369211 0.606863 0.000147 0.000001 11 C 0.002843 -0.064652 0.007845 0.000147 5.082445 0.369211 12 H -0.000193 -0.003929 0.000147 0.000001 0.369211 0.606863 13 C 0.005953 0.000871 0.360513 -0.036711 -0.045458 0.006237 14 H -0.000173 0.000019 -0.042723 -0.005665 0.005450 -0.000137 15 C 0.000871 0.005953 -0.045457 0.006237 0.360514 -0.036711 16 H 0.000019 -0.000173 0.005450 -0.000137 -0.042723 -0.005665 17 C 0.000488 0.000142 -0.043861 0.005286 0.327500 -0.036539 18 H -0.000442 0.006540 0.001136 -0.000157 -0.036288 -0.001858 19 H 0.000020 -0.000229 0.001516 -0.000133 -0.025571 -0.002561 20 C 0.000142 0.000488 0.327501 -0.036539 -0.043861 0.005286 21 H -0.000229 0.000020 -0.025570 -0.002561 0.001516 -0.000133 22 H 0.006540 -0.000442 -0.036289 -0.001858 0.001136 -0.000157 23 O 0.002301 -0.041625 0.000028 -0.000065 -0.049813 0.000436 13 14 15 16 17 18 1 C 0.001106 -0.000084 0.001106 -0.000084 -0.000047 -0.000008 2 O 0.005351 0.000133 -0.000930 -0.000027 0.000215 0.000001 3 C -0.026599 0.002311 -0.028417 0.000061 -0.016235 0.001434 4 C -0.028418 0.000061 -0.026598 0.002311 -0.033781 -0.005204 5 H 0.000370 -0.000003 0.000370 -0.000003 0.000014 0.000000 6 H 0.001431 0.000317 0.001432 0.000317 -0.000088 -0.000003 7 H 0.005953 -0.000173 0.000871 0.000019 0.000488 -0.000442 8 H 0.000871 0.000019 0.005953 -0.000173 0.000142 0.006540 9 C 0.360513 -0.042723 -0.045457 0.005450 -0.043861 0.001136 10 H -0.036711 -0.005665 0.006237 -0.000137 0.005286 -0.000157 11 C -0.045458 0.005450 0.360514 -0.042723 0.327500 -0.036288 12 H 0.006237 -0.000137 -0.036711 -0.005665 -0.036539 -0.001858 13 C 4.941751 0.367829 0.664691 -0.047108 -0.030809 0.000969 14 H 0.367829 0.592201 -0.047108 -0.006756 -0.000116 0.000018 15 C 0.664691 -0.047108 4.941751 0.367829 -0.029870 0.005201 16 H -0.047108 -0.006756 0.367829 0.592201 0.003026 -0.000170 17 C -0.030809 -0.000116 -0.029870 0.003026 5.111823 0.360633 18 H 0.000969 0.000018 0.005201 -0.000170 0.360633 0.605862 19 H 0.002202 -0.000009 -0.004538 0.000506 0.367194 -0.036767 20 C -0.029869 0.003027 -0.030810 -0.000116 0.351527 -0.032476 21 H -0.004538 0.000506 0.002202 -0.000009 -0.030263 0.004276 22 H 0.005201 -0.000170 0.000969 0.000018 -0.032476 -0.008676 23 O -0.000930 -0.000027 0.005351 0.000133 0.002809 0.000069 19 20 21 22 23 1 C 0.000002 -0.000047 0.000002 -0.000008 0.264757 2 O 0.000001 0.002809 -0.000061 0.000069 -0.048744 3 C 0.000220 -0.033781 0.003779 -0.005204 -0.036448 4 C 0.003779 -0.016235 0.000220 0.001434 0.246432 5 H 0.000000 0.000014 0.000000 0.000000 -0.034003 6 H 0.000001 -0.000088 0.000001 -0.000003 -0.049693 7 H 0.000020 0.000142 -0.000229 0.006540 0.002301 8 H -0.000229 0.000488 0.000020 -0.000442 -0.041625 9 C 0.001516 0.327501 -0.025570 -0.036289 0.000028 10 H -0.000133 -0.036539 -0.002561 -0.001858 -0.000065 11 C -0.025571 -0.043861 0.001516 0.001136 -0.049813 12 H -0.002561 0.005286 -0.000133 -0.000157 0.000436 13 C 0.002202 -0.029869 -0.004538 0.005201 -0.000930 14 H -0.000009 0.003027 0.000506 -0.000170 -0.000027 15 C -0.004538 -0.030810 0.002202 0.000969 0.005351 16 H 0.000506 -0.000116 -0.000009 0.000018 0.000133 17 C 0.367194 0.351527 -0.030263 -0.032476 0.002809 18 H -0.036767 -0.032476 0.004276 -0.008676 0.000069 19 H 0.583385 -0.030263 -0.009854 0.004276 -0.000061 20 C -0.030263 5.111822 0.367195 0.360633 0.000215 21 H -0.009854 0.367195 0.583385 -0.036767 0.000001 22 H 0.004276 0.360633 -0.036767 0.605862 0.000001 23 O -0.000061 0.000215 0.000001 0.000001 8.247522 Mulliken charges: 1 1 C 0.211290 2 O -0.508648 3 C 0.129490 4 C 0.129490 5 H 0.138950 6 H 0.126486 7 H 0.133468 8 H 0.133468 9 C -0.147810 10 H 0.131855 11 C -0.147810 12 H 0.131855 13 C -0.114038 14 H 0.131099 15 C -0.114039 16 H 0.131098 17 C -0.276573 18 H 0.135911 19 H 0.146882 20 C -0.276573 21 H 0.146883 22 H 0.135911 23 O -0.508647 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476726 2 O -0.508648 3 C 0.262958 4 C 0.262958 9 C -0.015954 11 C -0.015954 13 C 0.017061 15 C 0.017059 17 C 0.006221 20 C 0.006220 23 O -0.508647 Electronic spatial extent (au): = 1342.9977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6792 Y= 0.0000 Z= 0.0932 Tot= 1.6817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8951 YY= -66.7224 ZZ= -62.1794 XY= 0.0000 XZ= -1.9622 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9628 YY= -1.7901 ZZ= 2.7529 XY= 0.0000 XZ= -1.9622 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3457 YYY= -0.0001 ZZZ= -1.2979 XYY= 6.8118 XXY= -0.0001 XXZ= 3.3109 XZZ= -5.0327 YZZ= 0.0000 YYZ= 1.6159 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.3882 YYYY= -445.6182 ZZZZ= -349.7920 XXXY= 0.0002 XXXZ= -5.4844 YYYX= -0.0002 YYYZ= -0.0002 ZZZX= 2.3365 ZZZY= 0.0000 XXYY= -250.0089 XXZZ= -222.8069 YYZZ= -128.5852 XXYZ= 0.0001 YYXZ= 0.8276 ZZXY= 0.0001 N-N= 6.749100356158D+02 E-N=-2.515059942962D+03 KE= 4.960197643424D+02 1\1\GINC-CX1-102-17-2\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\31-Oct- 2017\0\\# opt freq rb3lyp/6-31g(d) geom=connectivity\\Title Card Requi red\\0,1\C,-2.3422612963,-0.000160977,0.2773242078\O,-1.7239071049,-1. 143733004,-0.2776960024\C,-0.4348224788,-0.7768646682,-0.7618222785\C, -0.434902548,0.7771817173,-0.7614862622\H,-3.4023363258,-0.0001605439, -0.0036844479\H,-2.2412673818,-0.0003811349,1.3724258295\H,-0.33829168 3,-1.1876065234,-1.7744556672\H,-0.3383966684,1.1883728692,-1.77393949 64\C,0.7326120342,-1.2944345992,0.1154062124\H,0.7135923065,-2.3876874 269,0.1493815399\C,0.7324673414,1.2944923473,0.1159816029\H,0.71332423 12,2.3877278746,0.1504416838\C,0.627478689,-0.6696555569,1.4870132993\ H,0.5577787958,-1.2782761792,2.384544912\C,0.6274009286,0.6690918972,1 .4873106465\H,0.5576315138,1.2773058681,2.3851124892\C,2.0388034999,0. 7783789085,-0.5568762055\H,2.1037369465,1.1689082477,-1.5803584585\H,2 .9034042111,1.1700339937,-0.0125842008\C,2.038886108,-0.777876173,-0.5 57229884\H,2.9035355236,-1.1696872973,-0.0131278723\H,2.103847368,-1.1 679327792,-1.5808908882\O,-1.7240350104,1.1437061395,-0.2772287593\\Ve rsion=ES64L-G09RevD.01\State=1-A\HF=-500.5857301\RMSD=3.514e-09\RMSF=2 .426e-05\Dipole=0.660445,0.0000301,0.0398706\Quadrupole=-0.7016327,-1. 330879,2.0325117,0.0003407,-1.4721245,-0.0007587\PG=C01 [X(C9H12O2)]\\ @ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 10 minutes 36.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 31 20:29:03 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=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; 1/10=4,30=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,-2.3422612963,-0.000160977,0.2773242078 O,0,-1.7239071049,-1.143733004,-0.2776960024 C,0,-0.4348224788,-0.7768646682,-0.7618222785 C,0,-0.434902548,0.7771817173,-0.7614862622 H,0,-3.4023363258,-0.0001605439,-0.0036844479 H,0,-2.2412673818,-0.0003811349,1.3724258295 H,0,-0.338291683,-1.1876065234,-1.7744556672 H,0,-0.3383966684,1.1883728692,-1.7739394964 C,0,0.7326120342,-1.2944345992,0.1154062124 H,0,0.7135923065,-2.3876874269,0.1493815399 C,0,0.7324673414,1.2944923473,0.1159816029 H,0,0.7133242312,2.3877278746,0.1504416838 C,0,0.627478689,-0.6696555569,1.4870132993 H,0,0.5577787958,-1.2782761792,2.384544912 C,0,0.6274009286,0.6690918972,1.4873106465 H,0,0.5576315138,1.2773058681,2.3851124892 C,0,2.0388034999,0.7783789085,-0.5568762055 H,0,2.1037369465,1.1689082477,-1.5803584585 H,0,2.9034042111,1.1700339937,-0.0125842008 C,0,2.038886108,-0.777876173,-0.557229884 H,0,2.9035355236,-1.1696872973,-0.0131278723 H,0,2.103847368,-1.1679327792,-1.5808908882 O,0,-1.7240350104,1.1437061395,-0.2772287593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4136 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0967 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.4136 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.425 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.554 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.097 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.5493 calculate D2E/DX2 analytically ! ! R11 R(4,23) 1.425 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0939 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.5109 calculate D2E/DX2 analytically ! ! R14 R(9,20) 1.5574 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.5109 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.5574 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0867 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.3387 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0867 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0942 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.5563 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.0942 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.798 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 110.5268 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 108.0168 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 110.1158 calculate D2E/DX2 analytically ! ! A5 A(5,1,23) 108.7978 calculate D2E/DX2 analytically ! ! A6 A(6,1,23) 110.527 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.7131 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 104.9115 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 107.2658 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 113.7832 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 112.0008 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 109.5108 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.3459 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 112.0009 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 109.5108 calculate D2E/DX2 analytically ! ! A16 A(3,4,23) 104.9114 calculate D2E/DX2 analytically ! ! A17 A(8,4,11) 109.3457 calculate D2E/DX2 analytically ! ! A18 A(8,4,23) 107.2656 calculate D2E/DX2 analytically ! ! A19 A(11,4,23) 113.7837 calculate D2E/DX2 analytically ! ! A20 A(3,9,10) 109.7758 calculate D2E/DX2 analytically ! ! A21 A(3,9,13) 108.8714 calculate D2E/DX2 analytically ! ! A22 A(3,9,20) 106.0614 calculate D2E/DX2 analytically ! ! A23 A(10,9,13) 112.5728 