Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7480. 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: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\ExoPM6TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71922 -1.13155 -0.4657 C -1.57741 -1.55518 0.12434 C -0.59303 -0.613 0.65675 C -0.88307 0.81364 0.51972 C -2.11862 1.20246 -0.15341 C -2.9988 0.2828 -0.61297 H 0.86344 -2.11156 1.15395 H -3.45971 -1.8349 -0.84675 H -1.35827 -2.61575 0.24101 C 0.60834 -1.06039 1.13336 C 0.04387 1.75723 0.86973 H -2.30723 2.27125 -0.26104 H -3.92786 0.56951 -1.10038 H 0.86453 1.5767 1.5545 H -0.05966 2.79934 0.59099 H 1.24051 -0.4805 1.79562 O 1.47135 1.19496 -0.5272 S 1.98777 -0.15694 -0.61048 O 3.24961 -0.67486 -0.19669 Add virtual bond connecting atoms O17 and C11 Dist= 3.92D+00. Add virtual bond connecting atoms O17 and H14 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3533 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4492 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4629 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4623 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3677 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4598 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3682 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3534 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0876 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.084 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.0749 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.2017 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4496 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4254 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8366 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5733 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.5901 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6551 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4166 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9188 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4374 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4776 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7373 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0973 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9636 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5097 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7388 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9302 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.328 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2117 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8788 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9095 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1121 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.3877 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 111.7598 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0313 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 122.1848 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 96.1406 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 113.2643 calculate D2E/DX2 analytically ! ! A26 A(15,11,17) 98.8089 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 122.4453 calculate D2E/DX2 analytically ! ! A28 A(14,17,18) 108.3129 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 129.6115 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.0842 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9265 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9424 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3213 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6062 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7044 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3682 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4335 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.78 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.3255 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.328 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.911 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.4271 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.3462 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.1699 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.3138 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -161.0014 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.3691 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 25.9434 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6914 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9295 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.2429 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.378 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.8042 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 167.0269 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 62.5672 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.8597 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -5.3092 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -109.7689 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.0941 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9814 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.554 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3705 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,18) -55.6114 calculate D2E/DX2 analytically ! ! D36 D(15,11,17,18) -179.5837 calculate D2E/DX2 analytically ! ! D37 D(11,17,18,19) -105.1585 calculate D2E/DX2 analytically ! ! D38 D(14,17,18,19) -76.7353 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719222 -1.131550 -0.465698 2 6 0 -1.577413 -1.555181 0.124337 3 6 0 -0.593031 -0.612998 0.656746 4 6 0 -0.883068 0.813637 0.519719 5 6 0 -2.118622 1.202458 -0.153413 6 6 0 -2.998803 0.282803 -0.612970 7 1 0 0.863443 -2.111564 1.153954 8 1 0 -3.459712 -1.834904 -0.846748 9 1 0 -1.358273 -2.615745 0.241010 10 6 0 0.608340 -1.060387 1.133361 11 6 0 0.043873 1.757234 0.869731 12 1 0 -2.307229 2.271245 -0.261035 13 1 0 -3.927863 0.569513 -1.100377 14 1 0 0.864534 1.576701 1.554497 15 1 0 -0.059656 2.799335 0.590989 16 1 0 1.240509 -0.480499 1.795619 17 8 0 1.471349 1.194961 -0.527204 18 16 0 1.987765 -0.156938 -0.610475 19 8 0 3.249610 -0.674858 -0.196694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353267 0.000000 3 C 2.459566 1.462934 0.000000 4 C 2.850660 2.499948 1.462253 0.000000 5 C 2.430193 2.823938 2.505926 1.459754 0.000000 6 C 1.449224 2.437654 2.863979 2.457866 1.353394 7 H 4.052060 2.706927 2.148076 3.465452 4.645930 8 H 1.090060 2.136422 3.459972 3.939682 3.391873 9 H 2.134116 1.089234 2.183902 3.473350 3.913103 10 C 3.692523 2.457736 1.367703 2.472412 3.769957 11 C 4.214634 3.762482 2.463536 1.368248 2.455806 12 H 3.433750 3.914419 3.478456 2.182300 1.090624 13 H 2.181111 3.396890 3.950559 3.457612 2.137923 14 H 4.925355 4.221036 2.779431 2.169596 3.457779 15 H 4.862277 4.634993 3.454393 2.150833 2.709888 16 H 4.606180 3.448015 2.162512 2.795047 4.232592 17 O 4.793467 4.157251 2.988665 2.604752 3.609386 18 S 4.809008 3.899426 2.911073 3.234353 4.349630 19 O 5.992319 4.917131 3.936760 4.450606 5.687188 6 7 8 9 10 6 C 0.000000 7 H 4.875649 0.000000 8 H 2.179856 4.771689 0.000000 9 H 3.438343 2.454320 2.491782 0.000000 10 C 4.226738 1.081885 4.590180 2.661390 0.000000 11 C 3.691914 3.964855 5.303288 4.635110 2.885674 12 H 2.134487 5.591455 4.304850 5.003523 4.641622 13 H 1.087622 5.935217 2.462664 4.306737 5.312560 14 H 4.614917 3.709951 6.008671 4.923690 2.682764 15 H 4.052288 5.028516 5.924832 5.579604 3.954471 16 H 4.935149 1.792843 5.559550 3.705368 1.083740 17 O 4.563074 3.758849 5.796340 4.808159 2.930675 18 S 5.005920 2.863193 5.704945 4.238718 2.399999 19 O 6.335066 3.095508 6.839830 5.019085 2.982279 11 12 13 14 15 11 C 0.000000 12 H 2.659045 0.000000 13 H 4.589847 2.495364 0.000000 14 H 1.083965 3.720031 5.570445 0.000000 15 H 1.083693 2.460977 4.774500 1.810334 0.000000 16 H 2.701232 4.938458 6.016759 2.105129 3.728119 17 O 2.074914 3.937878 5.465455 2.201688 2.483616 18 S 3.103833 4.946226 5.980166 2.992366 3.791438 19 O 4.162822 6.289843 7.340383 3.718168 4.862273 16 17 18 19 16 H 0.000000 17 O 2.873319 0.000000 18 S 2.540152 1.449569 0.000000 19 O 2.836119 2.601475 1.425380 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.719222 -1.131550 -0.465698 2 6 0 -1.577413 -1.555181 0.124337 3 6 0 -0.593031 -0.612998 0.656746 4 6 0 -0.883068 0.813637 0.519719 5 6 0 -2.118622 1.202458 -0.153413 6 6 0 -2.998803