calculate D2E/DX2 analytically ! ! A24 A(10,9,20) 111.0668 calculate D2E/DX2 analytically ! ! A25 A(13,9,20) 108.2575 calculate D2E/DX2 analytically ! ! A26 A(4,11,12) 109.7757 calculate D2E/DX2 analytically ! ! A27 A(4,11,15) 108.8716 calculate D2E/DX2 analytically ! ! A28 A(4,11,17) 106.0613 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 112.5729 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 111.0669 calculate D2E/DX2 analytically ! ! A31 A(15,11,17) 108.2573 calculate D2E/DX2 analytically ! ! A32 A(9,13,14) 121.5121 calculate D2E/DX2 analytically ! ! A33 A(9,13,15) 114.4394 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 124.0485 calculate D2E/DX2 analytically ! ! A35 A(11,15,13) 114.4394 calculate D2E/DX2 analytically ! ! A36 A(11,15,16) 121.5121 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 124.0485 calculate D2E/DX2 analytically ! ! A38 A(11,17,18) 109.5503 calculate D2E/DX2 analytically ! ! A39 A(11,17,19) 109.2239 calculate D2E/DX2 analytically ! ! A40 A(11,17,20) 109.3616 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 106.8467 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 110.8338 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 110.9788 calculate D2E/DX2 analytically ! ! A44 A(9,20,17) 109.3616 calculate D2E/DX2 analytically ! ! A45 A(9,20,21) 109.2241 calculate D2E/DX2 analytically ! ! A46 A(9,20,22) 109.5501 calculate D2E/DX2 analytically ! ! A47 A(17,20,21) 110.9788 calculate D2E/DX2 analytically ! ! A48 A(17,20,22) 110.8338 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 106.8467 calculate D2E/DX2 analytically ! ! A50 A(1,23,4) 108.713 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 139.7146 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) -99.2629 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 21.7683 calculate D2E/DX2 analytically ! ! D4 D(2,1,23,4) -21.7691 calculate D2E/DX2 analytically ! ! D5 D(5,1,23,4) -139.7156 calculate D2E/DX2 analytically ! ! D6 D(6,1,23,4) 99.262 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -13.0335 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -132.291 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) 106.6399 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) -116.0325 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,11) 122.4864 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,23) -0.0012 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,8) -0.001 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,11) -121.482 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,23) 116.0303 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,8) 121.4803 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,11) -0.0008 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,23) -122.4884 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,10) 60.8071 calculate D2E/DX2 analytically ! ! D20 D(2,3,9,13) -62.8338 calculate D2E/DX2 analytically ! ! D21 D(2,3,9,20) -179.1256 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,10) 177.8394 calculate D2E/DX2 analytically ! ! D23 D(4,3,9,13) 54.1985 calculate D2E/DX2 analytically ! ! D24 D(4,3,9,20) -62.0934 calculate D2E/DX2 analytically ! ! D25 D(7,3,9,10) -59.0929 calculate D2E/DX2 analytically ! ! D26 D(7,3,9,13) 177.2662 calculate D2E/DX2 analytically ! ! D27 D(7,3,9,20) 60.9743 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,12) -177.8385 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,15) -54.1974 calculate D2E/DX2 analytically ! ! D30 D(3,4,11,17) 62.0943 calculate D2E/DX2 analytically ! ! D31 D(8,4,11,12) 59.0938 calculate D2E/DX2 analytically ! ! D32 D(8,4,11,15) -177.2651 calculate D2E/DX2 analytically ! ! D33 D(8,4,11,17) -60.9733 calculate D2E/DX2 analytically ! ! D34 D(23,4,11,12) -60.8061 calculate D2E/DX2 analytically ! ! D35 D(23,4,11,15) 62.835 calculate D2E/DX2 analytically ! ! D36 D(23,4,11,17) 179.1268 calculate D2E/DX2 analytically ! ! D37 D(3,4,23,1) 13.0355 calculate D2E/DX2 analytically ! ! D38 D(8,4,23,1) 132.293 calculate D2E/DX2 analytically ! ! D39 D(11,4,23,1) -106.6381 calculate D2E/DX2 analytically ! ! D40 D(3,9,13,14) 122.8322 calculate D2E/DX2 analytically ! ! D41 D(3,9,13,15) -57.1095 calculate D2E/DX2 analytically ! ! D42 D(10,9,13,14) 0.8726 calculate D2E/DX2 analytically ! ! D43 D(10,9,13,15) -179.069 calculate D2E/DX2 analytically ! ! D44 D(20,9,13,14) -122.2924 calculate D2E/DX2 analytically ! ! D45 D(20,9,13,15) 57.7659 calculate D2E/DX2 analytically ! ! D46 D(3,9,20,17) 61.9949 calculate D2E/DX2 analytically ! ! D47 D(3,9,20,21) -176.3751 calculate D2E/DX2 analytically ! ! D48 D(3,9,20,22) -59.6615 calculate D2E/DX2 analytically ! ! D49 D(10,9,20,17) -178.7825 calculate D2E/DX2 analytically ! ! D50 D(10,9,20,21) -57.1525 calculate D2E/DX2 analytically ! ! D51 D(10,9,20,22) 59.5611 calculate D2E/DX2 analytically ! ! D52 D(13,9,20,17) -54.7105 calculate D2E/DX2 analytically ! ! D53 D(13,9,20,21) 66.9195 calculate D2E/DX2 analytically ! ! D54 D(13,9,20,22) -176.3669 calculate D2E/DX2 analytically ! ! D55 D(4,11,15,13) 57.1096 calculate D2E/DX2 analytically ! ! D56 D(4,11,15,16) -122.8324 calculate D2E/DX2 analytically ! ! D57 D(12,11,15,13) 179.0692 calculate D2E/DX2 analytically ! ! D58 D(12,11,15,16) -0.8727 calculate D2E/DX2 analytically ! ! D59 D(17,11,15,13) -57.7658 calculate D2E/DX2 analytically ! ! D60 D(17,11,15,16) 122.2923 calculate D2E/DX2 analytically ! ! D61 D(4,11,17,18) 59.6623 calculate D2E/DX2 analytically ! ! D62 D(4,11,17,19) 176.3759 calculate D2E/DX2 analytically ! ! D63 D(4,11,17,20) -61.9943 calculate D2E/DX2 analytically ! ! D64 D(12,11,17,18) -59.5602 calculate D2E/DX2 analytically ! ! D65 D(12,11,17,19) 57.1534 calculate D2E/DX2 analytically ! ! D66 D(12,11,17,20) 178.7832 calculate D2E/DX2 analytically ! ! D67 D(15,11,17,18) 176.3679 calculate D2E/DX2 analytically ! ! D68 D(15,11,17,19) -66.9185 calculate D2E/DX2 analytically ! ! D69 D(15,11,17,20) 54.7113 calculate D2E/DX2 analytically ! ! D70 D(9,13,15,11) -0.0002 calculate D2E/DX2 analytically ! ! D71 D(9,13,15,16) 179.94 calculate D2E/DX2 analytically ! ! D72 D(14,13,15,11) -179.9402 calculate D2E/DX2 analytically ! ! D73 D(14,13,15,16) 0.0001 calculate D2E/DX2 analytically ! ! D74 D(11,17,20,9) -0.0006 calculate D2E/DX2 analytically ! ! D75 D(11,17,20,21) -120.5658 calculate D2E/DX2 analytically ! ! D76 D(11,17,20,22) 120.8784 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,9) -120.8798 calculate D2E/DX2 analytically ! ! D78 D(18,17,20,21) 118.555 calculate D2E/DX2 analytically ! ! D79 D(18,17,20,22) -0.0008 calculate D2E/DX2 analytically ! ! D80 D(19,17,20,9) 120.5645 calculate D2E/DX2 analytically ! ! D81 D(19,17,20,21) -0.0008 calculate D2E/DX2 analytically ! ! D82 D(19,17,20,22) -118.5565 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342261 -0.000161 0.277324 2 8 0 -1.723907 -1.143733 -0.277696 3 6 0 -0.434822 -0.776865 -0.761822 4 6 0 -0.434903 0.777182 -0.761486 5 1 0 -3.402336 -0.000161 -0.003684 6 1 0 -2.241267 -0.000381 1.372426 7 1 0 -0.338292 -1.187607 -1.774456 8 1 0 -0.338397 1.188373 -1.773939 9 6 0 0.732612 -1.294435 0.115406 10 1 0 0.713592 -2.387687 0.149382 11 6 0 0.732467 1.294492 0.115982 12 1 0 0.713324 2.387728 0.150442 13 6 0 0.627479 -0.669656 1.487013 14 1 0 0.557779 -1.278276 2.384545 15 6 0 0.627401 0.669092 1.487311 16 1 0 0.557632 1.277306 2.385112 17 6 0 2.038803 0.778379 -0.556876 18 1 0 2.103737 1.168908 -1.580358 19 1 0 2.903404 1.170034 -0.012584 20 6 0 2.038886 -0.777876 -0.557230 21 1 0 2.903536 -1.169687 -0.013128 22 1 0 2.103847 -1.167933 -1.580891 23 8 0 -1.724035 1.143706 -0.277229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413565 0.000000 3 C 2.306820 1.425030 0.000000 4 C 2.306817 2.363366 1.554046 0.000000 5 H 1.096688 2.049382 3.159775 3.159777 0.000000 6 H 1.099749 2.073118 2.901928 2.901920 1.800489 7 H 3.104146 2.040133 1.097020 2.212653 3.732831 8 H 3.104153 3.097919 2.212654 1.097020 3.732846 9 C 3.340091 2.492334 1.549294 2.534487 4.334412 10 H 3.880064 2.769697 2.178049 3.487853 4.760733 11 C 3.340077 3.483346 2.534487 1.549294 4.334403 12 H 3.880041 4.312147 3.487852 2.178049 4.760717 13 C 3.275809 2.977913 2.489425 2.877107 4.348541 14 H 3.805810 3.508806 3.337109 3.886880 4.797888 15 C 3.275799 3.454017 2.877101 2.489430 4.348534 16 H 3.805794 4.261150 3.886873 3.337114 4.797876 17 C 4.527222 4.234436 2.929097 2.482154 5.524323 18 H 4.958287 4.657907 3.301563 2.696051 5.845465 19 H 5.382417 5.180329 3.936436 3.443759 6.413408 20 C 4.527226 3.790858 2.482155 2.929088 5.524324 21 H 5.382429 4.635072 3.443761 3.936433 6.413416 22 H 4.958280 4.043588 2.696044 3.301537 5.845454 23 O 1.413565 2.287439 2.363365 1.425029 2.049379 6 7 8 9 10 6 H 0.000000 7 H 3.864412 0.000000 8 H 3.864410 2.375979 0.000000 9 C 3.478309 2.174816 3.298639 0.000000 10 H 3.990772 2.499561 4.194526 1.093946 0.000000 11 C 3.478282 3.298650 2.174813 2.588927 3.682380 12 H 3.990729 4.194537 2.499562 3.682380 4.775415 13 C 2.948010 3.440664 3.875435 1.510863 2.179061 14 H 3.239145 4.255402 4.917365 2.275921 2.500205 15 C 2.947991 3.875437 3.440664 2.397630 3.337871 16 H 3.239113 4.917365 4.255407 3.434535 4.295927 17 C 4.758958 3.316350 2.701929 2.540601 3.504135 18 H 5.381936 3.399167 2.449871 3.289933 4.192121 19 H 5.454885 4.378499 3.689442 3.286689 4.180776 20 C 4.758969 2.701942 3.316322 1.557441 2.201635 21 H 5.454909 3.689450 4.378473 2.178300 2.511132 22 H 5.381940 2.449877 3.399118 2.184883 2.532677 23 O 2.073120 3.097901 2.040130 3.483361 4.312165 11 12 13 14 15 11 C 0.000000 12 H 1.093946 0.000000 13 C 2.397630 3.337872 0.000000 14 H 3.434535 4.295928 1.086665 0.000000 15 C 1.510863 2.179062 1.338747 2.145255 0.000000 16 H 2.275921 2.500206 2.145255 2.555582 1.086665 17 C 1.557442 2.201635 2.875087 3.882682 2.486504 18 H 2.184885 2.532674 3.868905 4.909089 3.440927 19 H 2.178299 2.511136 3.288326 4.152398 2.771429 20 C 2.540601 3.504135 2.486506 3.331384 2.875092 21 H 3.286699 4.180787 2.771442 3.356069 3.288345 22 H 3.289924 4.192110 3.440927 4.257603 3.868904 23 O 2.492339 2.769695 3.454048 4.261187 2.977937 16 17 18 19 20 16 H 0.000000 17 C 3.331381 0.000000 18 H 4.257599 1.097381 0.000000 19 H 3.356055 1.094158 1.759939 0.000000 20 C 3.882688 1.556255 2.200220 2.199633 0.000000 21 H 4.152421 2.199633 2.926588 2.339721 1.094158 22 H 4.909089 2.200220 2.336841 2.926596 1.097381 23 O 3.508833 3.790860 4.043590 4.635075 4.234437 21 22 23 21 H 0.000000 22 H 1.759939 0.000000 23 O 5.180342 4.657885 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342949 -0.000001 0.284545 2 8 0 -1.727343 -1.143720 -0.273222 3 6 0 -0.440596 -0.777017 -0.763652 4 6 0 -0.440597 0.777029 -0.763638 5 1 0 -3.404371 -0.000005 0.008666 6 1 0 -2.236661 0.000000 1.379146 7 1 0 -0.348984 -1.187974 -1.776655 8 1 0 -0.348968 1.188006 -1.776631 9 6 0 0.731041 -1.294465 0.108028 10 1 0 0.712131 -2.387710 0.142322 11 6 0 0.731028 1.294462 0.108068 12 1 0 0.712106 2.387706 0.142393 13 6 0 0.632572 -0.669396 1.479998 14 1 0 0.567183 -1.277828 2.377982 15 6 0 0.632563 0.669351 1.480018 16 1 0 0.567166 1.277755 2.378021 17 6 0 2.034069 0.778143 -0.570992 18 1 0 2.094072 1.168457 -1.594858 19 1 0 2.901311 1.169867 -0.030969 20 6 0 2.034072 -0.778112 -0.571024 21 1 0 2.901323 -1.169855 -0.031028 22 1 0 2.094063 -1.168384 -1.594906 23 8 0 -1.727355 1.143720 -0.273228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0402467 1.1623721 1.0594377 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9100356158 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164757679. 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) = -500.585730104 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164636401. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.71D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.76D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.74D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.16D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.28D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.60D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.24D-13 7.80D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 3.28D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14802 -19.14801 -10.27029 -10.23772 -10.23753 Alpha occ. eigenvalues -- -10.19233 -10.19231 -10.18892 -10.18874 -10.18221 Alpha occ. eigenvalues -- -10.18136 -1.07901 -0.98863 -0.86326 -0.75194 Alpha occ. eigenvalues -- -0.75090 -0.74207 -0.63942 -0.61380 -0.59419 Alpha occ. eigenvalues -- -0.59289 -0.52868 -0.49920 -0.49724 -0.48276 Alpha occ. eigenvalues -- -0.46346 -0.43811 -0.42528 -0.41012 -0.40009 Alpha occ. eigenvalues -- -0.39243 -0.38056 -0.37713 -0.34866 -0.34503 Alpha occ. eigenvalues -- -0.32556 -0.30911 -0.30227 -0.26216 -0.25768 Alpha occ. eigenvalues -- -0.23212 Alpha virt. eigenvalues -- 0.01740 0.07616 0.09735 0.11671 0.12686 Alpha virt. eigenvalues -- 0.13953 0.14528 0.14553 0.16190 0.16357 Alpha virt. eigenvalues -- 0.16517 0.18422 0.18541 0.19511 0.20668 Alpha virt. eigenvalues -- 0.21161 0.22482 0.22836 0.23862 0.23976 Alpha virt. eigenvalues -- 0.25676 0.28421 0.31684 0.34486 0.41232 Alpha virt. eigenvalues -- 0.41451 0.48276 0.50719 0.52714 0.53572 Alpha virt. eigenvalues -- 0.54074 0.55990 0.56467 0.58149 0.59628 Alpha virt. eigenvalues -- 0.60761 0.61683 0.63697 0.63892 0.65526 Alpha virt. eigenvalues -- 0.68620 0.68649 0.70839 0.73029 0.75266 Alpha virt. eigenvalues -- 0.79414 0.80292 0.81771 0.82569 0.83886 Alpha virt. eigenvalues -- 0.84186 0.85431 0.85611 0.85727 0.87660 Alpha virt. eigenvalues -- 0.88870 0.88938 0.89936 0.91901 0.93164 Alpha virt. eigenvalues -- 0.94858 0.96236 0.96471 0.97728 1.00840 Alpha virt. eigenvalues -- 1.07026 1.10734 1.10837 1.14722 1.17866 Alpha virt. eigenvalues -- 1.19569 1.21595 1.27198 1.28490 1.30065 Alpha virt. eigenvalues -- 1.38555 1.39301 1.47878 1.49603 1.50322 Alpha virt. eigenvalues -- 1.56662 1.61894 1.63632 1.68122 1.70711 Alpha virt. eigenvalues -- 1.70812 1.71236 1.74660 1.74985 1.76185 Alpha virt. eigenvalues -- 1.79892 1.83494 1.85145 1.86543 1.87786 Alpha virt. eigenvalues -- 1.92802 1.95722 1.95916 1.99934 2.01307 Alpha virt. eigenvalues -- 2.02663 2.04374 2.04609 2.05990 2.11059 Alpha virt. eigenvalues -- 2.11782 2.13731 2.21840 2.22243 2.24533 Alpha virt. eigenvalues -- 2.25055 2.28238 2.28513 2.31079 2.36404 Alpha virt. eigenvalues -- 2.41708 2.42057 2.44664 2.45464 2.48385 Alpha virt. eigenvalues -- 2.49417 2.54695 2.58975 2.63026 2.66739 Alpha virt. eigenvalues -- 2.67455 2.69645 2.69981 2.70312 2.74311 Alpha virt. eigenvalues -- 2.81892 2.84357 2.87857 2.88810 2.93776 Alpha virt. eigenvalues -- 2.97055 3.14551 4.02814 4.18215 4.20505 Alpha virt. eigenvalues -- 4.27533 4.29387 4.41893 4.42178 4.56497 Alpha virt. eigenvalues -- 4.57011 4.72392 4.98121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.640079 0.264756 -0.059653 -0.059652 0.365000 0.358832 2 O 0.264756 8.247525 0.246431 -0.036447 -0.034003 -0.049693 3 C -0.059653 0.246431 4.892905 0.331096 0.003289 0.001177 4 C -0.059652 -0.036447 0.331096 4.892905 0.003290 0.001177 5 H 0.365000 -0.034003 0.003289 0.003290 0.626764 -0.069662 6 H 0.358832 -0.049693 0.001177 0.001177 -0.069662 0.673577 7 H 0.006317 -0.041625 0.365753 -0.034736 0.000253 -0.000527 8 H 0.006317 0.002301 -0.034735 0.365753 0.000253 -0.000527 9 C 0.000375 -0.049814 0.343080 -0.048144 -0.000443 0.002676 10 H -0.000365 0.000436 -0.037290 0.005480 -0.000004 0.000091 11 C 0.000374 0.000028 -0.048145 0.343078 -0.000443 0.002676 12 H -0.000365 -0.000065 0.005480 -0.037290 -0.000004 0.000091 13 C 0.001106 0.005351 -0.026599 -0.028418 0.000370 0.001431 14 H -0.000084 0.000133 0.002311 0.000061 -0.000003 0.000317 15 C 0.001106 -0.000930 -0.028417 -0.026598 0.000370 0.001432 16 H -0.000084 -0.000027 0.000061 0.002311 -0.000003 0.000317 17 C -0.000047 0.000215 -0.016235 -0.033781 0.000014 -0.000088 18 H -0.000008 0.000001 0.001434 -0.005204 0.000000 -0.000003 19 H 0.000002 0.000001 0.000220 0.003779 0.000000 0.000001 20 C -0.000047 0.002809 -0.033781 -0.016235 0.000014 -0.000088 21 H 0.000002 -0.000061 0.003779 0.000220 0.000000 0.000001 22 H -0.000008 0.000069 -0.005204 0.001434 0.000000 -0.000003 23 O 0.264757 -0.048744 -0.036448 0.246432 -0.034003 -0.049693 7 8 9 10 11 12 1 C 0.006317 0.006317 0.000375 -0.000365 0.000374 -0.000365 2 O -0.041625 0.002301 -0.049814 0.000436 0.000028 -0.000065 3 C 0.365753 -0.034735 0.343080 -0.037290 -0.048145 0.005480 4 C -0.034736 0.365753 -0.048144 0.005480 0.343078 -0.037290 5 H 0.000253 0.000253 -0.000443 -0.000004 -0.000443 -0.000004 6 H -0.000527 -0.000527 0.002676 0.000091 0.002676 0.000091 7 H 0.627109 -0.005571 -0.064651 -0.003929 0.002843 -0.000193 8 H -0.005571 0.627108 0.002842 -0.000193 -0.064652 -0.003929 9 C -0.064651 0.002842 5.082443 0.369211 0.007845 0.000147 10 H -0.003929 -0.000193 0.369211 0.606863 0.000147 0.000001 11 C 0.002843 -0.064652 0.007845 0.000147 5.082445 0.369211 12 H -0.000193 -0.003929 0.000147 0.000001 0.369211 0.606863 13 C 0.005953 0.000871 0.360513 -0.036711 -0.045458 0.006237 14 H -0.000173 0.000019 -0.042722 -0.005665 0.005450 -0.000137 15 C 0.000871 0.005953 -0.045457 0.006237 0.360514 -0.036711 16 H 0.000019 -0.000173 0.005450 -0.000137 -0.042723 -0.005665 17 C 0.000488 0.000142 -0.043861 0.005286 0.327500 -0.036539 18 H -0.000442 0.006540 0.001136 -0.000157 -0.036288 -0.001858 19 H 0.000020 -0.000229 0.001516 -0.000133 -0.025571 -0.002561 20 C 0.000142 0.000488 0.327501 -0.036539 -0.043861 0.005286 21 H -0.000229 0.000020 -0.025570 -0.002561 0.001516 -0.000133 22 H 0.006540 -0.000442 -0.036289 -0.001858 0.001136 -0.000157 23 O 0.002301 -0.041625 0.000028 -0.000065 -0.049813 0.000436 13 14 15 16 17 18 1 C 0.001106 -0.000084 0.001106 -0.000084 -0.000047 -0.000008 2 O 0.005351 0.000133 -0.000930 -0.000027 0.000215 0.000001 3 C -0.026599 0.002311 -0.028417 0.000061 -0.016235 0.001434 4 C -0.028418 0.000061 -0.026598 0.002311 -0.033781 -0.005204 5 H 0.000370 -0.000003 0.000370 -0.000003 0.000014 0.000000 6 H 0.001431 0.000317 0.001432 0.000317 -0.000088 -0.000003 7 H 0.005953 -0.000173 0.000871 0.000019 0.000488 -0.000442 8 H 0.000871 0.000019 0.005953 -0.000173 0.000142 0.006540 9 C 0.360513 -0.042722 -0.045457 0.005450 -0.043861 0.001136 10 H -0.036711 -0.005665 0.006237 -0.000137 0.005286 -0.000157 11 C -0.045458 0.005450 0.360514 -0.042723 0.327500 -0.036288 12 H 0.006237 -0.000137 -0.036711 -0.005665 -0.036539 -0.001858 13 C 4.941750 0.367829 0.664691 -0.047108 -0.030809 0.000969 14 H 0.367829 0.592201 -0.047108 -0.006756 -0.000116 0.000018 15 C 0.664691 -0.047108 4.941752 0.367829 -0.029870 0.005201 16 H -0.047108 -0.006756 0.367829 0.592201 0.003026 -0.000170 17 C -0.030809 -0.000116 -0.029870 0.003026 5.111823 0.360633 18 H 0.000969 0.000018 0.005201 -0.000170 0.360633 0.605862 19 H 0.002202 -0.000009 -0.004538 0.000506 0.367194 -0.036767 20 C -0.029869 0.003027 -0.030810 -0.000116 0.351527 -0.032476 21 H -0.004538 0.000506 0.002202 -0.000009 -0.030263 0.004276 22 H 0.005201 -0.000170 0.000969 0.000018 -0.032476 -0.008676 23 O -0.000930 -0.000027 0.005351 0.000133 0.002809 0.000069 19 20 21 22 23 1 C 0.000002 -0.000047 0.000002 -0.000008 0.264757 2 O 0.000001 0.002809 -0.000061 0.000069 -0.048744 3 C 0.000220 -0.033781 0.003779 -0.005204 -0.036448 4 C 0.003779 -0.016235 0.000220 0.001434 0.246432 5 H 0.000000 0.000014 0.000000 0.000000 -0.034003 6 H 0.000001 -0.000088 0.000001 -0.000003 -0.049693 7 H 0.000020 0.000142 -0.000229 0.006540 0.002301 8 H -0.000229 0.000488 0.000020 -0.000442 -0.041625 9 C 0.001516 0.327501 -0.025570 -0.036289 0.000028 10 H -0.000133 -0.036539 -0.002561 -0.001858 -0.000065 11 C -0.025571 -0.043861 0.001516 0.001136 -0.049813 12 H -0.002561 0.005286 -0.000133 -0.000157 0.000436 13 C 0.002202 -0.029869 -0.004538 0.005201 -0.000930 14 H -0.000009 0.003027 0.000506 -0.000170 -0.000027 15 C -0.004538 -0.030810 0.002202 0.000969 0.005351 16 H 0.000506 -0.000116 -0.000009 0.000018 0.000133 17 C 0.367194 0.351527 -0.030263 -0.032476 0.002809 18 H -0.036767 -0.032476 0.004276 -0.008676 0.000069 19 H 0.583385 -0.030263 -0.009854 0.004276 -0.000061 20 C -0.030263 5.111822 0.367195 0.360633 0.000215 21 H -0.009854 0.367195 0.583385 -0.036767 0.000001 22 H 0.004276 0.360633 -0.036767 0.605862 0.000001 23 O -0.000061 0.000215 0.000001 0.000001 8.247522 Mulliken charges: 1 1 C 0.211290 2 O -0.508648 3 C 0.129490 4 C 0.129490 5 H 0.138950 6 H 0.126486 7 H 0.133468 8 H 0.133468 9 C -0.147809 10 H 0.131855 11 C -0.147810 12 H 0.131855 13 C -0.114037 14 H 0.131099 15 C -0.114040 16 H 0.131099 17 C -0.276573 18 H 0.135911 19 H 0.146882 20 C -0.276573 21 H 0.146883 22 H 0.135911 23 O -0.508647 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476726 2 O -0.508648 3 C 0.262958 4 C 0.262958 9 C -0.015954 11 C -0.015954 13 C 0.017062 15 C 0.017058 17 C 0.006220 20 C 0.006220 23 O -0.508647 APT charges: 1 1 C 0.838401 2 O -0.687978 3 C 0.434659 4 C 0.434661 5 H -0.079401 6 H -0.092814 7 H -0.070621 8 H -0.070619 9 C 0.049050 10 H -0.043226 11 C 0.049047 12 H -0.043226 13 C -0.035252 14 H 0.011862 15 C -0.035255 16 H 0.011862 17 C 0.091076 18 H -0.042302 19 H -0.040361 20 C 0.091077 21 H -0.040361 22 H -0.042302 23 O -0.687977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.666187 2 O -0.687978 3 C 0.364038 4 C 0.364041 9 C 0.005824 11 C 0.005821 13 C -0.023391 15 C -0.023393 17 C 0.008414 20 C 0.008414 23 O -0.687977 Electronic spatial extent (au): = 1342.9977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6792 Y= 0.0000 Z= 0.0932 Tot= 1.6817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8951 YY= -66.7224 ZZ= -62.1794 XY= 0.0000 XZ= -1.9622 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9628 YY= -1.7901 ZZ= 2.7529 XY= 0.0000 XZ= -1.9622 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3457 YYY= -0.0001 ZZZ= -1.2979 XYY= 6.8118 XXY= -0.0001 XXZ= 3.3109 XZZ= -5.0327 YZZ= 0.0000 YYZ= 1.6159 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.3883 YYYY= -445.6182 ZZZZ= -349.7920 XXXY= 0.0002 XXXZ= -5.4844 YYYX= -0.0002 YYYZ= -0.0002 ZZZX= 2.3365 ZZZY= 0.0000 XXYY= -250.0089 XXZZ= -222.8069 YYZZ= -128.5852 XXYZ= 0.0001 YYXZ= 0.8276 ZZXY= 0.0001 N-N= 6.749100356158D+02 E-N=-2.515059941329D+03 KE= 4.960197638277D+02 Exact polarizability: 91.651 0.000 87.270 -4.528 0.000 85.068 Approx polarizability: 121.216 0.000 141.903 -5.890 0.000 125.792 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 --- -17.0635 -0.0009 -0.0002 0.0006 3.9230 16.6715 Low frequencies --- 82.8488 182.2187 216.6216 Diagonal vibrational polarizability: 11.6745202 3.6880908 7.1658451 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 -- 82.7470 182.1500 216.6136 Red. masses -- 4.6783 2.3357 1.8503 Frc consts -- 0.0189 0.0457 0.0512 IR Inten -- 0.0619 5.3767 0.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 2 8 0.04 0.02 0.28 -0.02 0.02 -0.06 -0.03 -0.02 -0.05 3 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 4 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 5 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 6 1 0.00 0.40 0.00 0.63 0.00 0.16 0.00 -0.08 0.00 7 1 -0.18 -0.10 0.05 -0.01 -0.02 -0.05 0.03 -0.06 0.03 8 1 0.18 -0.10 -0.05 -0.01 0.02 -0.05 -0.03 -0.06 -0.03 9 6 0.06 -0.03 -0.07 -0.02 0.00 -0.02 -0.01 0.01 0.04 10 1 0.12 -0.03 -0.12 -0.03 0.00 -0.02 0.01 0.01 0.09 11 6 -0.06 -0.03 0.07 -0.02 0.00 -0.02 0.01 0.01 -0.04 12 1 -0.12 -0.03 0.12 -0.03 0.00 -0.02 -0.01 0.01 -0.09 13 6 0.06 -0.11 -0.03 -0.08 0.00 -0.03 0.02 0.07 0.02 14 1 0.10 -0.16 -0.06 -0.12 0.00 -0.03 0.04 0.10 0.04 15 6 -0.06 -0.11 0.03 -0.08 0.00 -0.03 -0.02 0.07 -0.02 16 1 -0.10 -0.16 0.06 -0.12 0.00 -0.03 -0.04 0.10 -0.04 17 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 18 1 0.11 0.22 0.18 0.07 0.00 0.05 0.38 0.17 0.21 19 1 -0.05 -0.01 0.26 -0.02 0.00 0.10 -0.01 -0.19 0.42 20 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 21 1 0.05 -0.01 -0.26 -0.02 0.00 0.10 0.01 -0.19 -0.42 22 1 -0.11 0.22 -0.18 0.07 0.00 0.05 -0.38 0.17 -0.21 23 8 -0.04 0.02 -0.28 -0.02 -0.02 -0.06 0.03 -0.02 0.05 4 5 6 A A A Frequencies -- 226.1465 341.5054 347.5023 Red. masses -- 4.1873 4.5696 2.4872 Frc consts -- 0.1262 0.3140 0.1770 IR Inten -- 6.6565 0.1527 1.0449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 -0.12 0.00 0.08 0.00 -0.02 2 8 0.10 -0.02 0.20 0.21 -0.04 0.10 0.07 0.00 -0.01 3 6 0.00 0.00 -0.06 0.06 0.18 -0.05 0.08 -0.01 0.04 4 6 0.00 0.00 -0.06 -0.06 0.18 0.05 0.08 0.01 0.04 5 1 0.03 0.00 -0.24 0.00 -0.32 0.00 0.08 0.00 -0.02 6 1 -0.30 0.00 0.05 0.00 -0.02 0.00 0.07 0.00 -0.02 7 1 -0.14 -0.01 -0.07 0.05 0.27 -0.09 0.12 0.00 0.04 8 1 -0.14 0.01 -0.07 -0.05 0.27 0.09 0.12 0.00 0.04 9 6 0.02 0.00 -0.11 -0.06 0.05 -0.04 0.03 0.00 0.07 10 1 0.02 0.00 -0.11 -0.29 0.06 -0.03 0.04 0.00 0.08 11 6 0.02 0.00 -0.11 0.06 0.05 0.04 0.03 0.00 0.07 12 1 0.02 0.00 -0.11 0.29 0.06 0.03 0.04 0.00 0.08 13 6 -0.19 0.00 -0.12 -0.04 0.06 -0.03 -0.12 0.00 0.06 14 1 -0.42 0.00 -0.14 -0.09 0.03 -0.05 -0.38 0.00 0.04 15 6 -0.19 0.00 -0.12 0.04 0.06 0.03 -0.12 0.00 0.06 16 1 -0.42 0.00 -0.14 0.09 0.03 0.05 -0.38 0.00 0.04 17 6 0.09 0.00 0.03 0.04 -0.16 0.04 -0.09 0.00 -0.13 18 1 0.21 0.00 0.04 0.16 -0.12 0.06 -0.34 -0.01 -0.15 19 1 0.02 0.00 0.14 0.04 -0.26 0.11 0.05 0.00 -0.35 20 6 0.09 0.00 0.03 -0.04 -0.16 -0.04 -0.09 0.00 -0.13 21 1 0.02 0.00 0.14 -0.04 -0.26 -0.11 0.05 0.00 -0.35 22 1 0.21 0.00 0.04 -0.16 -0.12 -0.06 -0.34 0.01 -0.15 23 8 0.10 0.02 0.20 -0.21 -0.04 -0.10 0.07 0.00 -0.01 7 8 9 A A A Frequencies -- 408.6442 483.3318 568.1210 Red. masses -- 4.3977 3.6650 4.2054 Frc consts -- 0.4327 0.5044 0.7997 IR Inten -- 0.3824 1.3225 1.0529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.12 0.00 -0.05 0.00 0.00 0.00 2 8 0.05 0.10 -0.06 0.16 -0.01 0.05 -0.10 -0.07 0.03 3 6 0.08 0.06 0.05 0.03 0.00 -0.10 -0.09 -0.04 -0.08 4 6 -0.08 0.06 -0.05 0.03 0.00 -0.10 0.09 -0.04 0.08 5 1 0.00 -0.01 0.00 0.14 0.00 -0.15 0.00 0.13 0.00 6 1 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 7 1 0.14 0.04 0.06 0.04 -0.04 -0.09 -0.21 0.03 -0.12 8 1 -0.14 0.04 -0.06 0.04 0.04 -0.09 0.21 0.03 0.12 9 6 0.13 -0.05 0.05 -0.15 -0.02 -0.01 -0.03 0.05 -0.16 10 1 0.01 -0.05 0.04 -0.22 -0.01 -0.01 -0.06 0.06 0.05 11 6 -0.13 -0.05 -0.05 -0.15 0.02 -0.01 0.03 0.05 0.16 12 1 -0.01 -0.05 -0.04 -0.22 0.01 -0.01 0.06 0.06 -0.05 13 6 0.26 -0.03 0.05 0.03 0.00 0.00 0.14 0.17 -0.14 14 1 0.52 0.00 0.09 0.49 0.00 0.03 0.29 0.03 -0.22 15 6 -0.26 -0.03 -0.05 0.03 0.00 0.00 -0.14 0.17 0.14 16 1 -0.52 0.00 -0.09 0.49 0.00 0.03 -0.29 0.03 0.22 17 6 -0.09 -0.12 0.01 -0.19 0.01 0.07 -0.03 -0.08 0.05 18 1 -0.05 -0.12 0.02 -0.14 -0.02 0.06 -0.30 -0.09 0.03 19 1 -0.15 -0.06 0.06 -0.18 -0.02 0.08 0.10 -0.07 -0.19 20 6 0.09 -0.12 -0.01 -0.19 -0.01 0.07 0.03 -0.08 -0.05 21 1 0.15 -0.06 -0.06 -0.18 0.02 0.08 -0.10 -0.07 0.19 22 1 0.05 -0.12 -0.02 -0.14 0.02 0.06 0.30 -0.09 -0.03 23 8 -0.05 0.10 0.06 0.16 0.01 0.05 0.10 -0.07 -0.03 10 11 12 A A A Frequencies -- 641.0370 653.5201 734.1333 Red. masses -- 5.7862 4.1526 1.7510 Frc consts -- 1.4009 1.0449 0.5560 IR Inten -- 1.0469 0.0463 38.4228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.08 0.00 0.03 0.00 -0.03 2 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 -0.06 0.01 3 6 -0.09 0.05 -0.19 -0.06 0.09 0.06 -0.04 -0.01 -0.04 4 6 -0.09 -0.05 -0.19 0.06 0.09 -0.06 -0.04 0.01 -0.04 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 6 1 -0.02 0.00 0.01 0.00 -0.05 0.00 0.06 0.00 -0.03 7 1 -0.07 -0.17 -0.10 0.00 0.05 0.09 -0.01 -0.04 -0.03 8 1 -0.07 0.17 -0.10 0.00 0.05 -0.09 -0.01 0.04 -0.03 9 6 -0.02 0.30 0.00 -0.15 0.07 0.03 0.01 0.03 -0.01 10 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 0.01 0.03 -0.01 11 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 0.01 -0.03 -0.01 12 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 0.01 -0.03 -0.01 13 6 -0.04 0.01 0.23 0.16 -0.10 0.07 0.13 0.00 0.03 14 1 0.22 -0.22 0.10 0.37 -0.09 0.10 -0.65 -0.03 -0.05 15 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 0.13 0.00 0.03 16 1 0.22 0.22 0.10 -0.37 -0.09 -0.10 -0.65 0.03 -0.05 17 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 -0.07 -0.01 0.03 18 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 0.03 0.02 0.05 19 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 -0.10 -0.06 0.11 20 6 0.12 0.04 -0.07 -0.17 0.08 0.08 -0.07 0.01 0.03 21 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 -0.10 0.06 0.11 22 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 0.03 -0.02 0.05 23 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 0.06 0.01 13 14 15 A A A Frequencies -- 744.2377 790.9717 812.7930 Red. masses -- 7.0300 2.1234 4.8697 Frc consts -- 2.2942 0.7827 1.8955 IR Inten -- 4.0079 4.6856 6.3249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.13 0.04 0.00 -0.03 0.00 0.03 0.00 2 8 0.05 0.39 -0.03 0.02 -0.03 -0.02 0.18 0.14 -0.04 3 6 0.08 0.14 -0.03 0.02 0.07 0.14 0.03 -0.20 -0.09 4 6 0.08 -0.14 -0.03 0.02 -0.07 0.14 -0.03 -0.20 0.09 5 1 -0.12 0.00 -0.04 0.04 0.00 0.00 0.00 -0.30 0.00 6 1 -0.40 0.00 0.18 0.09 0.00 -0.04 0.00 -0.03 0.00 7 1 0.00 0.01 0.02 0.11 0.22 0.09 0.06 -0.23 -0.09 8 1 0.00 -0.01 0.02 0.11 -0.22 0.09 -0.06 -0.23 0.09 9 6 -0.02 0.05 -0.02 -0.05 0.10 -0.05 -0.06 -0.04 -0.03 10 1 -0.13 0.06 -0.08 -0.08 0.10 -0.10 0.20 -0.05 0.10 11 6 -0.02 -0.05 -0.02 -0.05 -0.10 -0.05 0.06 -0.04 0.03 12 1 -0.13 -0.06 -0.08 -0.08 -0.10 -0.10 -0.20 -0.05 -0.10 13 6 0.08 0.00 -0.01 -0.02 0.00 0.00 0.05 0.04 -0.08 14 1 -0.37 -0.03 -0.06 0.03 -0.07 -0.05 0.18 -0.04 -0.13 15 6 0.08 0.00 -0.01 -0.02 0.00 0.00 -0.05 0.04 0.08 16 1 -0.37 0.03 -0.06 0.03 0.07 -0.05 -0.18 -0.04 0.13 17 6 -0.06 0.00 0.02 -0.02 -0.02 -0.08 0.17 0.05 -0.05 18 1 0.00 0.01 0.03 0.32 0.25 0.05 0.06 -0.02 -0.09 19 1 -0.08 -0.02 0.07 -0.18 -0.20 0.32 0.30 -0.04 -0.18 20 6 -0.06 0.00 0.02 -0.02 0.02 -0.08 -0.17 0.05 0.05 21 1 -0.08 0.02 0.07 -0.18 0.20 0.32 -0.30 -0.04 0.18 22 1 0.00 -0.01 0.03 0.32 -0.25 0.05 -0.06 -0.02 0.09 23 8 0.05 -0.39 -0.03 0.02 0.03 -0.02 -0.18 0.14 0.04 16 17 18 A A A Frequencies -- 833.6270 859.0596 865.4489 Red. masses -- 2.2130 2.7202 2.1692 Frc consts -- 0.9061 1.1828 0.9573 IR Inten -- 0.1773 4.3010 9.2096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 2 8 0.00 0.03 0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 3 6 0.00 -0.06 -0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 4 6 0.00 0.06 -0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 5 1 0.00 0.00 -0.02 0.00 -0.04 0.00 0.02 0.00 0.00 6 1 -0.05 0.00 0.02 0.00 0.01 0.00 0.06 0.00 -0.03 7 1 -0.06 -0.14 -0.05 0.14 -0.23 0.25 0.03 0.17 0.00 8 1 -0.06 0.14 -0.05 -0.14 -0.23 -0.25 0.03 -0.17 0.00 9 6 -0.03 -0.12 0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 10 1 -0.07 -0.12 0.11 0.06 0.15 0.00 -0.46 -0.03 -0.01 11 6 -0.03 0.12 0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 12 1 -0.07 0.12 0.11 -0.06 0.15 0.00 -0.46 0.03 -0.01 13 6 0.00 -0.01 0.10 -0.02 -0.04 -0.13 0.04 0.00 0.01 14 1 -0.04 0.02 0.13 -0.12 -0.30 -0.32 -0.20 0.03 0.01 15 6 0.00 0.01 0.10 0.02 -0.04 0.13 0.04 0.00 0.01 16 1 -0.04 -0.02 0.13 0.12 -0.30 0.32 -0.20 -0.03 0.01 17 6 0.02 0.08 -0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 18 1 0.37 0.35 0.02 0.08 -0.14 -0.05 -0.07 -0.05 -0.09 19 1 -0.04 -0.24 0.23 0.09 -0.12 -0.06 0.11 0.33 -0.16 20 6 0.02 -0.08 -0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 21 1 -0.04 0.24 0.23 -0.09 -0.12 0.06 0.11 -0.33 -0.16 22 1 0.37 -0.35 0.02 -0.08 -0.14 0.05 -0.07 0.05 -0.09 23 8 0.00 -0.03 0.01 0.02 0.01 0.02 0.02 0.02 0.00 19 20 21 A A A Frequencies -- 915.8055 960.2852 972.1052 Red. masses -- 2.3638 2.3665 1.3470 Frc consts -- 1.1681 1.2858 0.7500 IR Inten -- 12.0581 0.0095 0.8252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 2 8 0.02 0.06 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.13 0.02 -0.05 -0.02 0.00 0.00 -0.01 4 6 0.00 0.00 -0.13 0.02 0.05 -0.02 0.00 0.00 0.01 5 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 6 1 0.00 -0.06 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 7 1 0.00 -0.17 0.20 0.11 -0.30 0.10 0.00 0.02 -0.02 8 1 0.00 -0.17 -0.20 0.11 0.30 0.10 0.00 0.02 0.02 9 6 -0.10 -0.06 -0.03 -0.02 0.11 0.13 0.02 0.00 -0.01 10 1 -0.26 -0.06 -0.03 -0.10 0.12 0.41 0.06 0.00 -0.04 11 6 0.10 -0.06 0.03 -0.02 -0.11 0.13 -0.02 0.00 0.01 12 1 0.26 -0.06 0.03 -0.10 -0.12 0.41 -0.06 0.00 0.04 13 6 0.01 0.03 0.01 0.01 0.04 -0.15 0.11 0.00 0.03 14 1 -0.08 0.09 0.05 0.00 0.04 -0.16 -0.69 0.04 0.00 15 6 -0.01 0.03 -0.01 0.01 -0.04 -0.15 -0.11 0.00 -0.03 16 1 0.08 0.09 -0.05 0.00 -0.04 -0.16 0.69 0.04 0.00 17 6 -0.04 0.02 0.12 0.01 0.07 -0.02 0.02 0.00 0.00 18 1 -0.42 0.12 0.13 -0.06 0.30 0.07 -0.03 -0.02 -0.01 19 1 0.09 0.10 -0.15 0.00 0.00 0.06 0.06 -0.02 -0.05 20 6 0.04 0.02 -0.12 0.01 -0.07 -0.02 -0.02 0.00 0.00 21 1 -0.09 0.10 0.15 0.00 0.00 0.06 -0.06 -0.02 0.05 22 1 0.42 0.12 -0.13 -0.06 -0.30 0.07 0.03 -0.02 0.01 23 8 -0.02 0.06 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 997.8776 999.8436 1003.7619 Red. masses -- 3.1524 4.9606 2.1882 Frc consts -- 1.8494 2.9218 1.2989 IR Inten -- 52.6089 10.2227 3.5026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 -0.07 0.00 2 8 0.05 -0.11 -0.04 0.05 0.15 0.01 -0.01 0.04 0.01 3 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 -0.02 -0.02 -0.01 4 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 0.02 -0.02 0.01 5 1 0.00 0.37 0.00 0.28 0.00 -0.26 0.00 -0.11 0.00 6 1 0.00 0.16 0.00 0.18 0.00 -0.18 0.00 -0.03 0.00 7 1 0.39 -0.01 0.00 -0.27 -0.18 0.12 -0.12 -0.05 -0.01 8 1 -0.39 -0.01 0.00 -0.27 0.18 0.12 0.12 -0.05 0.01 9 6 -0.05 0.06 -0.02 -0.07 0.01 0.02 0.09 0.08 -0.08 10 1 -0.18 0.05 -0.11 0.17 0.00 0.13 0.32 0.07 -0.27 11 6 0.05 0.06 0.02 -0.07 -0.01 0.02 -0.09 0.08 0.08 12 1 0.18 0.05 0.11 0.17 0.00 0.13 -0.32 0.07 0.27 13 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 -0.06 -0.01 0.13 14 1 0.09 0.04 0.11 -0.07 0.04 0.00 0.10 0.17 0.26 15 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 0.06 -0.01 -0.13 16 1 -0.09 0.04 -0.11 -0.07 -0.04 0.00 -0.10 0.17 -0.26 17 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 0.04 -0.05 0.05 18 1 -0.25 0.02 0.08 0.06 -0.17 -0.05 -0.13 -0.14 0.01 19 1 0.14 0.00 -0.14 -0.01 0.11 -0.01 0.22 -0.14 -0.17 20 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 -0.04 -0.05 -0.05 21 1 -0.14 0.00 0.14 -0.01 -0.11 -0.01 -0.22 -0.14 0.17 22 1 0.25 0.02 -0.08 0.06 0.17 -0.05 0.13 -0.14 -0.01 23 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 0.01 0.04 -0.01 25 26 27 A A A Frequencies -- 1035.3900 1050.6586 1056.3551 Red. masses -- 3.8584 2.8125 2.4133 Frc consts -- 2.4370 1.8292 1.5867 IR Inten -- 0.8363 6.0872 10.0163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 2 8 0.04 0.05 0.00 0.02 0.02 0.00 -0.03 0.02 0.00 3 6 -0.10 -0.11 -0.10 -0.13 0.09 -0.02 0.06 -0.11 0.06 4 6 0.10 -0.11 0.10 -0.13 -0.09 -0.02 0.06 0.11 0.06 5 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 6 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.05 0.00 0.01 7 1 -0.11 -0.27 -0.04 -0.20 0.34 -0.13 0.00 -0.24 0.10 8 1 0.11 -0.27 0.04 -0.20 -0.34 -0.13 0.00 0.24 0.10 9 6 -0.10 0.21 0.05 0.16 0.01 0.01 0.03 0.04 -0.12 10 1 -0.26 0.22 0.16 0.15 0.01 0.05 0.14 0.04 -0.12 11 6 0.10 0.21 -0.05 0.16 -0.01 0.01 0.03 -0.04 -0.12 12 1 0.26 0.22 -0.16 0.15 -0.01 0.05 0.14 -0.04 -0.12 13 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 14 1 -0.04 -0.18 0.01 0.14 0.01 0.01 0.03 -0.26 -0.10 15 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 16 1 0.04 -0.18 -0.01 0.14 -0.01 0.01 0.03 0.26 -0.10 17 6 -0.14 -0.03 0.01 -0.06 0.15 0.04 -0.04 0.14 0.02 18 1 0.05 0.02 0.04 -0.18 0.38 0.12 -0.05 0.02 -0.03 19 1 -0.25 0.01 0.15 0.04 -0.04 0.01 -0.21 0.45 0.07 20 6 0.14 -0.03 -0.01 -0.06 -0.15 0.04 -0.04 -0.14 0.02 21 1 0.25 0.01 -0.15 0.04 0.04 0.01 -0.21 -0.45 0.07 22 1 -0.05 0.02 -0.04 -0.18 -0.38 0.12 -0.05 -0.02 -0.03 23 8 -0.04 0.05 0.00 0.02 -0.02 0.00 -0.03 -0.02 0.00 28 29 30 A A A Frequencies -- 1109.2350 1114.7880 1140.5294 Red. masses -- 6.9181 1.7404 2.8047 Frc consts -- 5.0151 1.2743 2.1496 IR Inten -- 17.6290 0.1677 165.5619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 2 8 0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 3 6 -0.37 0.03 0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 4 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 5 1 0.00 -0.13 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 6 1 0.00 -0.30 0.00 0.00 0.04 0.00 -0.56 0.00 0.28 7 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 8 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 9 6 0.06 -0.02 -0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 10 1 0.25 -0.02 0.03 -0.17 -0.02 -0.45 0.22 0.00 0.20 11 6 -0.06 -0.02 0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 12 1 -0.25 -0.02 -0.03 0.17 -0.02 0.45 0.22 0.00 0.20 13 6 -0.03 0.00 -0.03 0.01 0.03 0.01 0.01 0.00 0.00 14 1 0.02 0.07 0.02 -0.01 0.18 0.11 -0.02 -0.04 -0.03 15 6 0.03 0.00 0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 16 1 -0.02 0.07 -0.02 0.01 0.18 -0.11 -0.02 0.04 -0.03 17 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 18 1 0.00 -0.05 -0.01 0.26 0.11 -0.05 0.03 -0.02 -0.02 19 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 -0.07 0.13 0.03 20 6 0.01 -0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 21 1 0.04 0.04 -0.01 0.17 -0.13 -0.18 -0.07 -0.13 0.03 22 1 0.00 -0.05 0.01 -0.26 0.11 0.05 0.03 0.02 -0.02 23 8 -0.18 -0.08 0.11 0.00 0.00 0.02 0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1153.3339 1176.5104 1195.8834 Red. masses -- 1.0390 1.3432 1.7291 Frc consts -- 0.8143 1.0955 1.4569 IR Inten -- 1.9359 14.6655 111.1484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.12 0.00 0.06 0.13 0.00 0.00 2 8 0.01 -0.01 -0.01 -0.05 -0.01 -0.02 -0.09 0.01 0.03 3 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 4 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 5 1 0.02 0.00 -0.05 0.27 0.00 -0.45 0.22 0.00 -0.32 6 1 -0.06 0.00 0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 7 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 -0.04 0.36 -0.18 8 1 0.05 0.15 0.07 -0.02 0.18 0.09 -0.04 -0.36 -0.18 9 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 10 1 0.06 0.01 -0.30 -0.30 0.00 -0.16 0.30 0.01 0.17 11 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 12 1 0.06 -0.01 -0.30 -0.30 0.00 -0.16 0.30 -0.01 0.17 13 6 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 14 1 -0.02 0.49 0.31 0.02 -0.10 -0.06 -0.03 0.10 0.05 15 6 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 16 1 -0.02 -0.49 0.31 0.02 0.10 -0.06 -0.03 -0.10 0.05 17 6 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 18 1 -0.07 0.13 0.04 -0.04 0.03 0.03 -0.04 0.06 0.01 19 1 -0.05 0.09 0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 20 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 21 1 -0.05 -0.09 0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 22 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 -0.04 -0.06 0.01 23 8 0.01 0.01 -0.01 -0.05 0.01 -0.02 -0.09 -0.01 0.03 34 35 36 A A A Frequencies -- 1211.9180 1223.9764 1261.9453 Red. masses -- 1.2443 1.0648 1.2533 Frc consts -- 1.0768 0.9399 1.1759 IR Inten -- 2.7955 0.1503 0.0820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 2 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 4 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.02 5 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.02 0.00 6 1 0.04 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 0.00 7 1 0.01 0.01 -0.01 0.01 -0.09 0.03 -0.09 -0.16 0.03 8 1 0.01 -0.01 -0.01 -0.01 -0.09 -0.03 0.09 -0.16 -0.03 9 6 -0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 10 1 0.21 -0.04 -0.29 -0.01 0.00 -0.04 -0.41 0.00 -0.15 11 6 -0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 12 1 0.21 0.04 -0.29 0.01 0.00 0.04 0.41 0.00 0.15 13 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 15 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 17 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.04 18 1 -0.30 0.40 0.15 0.00 0.01 0.00 0.07 -0.32 -0.08 19 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 0.02 20 6 0.05 0.03 0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 21 1 0.10 0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 -0.02 22 1 -0.30 -0.40 0.15 0.00 0.01 0.00 -0.07 -0.32 0.08 23 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.9434 1283.3396 1326.0221 Red. masses -- 1.6708 1.3560 1.3907 Frc consts -- 1.5926 1.3158 1.4407 IR Inten -- 1.6354 0.8568 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 3 6 -0.04 0.10 -0.03 0.01 0.00 0.00 0.03 -0.08 0.07 4 6 -0.04 -0.10 -0.03 -0.01 0.00 0.00 -0.03 -0.08 -0.07 5 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.03 0.00 6 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.19 0.00 7 1 0.19 -0.23 0.13 0.11 0.04 0.00 -0.02 0.56 -0.20 8 1 0.19 0.23 0.13 -0.11 0.04 0.00 0.02 0.56 0.20 9 6 0.03 -0.05 0.10 -0.09 -0.01 0.02 0.00 0.01 -0.04 10 1 0.15 -0.06 -0.22 0.40 -0.02 -0.25 -0.21 0.02 0.13 11 6 0.03 0.05 0.10 0.09 -0.01 -0.02 0.00 0.01 0.04 12 1 0.15 0.06 -0.22 -0.40 -0.02 0.25 0.21 0.02 -0.13 13 6 -0.01 -0.04 -0.02 0.01 0.01 -0.02 0.00 0.00 0.03 14 1 0.04 -0.20 -0.12 0.00 0.02 -0.02 0.00 -0.03 0.01 15 6 -0.01 0.04 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.03 16 1 0.04 0.20 -0.12 0.00 0.02 0.02 0.00 -0.03 -0.01 17 6 -0.01 -0.01 -0.04 -0.05 0.01 0.06 -0.01 0.03 0.01 18 1 0.15 -0.10 -0.06 0.17 -0.41 -0.09 0.13 -0.17 -0.06 19 1 -0.26 0.32 0.14 -0.10 0.18 0.02 0.01 0.00 -0.01 20 6 -0.01 0.01 -0.04 0.05 0.01 -0.06 0.01 0.03 -0.01 21 1 -0.26 -0.32 0.14 0.10 0.18 -0.02 -0.01 0.00 0.01 22 1 0.15 0.10 -0.06 -0.17 -0.41 0.09 -0.13 -0.17 0.06 23 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.1320 1359.0200 1359.7181 Red. masses -- 1.3243 1.2321 1.4520 Frc consts -- 1.4097 1.3408 1.5817 IR Inten -- 0.2714 2.3481 0.3630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 3 6 0.00 0.03 -0.01 -0.03 -0.02 -0.01 -0.05 -0.02 -0.03 4 6 0.00 0.03 0.01 -0.03 0.02 -0.01 0.05 -0.02 0.03 5 1 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 -0.15 0.00 6 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 7 1 -0.09 -0.17 0.06 0.50 0.10 -0.02 0.21 0.09 -0.06 8 1 0.09 -0.17 -0.06 0.50 -0.10 -0.02 -0.21 0.09 0.06 9 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 0.04 -0.02 0.10 10 1 -0.10 0.00 0.25 0.24 0.01 -0.12 -0.18 -0.03 -0.43 11 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.04 -0.02 -0.10 12 1 0.10 0.00 -0.25 0.24 -0.01 -0.12 0.18 -0.03 0.43 13 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 14 1 -0.01 0.26 0.16 0.00 0.00 0.00 0.00 -0.12 -0.12 15 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.02 16 1 0.01 0.26 -0.16 0.00 0.00 0.00 0.00 -0.12 0.12 17 6 -0.06 0.07 0.03 -0.02 0.07 0.01 -0.04 0.04 0.02 18 1 0.19 -0.26 -0.08 0.16 -0.16 -0.07 -0.01 0.00 0.00 19 1 0.21 -0.32 -0.12 0.20 -0.21 -0.12 0.20 -0.33 -0.11 20 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 0.04 0.04 -0.02 21 1 -0.21 -0.32 0.12 0.20 0.21 -0.12 -0.20 -0.33 0.11 22 1 -0.19 -0.26 0.08 0.16 0.16 -0.07 0.01 0.00 0.00 23 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 43 44 45 A A A Frequencies -- 1370.0296 1378.4511 1416.8006 Red. masses -- 1.2683 1.4325 1.4754 Frc consts -- 1.4025 1.6037 1.7450 IR Inten -- 0.0102 2.3239 1.7394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.03 -0.02 -0.03 0.01 -0.02 -0.02 -0.01 0.00 0.01 3 6 0.05 0.00 0.02 0.03 0.10 0.01 -0.04 0.06 0.00 4 6 -0.05 0.00 -0.02 0.03 -0.10 0.01 -0.04 -0.06 0.00 5 1 0.00 0.21 0.00 0.01 0.00 -0.01 0.03 0.00 -0.05 6 1 0.00 0.18 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 7 1 -0.54 -0.04 -0.01 -0.33 -0.31 0.16 0.42 -0.17 0.13 8 1 0.54 -0.04 0.01 -0.33 0.31 0.16 0.42 0.17 0.13 9 6 -0.01 -0.02 0.02 -0.06 0.00 -0.03 0.01 -0.04 -0.11 10 1 0.00 -0.02 -0.10 0.40 0.00 0.14 0.00 -0.03 0.41 11 6 0.01 -0.02 -0.02 -0.06 0.00 -0.03 0.01 0.04 -0.11 12 1 0.00 -0.02 0.10 0.40 0.00 0.14 0.00 0.03 0.41 13 6 0.00 0.04 0.06 0.00 0.01 0.01 0.00 0.01 0.02 14 1 0.02 -0.31 -0.18 -0.01 0.02 0.01 0.00 0.02 0.04 15 6 0.00 0.04 -0.06 0.00 -0.01 0.01 0.00 -0.01 0.02 16 1 -0.02 -0.31 0.18 -0.01 -0.02 0.01 0.00 -0.02 0.04 17 6 -0.02 0.02 0.01 0.00 0.05 0.01 0.02 -0.05 0.01 18 1 0.04 -0.04 -0.01 0.07 -0.09 -0.04 -0.17 0.20 0.09 19 1 0.06 -0.10 -0.04 0.16 -0.17 -0.09 -0.03 0.07 -0.01 20 6 0.02 0.02 -0.01 0.00 -0.05 0.01 0.02 0.05 0.01 21 1 -0.06 -0.10 0.04 0.16 0.17 -0.09 -0.03 -0.07 -0.01 22 1 -0.04 -0.04 0.01 0.07 0.09 -0.04 -0.17 -0.20 0.09 23 8 -0.03 -0.02 0.03 0.01 0.02 -0.02 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1429.8975 1457.6192 1515.4009 Red. masses -- 1.6318 1.2827 1.0786 Frc consts -- 1.9657 1.6058 1.4594 IR Inten -- 0.5440 11.0118 0.4787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 3 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 4 6 0.04 0.04 0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 5 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 6 1 0.00 -0.12 0.00 0.00 0.71 0.00 0.00 0.02 0.00 7 1 0.35 -0.18 0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 8 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 9 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 10 1 -0.01 -0.04 0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 11 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 12 1 0.01 -0.04 -0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 13 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 15 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 17 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 18 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 0.42 0.23 0.13 19 1 0.01 -0.07 0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 20 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 21 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 22 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 -0.42 0.23 -0.13 23 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1534.4401 1580.7656 1693.2117 Red. masses -- 1.0944 1.0961 5.6823 Frc consts -- 1.5182 1.6137 9.5983 IR Inten -- 3.4565 4.4765 1.2265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 5 1 0.00 0.00 -0.01 0.16 0.00 -0.69 0.01 0.00 -0.05 6 1 0.01 0.00 0.00 0.70 0.00 -0.06 0.05 0.00 0.00 7 1 0.03 -0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 8 1 0.03 0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 10 1 0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 -0.28 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 12 1 0.02 0.01 0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 -0.41 17 6 0.04 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 18 1 -0.41 -0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 19 1 -0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 20 6 0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 21 1 -0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 22 1 -0.41 0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.7363 3043.2615 3047.1124 Red. masses -- 1.0618 1.0736 1.0802 Frc consts -- 5.6974 5.8585 5.9095 IR Inten -- 104.9289 3.7786 30.1360 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.05 4 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 -0.02 0.05 5 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.03 -0.03 0.15 0.37 -0.04 0.21 0.53 8 1 0.00 -0.01 0.03 0.03 0.15 -0.37 0.04 0.21 -0.53 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.02 -0.03 -0.01 -0.01 0.02 18 1 0.00 0.00 0.00 -0.02 -0.19 0.52 0.02 0.13 -0.35 19 1 0.00 0.00 0.00 -0.15 -0.06 -0.11 0.11 0.05 0.08 20 6 0.00 0.00 0.00 -0.02 0.02 0.03 0.01 -0.01 -0.02 21 1 0.00 0.00 0.00 0.15 -0.06 0.11 -0.11 0.05 -0.08 22 1 0.00 0.00 0.00 0.02 -0.19 -0.52 -0.02 0.13 0.35 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3056.8462 3063.0838 3077.2776 Red. masses -- 1.0717 1.0809 1.1053 Frc consts -- 5.9001 5.9753 6.1668 IR Inten -- 9.1211 99.2947 87.9088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.08 0.00 -0.05 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 4 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 5 1 0.05 0.00 0.01 -0.16 0.00 -0.04 0.89 0.00 0.25 6 1 0.00 0.00 0.04 -0.01 0.00 -0.10 0.02 0.00 0.31 7 1 0.03 -0.14 -0.33 -0.04 0.22 0.53 -0.01 0.05 0.12 8 1 0.03 0.14 -0.33 -0.04 -0.22 0.53 -0.01 -0.05 0.12 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.03 0.00 0.00 0.14 0.00 0.00 0.05 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.02 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 18 1 -0.02 -0.19 0.52 -0.01 -0.11 0.29 0.00 -0.01 0.02 19 1 -0.19 -0.08 -0.13 -0.14 -0.06 -0.09 -0.02 -0.01 -0.01 20 6 0.02 -0.02 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 21 1 -0.19 0.08 -0.13 -0.14 0.06 -0.09 -0.02 0.01 -0.01 22 1 -0.02 0.19 0.52 -0.01 0.11 0.29 0.00 0.01 0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3094.3806 3099.2885 3100.8455 Red. masses -- 1.0975 1.0875 1.0885 Frc consts -- 6.1918 6.1549 6.1664 IR Inten -- 3.7893 68.0611 10.8015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.01 0.03 0.00 0.02 0.05 -0.01 0.04 0.11 8 1 0.00 0.01 -0.03 0.00 0.02 -0.05 -0.01 -0.04 0.11 9 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 10 1 0.00 0.31 -0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 11 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 12 1 0.00 0.31 0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 17 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 18 1 0.02 0.08 -0.21 0.00 -0.02 0.05 -0.01 -0.04 0.12 19 1 -0.47 -0.21 -0.29 0.24 0.11 0.15 0.03 0.01 0.02 20 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 21 1 0.47 -0.21 0.29 -0.24 0.11 -0.15 0.03 -0.01 0.02 22 1 -0.02 0.08 0.21 0.00 -0.02 -0.05 -0.01 0.04 0.12 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.8738 3186.1367 3208.2460 Red. masses -- 1.1003 1.0858 1.1018 Frc consts -- 6.2857 6.4941 6.6816 IR Inten -- 45.5063 7.6669 26.1412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 14 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 15 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 16 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 17 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.570081552.636441703.48971 X 0.99968 0.00000 -0.02529 Y 0.00000 1.00000 0.00000 Z 0.02529 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09792 0.05578 0.05084 Rotational constants (GHZ): 2.04025 1.16237 1.05944 Zero-point vibrational energy 525164.6 (Joules/Mol) 125.51736 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.05 262.07 311.66 325.37 491.35 (Kelvin) 499.98 587.95 695.41 817.40 922.31 940.27 1056.25 1070.79 1138.03 1169.43 1199.40 1235.99 1245.19 1317.64 1381.63 1398.64 1435.72 1438.55 1444.19 1489.69 1511.66 1519.86 1595.94 1603.93 1640.97 1659.39 1692.73 1720.61 1743.68 1761.03 1815.66 1830.04 1846.44 1907.85 1933.90 1955.32 1956.33 1971.16 1983.28 2038.46 2057.30 2097.19 2180.32 2207.71 2274.37 2436.15 4341.84 4378.57 4384.11 4398.11 4407.09 4427.51 4452.12 4459.18 4461.42 4480.16 4584.13 4615.94 Zero-point correction= 0.200025 (Hartree/Particle) Thermal correction to Energy= 0.208156 Thermal correction to Enthalpy= 0.209101 Thermal correction to Gibbs Free Energy= 0.167053 Sum of electronic and zero-point Energies= -500.385705 Sum of electronic and thermal Energies= -500.377574 Sum of electronic and thermal Enthalpies= -500.376630 Sum of electronic and thermal Free Energies= -500.418678 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.620 33.798 88.497 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.843 27.836 18.292 Vibration 1 0.600 1.961 3.825 Vibration 2 0.630 1.864 2.306 Vibration 3 0.645 1.816 1.987 Vibration 4 0.650 1.801 1.909 Vibration 5 0.721 1.593 1.205 Vibration 6 0.725 1.580 1.177 Vibration 7 0.773 1.451 0.931 Vibration 8 0.840 1.287 0.701 Vibration 9 0.924 1.100 0.508 Q Log10(Q) Ln(Q) Total Bot 0.144993D-76 -76.838653 -176.927536 Total V=0 0.146590D+16 15.166103 34.921242 Vib (Bot) 0.359212D-90 -90.444649 -208.256501 Vib (Bot) 1 0.248776D+01 0.395808 0.911381 Vib (Bot) 2 0.110184D+01 0.042120 0.096986 Vib (Bot) 3 0.914451D+00 -0.038839 -0.089431 Vib (Bot) 4 0.872390D+00 -0.059289 -0.136518 Vib (Bot) 5 0.543207D+00 -0.265035 -0.610265 Vib (Bot) 6 0.531789D+00 -0.274261 -0.631508 Vib (Bot) 7 0.433388D+00 -0.363123 -0.836122 Vib (Bot) 8 0.345038D+00 -0.462133 -1.064100 Vib (Bot) 9 0.271405D+00 -0.566382 -1.304143 Vib (V=0) 0.363167D+02 1.560106 3.592278 Vib (V=0) 1 0.303751D+01 0.482517 1.111036 Vib (V=0) 2 0.170998D+01 0.232992 0.536484 Vib (V=0) 3 0.154222D+01 0.188146 0.433223 Vib (V=0) 4 0.150552D+01 0.177686 0.409137 Vib (V=0) 5 0.123829D+01 0.092823 0.213732 Vib (V=0) 6 0.122993D+01 0.089881 0.206958 Vib (V=0) 7 0.116168D+01 0.065088 0.149870 Vib (V=0) 8 0.110750D+01 0.044342 0.102102 Vib (V=0) 9 0.106891D+01 0.028942 0.066641 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547542D+06 5.738417 13.213194 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007902 -0.000000064 -0.000037001 2 8 -0.000038563 0.000011361 0.000052481 3 6 0.000037680 0.000071130 -0.000005174 4 6 0.000037667 -0.000071248 -0.000005553 5 1 -0.000014595 -0.000000105 0.000047508 6 1 -0.000000957 0.000000095 0.000016165 7 1 -0.000005098 0.000005982 0.000007640 8 1 -0.000005178 -0.000006133 0.000007578 9 6 -0.000000345 -0.000019694 -0.000054726 10 1 -0.000001218 0.000012987 0.000001751 11 6 -0.000000471 0.000019826 -0.000054884 12 1 -0.000001140 -0.000012963 0.000001817 13 6 0.000009172 0.000037881 0.000016295 14 1 0.000016291 -0.000009085 0.000002861 15 6 0.000009266 -0.000037973 0.000016294 16 1 0.000016297 0.000009125 0.000002923 17 6 0.000006236 0.000024432 -0.000002040 18 1 -0.000013355 -0.000002563 -0.000010113 19 1 -0.000007062 -0.000003213 -0.000022307 20 6 0.000006153 -0.000024440 -0.000002352 21 1 -0.000007056 0.000003206 -0.000022215 22 1 -0.000013269 0.000002636 -0.000010005 23 8 -0.000038356 -0.000011180 0.000053057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071248 RMS 0.000024259 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058604 RMS 0.000009897 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00156 0.00358 0.00483 0.01046 0.01358 Eigenvalues --- 0.01930 0.02188 0.02610 0.02756 0.03356 Eigenvalues --- 0.03891 0.04066 0.04074 0.04204 0.04359 Eigenvalues --- 0.04562 0.04962 0.05611 0.05992 0.06330 Eigenvalues --- 0.06820 0.06820 0.07806 0.08046 0.08549 Eigenvalues --- 0.08630 0.08770 0.09609 0.09861 0.10479 Eigenvalues --- 0.10777 0.11109 0.11204 0.11532 0.12422 Eigenvalues --- 0.17092 0.17420 0.19653 0.20396 0.22190 Eigenvalues --- 0.22968 0.24119 0.24614 0.24652 0.27080 Eigenvalues --- 0.27562 0.29854 0.30185 0.31529 0.32426 Eigenvalues --- 0.32913 0.33008 0.33298 0.33648 0.33954 Eigenvalues --- 0.34022 0.34097 0.34323 0.35100 0.36005 Eigenvalues --- 0.36100 0.39996 0.53244 Angle between quadratic step and forces= 68.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017412 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67125 -0.00002 0.00000 -0.00008 -0.00008 2.67117 R2 2.07244 0.00001 0.00000 0.00005 0.00005 2.07249 R3 2.07822 0.00000 0.00000 0.00003 0.00003 2.07825 R4 2.67125 -0.00002 0.00000 -0.00008 -0.00008 2.67117 R5 2.69292 0.00005 0.00000 0.00016 0.00016 2.69308 R6 2.93672 -0.00006 0.00000 -0.00036 -0.00036 2.93636 R7 2.07307 0.00000 0.00000 -0.00001 -0.00001 2.07306 R8 2.92774 -0.00001 0.00000 -0.00007 -0.00007 2.92767 R9 2.07307 0.00000 0.00000 -0.00001 -0.00001 2.07306 R10 2.92774 -0.00001 0.00000 -0.00007 -0.00007 2.92767 R11 2.69291 0.00005 0.00000 0.00017 0.00017 2.69308 R12 2.06726 -0.00001 0.00000 -0.00004 -0.00004 2.06722 R13 2.85512 0.00002 0.00000 0.00012 0.00012 2.85524 R14 2.94314 -0.00001 0.00000 -0.00004 -0.00004 2.94309 R15 2.06726 -0.00001 0.00000 -0.00004 -0.00004 2.06722 R16 2.85512 0.00002 0.00000 0.00013 0.00013 2.85524 R17 2.94314 -0.00001 0.00000 -0.00004 -0.00004 2.94309 R18 2.05350 0.00001 0.00000 0.00002 0.00002 2.05352 R19 2.52987 -0.00002 0.00000 -0.00004 -0.00004 2.52982 R20 2.05350 0.00001 0.00000 0.00002 0.00002 2.05352 R21 2.07375 0.00000 0.00000 -0.00001 -0.00001 2.07374 R22 2.06766 -0.00001 0.00000 -0.00003 -0.00003 2.06763 R23 2.94090 0.00001 0.00000 0.00009 0.00009 2.94099 R24 2.06766 -0.00001 0.00000 -0.00003 -0.00003 2.06763 R25 2.07375 0.00000 0.00000 -0.00001 -0.00001 2.07374 A1 1.89888 0.00002 0.00000 0.00013 0.00013 1.89901 A2 1.92906 0.00000 0.00000 -0.00005 -0.00005 1.92901 A3 1.88525 -0.00001 0.00000 0.00009 0.00009 1.88533 A4 1.92188 -0.00002 0.00000 -0.00024 -0.00024 1.92165 A5 1.89888 0.00002 0.00000 0.00013 0.00013 1.89901 A6 1.92906 0.00000 0.00000 -0.00005 -0.00005 1.92901 A7 1.89740 0.00001 0.00000 0.00007 0.00007 1.89747 A8 1.83105 0.00000 0.00000 0.00005 0.00005 1.83110 A9 1.87214 0.00000 0.00000 0.00003 0.00003 1.87218 A10 1.98589 0.00000 0.00000 -0.00010 -0.00010 1.98579 A11 1.95478 0.00000 0.00000 -0.00003 -0.00003 1.95475 A12 1.91132 0.00001 0.00000 0.00006 0.00006 1.91139 A13 1.90845 -0.00001 0.00000 -0.00002 -0.00002 1.90842 A14 1.95478 0.00000 0.00000 -0.00003 -0.00003 1.95475 A15 1.91132 0.00001 0.00000 0.00006 0.00006 1.91139 A16 1.83105 0.00000 0.00000 0.00005 0.00005 1.83110 A17 1.90844 -0.00001 0.00000 -0.00002 -0.00002 1.90842 A18 1.87214 0.00000 0.00000 0.00004 0.00004 1.87218 A19 1.98590 0.00000 0.00000 -0.00010 -0.00010 1.98579 A20 1.91595 0.00000 0.00000 0.00002 0.00002 1.91597 A21 1.90016 0.00000 0.00000 -0.00006 -0.00006 1.90010 A22 1.85112 0.00000 0.00000 0.00008 0.00008 1.85120 A23 1.96477 0.00000 0.00000 -0.00006 -0.00006 1.96470 A24 1.93848 0.00000 0.00000 0.00006 0.00006 1.93854 A25 1.88945 0.00000 0.00000 -0.00002 -0.00002 1.88942 A26 1.91595 0.00000 0.00000 0.00002 0.00002 1.91597 A27 1.90017 0.00000 0.00000 -0.00007 -0.00007 1.90010 A28 1.85112 0.00000 0.00000 0.00008 0.00008 1.85120 A29 1.96477 0.00000 0.00000 -0.00006 -0.00006 1.96470 A30 1.93848 0.00000 0.00000 0.00006 0.00006 1.93854 A31 1.88945 0.00000 0.00000 -0.00002 -0.00002 1.88942 A32 2.12079 0.00000 0.00000 -0.00005 -0.00005 2.12073 A33 1.99734 0.00000 0.00000 -0.00002 -0.00002 1.99732 A34 2.16505 0.00001 0.00000 0.00008 0.00008 2.16513 A35 1.99734 0.00000 0.00000 -0.00002 -0.00002 1.99732 A36 2.12079 0.00000 0.00000 -0.00005 -0.00005 2.12073 A37 2.16505 0.00001 0.00000 0.00008 0.00008 2.16513 A38 1.91201 0.00000 0.00000 0.00001 0.00001 1.91202 A39 1.90632 0.00000 0.00000 0.00002 0.00002 1.90634 A40 1.90872 0.00000 0.00000 -0.00002 -0.00002 1.90870 A41 1.86483 0.00000 0.00000 0.00003 0.00003 1.86485 A42 1.93442 0.00000 0.00000 -0.00004 -0.00004 1.93438 A43 1.93695 0.00000 0.00000 0.00001 0.00001 1.93695 A44 1.90872 0.00000 0.00000 -0.00002 -0.00002 1.90870 A45 1.90632 0.00000 0.00000 0.00002 0.00002 1.90634 A46 1.91201 0.00000 0.00000 0.00001 0.00001 1.91202 A47 1.93695 0.00000 0.00000 0.00001 0.00001 1.93695 A48 1.93441 0.00000 0.00000 -0.00004 -0.00004 1.93438 A49 1.86483 0.00000 0.00000 0.00003 0.00003 1.86485 A50 1.89740 0.00001 0.00000 0.00007 0.00007 1.89747 D1 2.43848 0.00001 0.00000 -0.00047 -0.00047 2.43801 D2 -1.73246 0.00000 0.00000 -0.00071 -0.00071 -1.73317 D3 0.37993 -0.00001 0.00000 -0.00075 -0.00075 0.37918 D4 -0.37994 0.00001 0.00000 0.00076 0.00076 -0.37918 D5 -2.43850 -0.00001 0.00000 0.00048 0.00048 -2.43801 D6 1.73245 0.00000 0.00000 0.00072 0.00072 1.73317 D7 -0.22748 0.00000 0.00000 0.00043 0.00043 -0.22705 D8 -2.30891 0.00001 0.00000 0.00042 0.00042 -2.30849 D9 1.86122 0.00001 0.00000 0.00049 0.00049 1.86170 D10 -2.02515 0.00000 0.00000 -0.00004 -0.00004 -2.02519 D11 2.13779 0.00000 0.00000 -0.00004 -0.00004 2.13775 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D14 -2.12026 0.00000 0.00000 0.00002 0.00002 -2.12024 D15 2.02511 0.00000 0.00000 0.00008 0.00008 2.02519 D16 2.12023 0.00000 0.00000 0.00001 0.00001 2.12024 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -2.13783 0.00000 0.00000 0.00007 0.00007 -2.13775 D19 1.06128 0.00000 0.00000 -0.00013 -0.00013 1.06115 D20 -1.09666 0.00000 0.00000 -0.00003 -0.00003 -1.09668 D21 -3.12633 0.00000 0.00000 -0.00001 -0.00001 -3.12634 D22 3.10388 0.00000 0.00000 -0.00008 -0.00008 3.10380 D23 0.94594 0.00000 0.00000 0.00002 0.00002 0.94596 D24 -1.08373 0.00000 0.00000 0.00004 0.00004 -1.08369 D25 -1.03137 0.00000 0.00000 -0.00009 -0.00009 -1.03146 D26 3.09388 0.00000 0.00000 0.00001 0.00001 3.09389 D27 1.06420 0.00000 0.00000 0.00003 0.00003 1.06423 D28 -3.10387 0.00000 0.00000 0.00007 0.00007 -3.10380 D29 -0.94592 0.00000 0.00000 -0.00004 -0.00004 -0.94596 D30 1.08375 0.00000 0.00000 -0.00006 -0.00006 1.08369 D31 1.03138 0.00000 0.00000 0.00008 0.00008 1.03146 D32 -3.09386 0.00000 0.00000 -0.00003 -0.00003 -3.09389 D33 -1.06419 0.00000 0.00000 -0.00005 -0.00005 -1.06423 D34 -1.06127 0.00000 0.00000 0.00011 0.00011 -1.06115 D35 1.09668 0.00000 0.00000 0.00001 0.00001 1.09668 D36 3.12635 0.00000 0.00000 -0.00001 -0.00001 3.12634 D37 0.22751 0.00000 0.00000 -0.00046 -0.00046 0.22705 D38 2.30895 -0.00001 0.00000 -0.00045 -0.00045 2.30850 D39 -1.86119 -0.00001 0.00000 -0.00052 -0.00052 -1.86170 D40 2.14383 0.00000 0.00000 0.00001 0.00001 2.14383 D41 -0.99675 0.00000 0.00000 0.00002 0.00002 -0.99673 D42 0.01523 0.00000 0.00000 0.00007 0.00007 0.01530 D43 -3.12534 0.00000 0.00000 0.00008 0.00008 -3.12527 D44 -2.13441 0.00000 0.00000 0.00005 0.00005 -2.13435 D45 1.00821 0.00001 0.00000 0.00006 0.00006 1.00827 D46 1.08202 -0.00001 0.00000 -0.00011 -0.00011 1.08191 D47 -3.07833 0.00000 0.00000 -0.00010 -0.00010 -3.07843 D48 -1.04129 0.00000 0.00000 -0.00005 -0.00005 -1.04134 D49 -3.12034 0.00000 0.00000 -0.00001 -0.00001 -3.12035 D50 -0.99750 0.00000 0.00000 0.00000 0.00000 -0.99750 D51 1.03954 0.00000 0.00000 0.00005 0.00005 1.03959 D52 -0.95488 -0.00001 0.00000 -0.00007 -0.00007 -0.95494 D53 1.16797 0.00000 0.00000 -0.00006 -0.00006 1.16791 D54 -3.07818 0.00000 0.00000 -0.00001 -0.00001 -3.07819 D55 0.99675 0.00000 0.00000 -0.00002 -0.00002 0.99673 D56 -2.14383 0.00000 0.00000 0.00000 0.00000 -2.14383 D57 3.12535 0.00000 0.00000 -0.00008 -0.00008 3.12527 D58 -0.01523 0.00000 0.00000 -0.00007 -0.00007 -0.01530 D59 -1.00820 -0.00001 0.00000 -0.00006 -0.00006 -1.00827 D60 2.13440 0.00000 0.00000 -0.00005 -0.00005 2.13435 D61 1.04130 0.00000 0.00000 0.00004 0.00004 1.04134 D62 3.07834 0.00000 0.00000 0.00009 0.00009 3.07843 D63 -1.08200 0.00001 0.00000 0.00010 0.00010 -1.08190 D64 -1.03952 0.00000 0.00000 -0.00006 -0.00006 -1.03958 D65 0.99752 0.00000 0.00000 -0.00001 -0.00001 0.99750 D66 3.12036 0.00000 0.00000 0.00000 0.00000 3.12035 D67 3.07820 0.00000 0.00000 -0.00001 -0.00001 3.07819 D68 -1.16795 0.00000 0.00000 0.00004 0.00004 -1.16791 D69 0.95489 0.00001 0.00000 0.00005 0.00005 0.95494 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 3.14055 0.00000 0.00000 -0.00001 -0.00001 3.14054 D72 -3.14055 0.00000 0.00000 0.00001 0.00001 -3.14054 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 -2.10427 0.00000 0.00000 -0.00001 -0.00001 -2.10428 D76 2.10973 0.00000 0.00000 -0.00002 -0.00002 2.10971 D77 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D78 2.06917 0.00000 0.00000 0.00003 0.00003 2.06920 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 2.10425 0.00000 0.00000 0.00003 0.00003 2.10428 D81 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D82 -2.06920 0.00000 0.00000 0.00000 0.00000 -2.06920 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-4.908184D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4136 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,23) 1.4136 -DE/DX = 0.0 ! ! R5 R(2,3) 1.425 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.554 -DE/DX = -0.0001 ! ! R7 R(3,7) 1.097 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,8) 1.097 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,23) 1.425 -DE/DX = 0.0001 ! ! R12 R(9,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(9,13) 1.5109 -DE/DX = 0.0 ! ! R14 R(9,20) 1.5574 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0939 -DE/DX = 0.0 ! ! R16 R(11,15) 1.5109 -DE/DX = 0.0 ! ! R17 R(11,17) 1.5574 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0867 -DE/DX = 0.0 ! ! R19 R(13,15) 1.3387 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0867 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0974 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0942 -DE/DX = 0.0 ! ! R23 R(17,20) 1.5563 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0942 -DE/DX = 0.0 ! ! R25 R(20,22) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.798 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.5268 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.0168 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.1158 -DE/DX = 0.0 ! ! A5 A(5,1,23) 108.7978 -DE/DX = 0.0 ! ! A6 A(6,1,23) 110.527 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.7131 -DE/DX = 0.0 ! ! A8 A(2,3,4) 104.9115 -DE/DX = 0.0 ! ! A9 A(2,3,7) 107.2658 -DE/DX = 0.0 ! ! A10 A(2,3,9) 113.7832 -DE/DX = 0.0 ! ! A11 A(4,3,7) 112.0008 -DE/DX = 0.0 ! ! A12 A(4,3,9) 109.5108 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.3459 -DE/DX = 0.0 ! ! A14 A(3,4,8) 112.0009 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.5108 -DE/DX = 0.0 ! ! A16 A(3,4,23) 104.9114 -DE/DX = 0.0 ! ! A17 A(8,4,11) 109.3457 -DE/DX = 0.0 ! ! A18 A(8,4,23) 107.2656 -DE/DX = 0.0 ! ! A19 A(11,4,23) 113.7837 -DE/DX = 0.0 ! ! A20 A(3,9,10) 109.7758 -DE/DX = 0.0 ! ! A21 A(3,9,13) 108.8714 -DE/DX = 0.0 ! ! A22 A(3,9,20) 106.0614 -DE/DX = 0.0 ! ! A23 A(10,9,13) 112.5728 -DE/DX = 0.0 ! ! A24 A(10,9,20) 111.0668 -DE/DX = 0.0 ! ! A25 A(13,9,20) 108.2575 -DE/DX = 0.0 ! ! A26 A(4,11,12) 109.7757 -DE/DX = 0.0 ! ! A27 A(4,11,15) 108.8716 -DE/DX = 0.0 ! ! A28 A(4,11,17) 106.0613 -DE/DX = 0.0 ! ! A29 A(12,11,15) 112.5729 -DE/DX = 0.0 ! ! A30 A(12,11,17) 111.0669 -DE/DX = 0.0 ! ! A31 A(15,11,17) 108.2573 -DE/DX = 0.0 ! ! A32 A(9,13,14) 121.5121 -DE/DX = 0.0 ! ! A33 A(9,13,15) 114.4394 -DE/DX = 0.0 ! ! A34 A(14,13,15) 124.0485 -DE/DX = 0.0 ! ! A35 A(11,15,13) 114.4394 -DE/DX = 0.0 ! ! A36 A(11,15,16) 121.5121 -DE/DX = 0.0 ! ! A37 A(13,15,16) 124.0485 -DE/DX = 0.0 ! ! A38 A(11,17,18) 109.5503 -DE/DX = 0.0 ! ! A39 A(11,17,19) 109.2239 -DE/DX = 0.0 ! ! A40 A(11,17,20) 109.3616 -DE/DX = 0.0 ! ! A41 A(18,17,19) 106.8467 -DE/DX = 0.0 ! ! A42 A(18,17,20) 110.8338 -DE/DX = 0.0 ! ! A43 A(19,17,20) 110.9788 -DE/DX = 0.0 ! ! A44 A(9,20,17) 109.3616 -DE/DX = 0.0 ! ! A45 A(9,20,21) 109.2241 -DE/DX = 0.0 ! ! A46 A(9,20,22) 109.5501 -DE/DX = 0.0 ! ! A47 A(17,20,21) 110.9788 -DE/DX = 0.0 ! ! A48 A(17,20,22) 110.8338 -DE/DX = 0.0 ! ! A49 A(21,20,22) 106.8467 -DE/DX = 0.0 ! ! A50 A(1,23,4) 108.713 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 139.7146 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -99.2629 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 21.7683 -DE/DX = 0.0 ! ! D4 D(2,1,23,4) -21.7691 -DE/DX = 0.0 ! ! D5 D(5,1,23,4) -139.7156 -DE/DX = 0.0 ! ! D6 D(6,1,23,4) 99.262 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -13.0335 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -132.291 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 106.6399 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -116.0325 -DE/DX = 0.0 ! ! D11 D(2,3,4,11) 122.4864 -DE/DX = 0.0 ! ! D12 D(2,3,4,23) -0.0012 -DE/DX = 0.0 ! ! D13 D(7,3,4,8) -0.001 -DE/DX = 0.0 ! ! D14 D(7,3,4,11) -121.482 -DE/DX = 0.0 ! ! D15 D(7,3,4,23) 116.0303 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 121.4803 -DE/DX = 0.0 ! ! D17 D(9,3,4,11) -0.0008 -DE/DX = 0.0 ! ! D18 D(9,3,4,23) -122.4884 -DE/DX = 0.0 ! ! D19 D(2,3,9,10) 60.8071 -DE/DX = 0.0 ! ! D20 D(2,3,9,13) -62.8338 -DE/DX = 0.0 ! ! D21 D(2,3,9,20) -179.1256 -DE/DX = 0.0 ! ! D22 D(4,3,9,10) 177.8394 -DE/DX = 0.0 ! ! D23 D(4,3,9,13) 54.1985 -DE/DX = 0.0 ! ! D24 D(4,3,9,20) -62.0934 -DE/DX = 0.0 ! ! D25 D(7,3,9,10) -59.0929 -DE/DX = 0.0 ! ! D26 D(7,3,9,13) 177.2662 -DE/DX = 0.0 ! ! D27 D(7,3,9,20) 60.9743 -DE/DX = 0.0 ! ! D28 D(3,4,11,12) -177.8385 -DE/DX = 0.0 ! ! D29 D(3,4,11,15) -54.1974 -DE/DX = 0.0 ! ! D30 D(3,4,11,17) 62.0943 -DE/DX = 0.0 ! ! D31 D(8,4,11,12) 59.0938 -DE/DX = 0.0 ! ! D32 D(8,4,11,15) -177.2651 -DE/DX = 0.0 ! ! D33 D(8,4,11,17) -60.9733 -DE/DX = 0.0 ! ! D34 D(23,4,11,12) -60.8061 -DE/DX = 0.0 ! ! D35 D(23,4,11,15) 62.835 -DE/DX = 0.0 ! ! D36 D(23,4,11,17) 179.1268 -DE/DX = 0.0 ! ! D37 D(3,4,23,1) 13.0355 -DE/DX = 0.0 ! ! D38 D(8,4,23,1) 132.293 -DE/DX = 0.0 ! ! D39 D(11,4,23,1) -106.6381 -DE/DX = 0.0 ! ! D40 D(3,9,13,14) 122.8322 -DE/DX = 0.0 ! ! D41 D(3,9,13,15) -57.1095 -DE/DX = 0.0 ! ! D42 D(10,9,13,14) 0.8726 -DE/DX = 0.0 ! ! D43 D(10,9,13,15) -179.069 -DE/DX = 0.0 ! ! D44 D(20,9,13,14) -122.2924 -DE/DX = 0.0 ! ! D45 D(20,9,13,15) 57.7659 -DE/DX = 0.0 ! ! D46 D(3,9,20,17) 61.9949 -DE/DX = 0.0 ! ! D47 D(3,9,20,21) -176.3751 -DE/DX = 0.0 ! ! D48 D(3,9,20,22) -59.6615 -DE/DX = 0.0 ! ! D49 D(10,9,20,17) -178.7825 -DE/DX = 0.0 ! ! D50 D(10,9,20,21) -57.1525 -DE/DX = 0.0 ! ! D51 D(10,9,20,22) 59.5611 -DE/DX = 0.0 ! ! D52 D(13,9,20,17) -54.7105 -DE/DX = 0.0 ! ! D53 D(13,9,20,21) 66.9195 -DE/DX = 0.0 ! ! D54 D(13,9,20,22) -176.3669 -DE/DX = 0.0 ! ! D55 D(4,11,15,13) 57.1096 -DE/DX = 0.0 ! ! D56 D(4,11,15,16) -122.8324 -DE/DX = 0.0 ! ! D57 D(12,11,15,13) 179.0692 -DE/DX = 0.0 ! ! D58 D(12,11,15,16) -0.8727 -DE/DX = 0.0 ! ! D59 D(17,11,15,13) -57.7658 -DE/DX = 0.0 ! ! D60 D(17,11,15,16) 122.2923 -DE/DX = 0.0 ! ! D61 D(4,11,17,18) 59.6623 -DE/DX = 0.0 ! ! D62 D(4,11,17,19) 176.3759 -DE/DX = 0.0 ! ! D63 D(4,11,17,20) -61.9943 -DE/DX = 0.0 ! ! D64 D(12,11,17,18) -59.5602 -DE/DX = 0.0 ! ! D65 D(12,11,17,19) 57.1534 -DE/DX = 0.0 ! ! D66 D(12,11,17,20) 178.7832 -DE/DX = 0.0 ! ! D67 D(15,11,17,18) 176.3679 -DE/DX = 0.0 ! ! D68 D(15,11,17,19) -66.9185 -DE/DX = 0.0 ! ! D69 D(15,11,17,20) 54.7113 -DE/DX = 0.0 ! ! D70 D(9,13,15,11) -0.0002 -DE/DX = 0.0 ! ! D71 D(9,13,15,16) 179.94 -DE/DX = 0.0 ! ! D72 D(14,13,15,11) -179.9402 -DE/DX = 0.0 ! ! D73 D(14,13,15,16) 0.0001 -DE/DX = 0.0 ! ! D74 D(11,17,20,9) -0.0006 -DE/DX = 0.0 ! ! D75 D(11,17,20,21) -120.5658 -DE/DX = 0.0 ! ! D76 D(11,17,20,22) 120.8784 -DE/DX = 0.0 ! ! D77 D(18,17,20,9) -120.8798 -DE/DX = 0.0 ! ! D78 D(18,17,20,21) 118.555 -DE/DX = 0.0 ! ! D79 D(18,17,20,22) -0.0008 -DE/DX = 0.0 ! ! D80 D(19,17,20,9) 120.5645 -DE/DX = 0.0 ! ! D81 D(19,17,20,21) -0.0008 -DE/DX = 0.0 ! ! 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SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 14 minutes 38.7 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 31 20:32:44 2017.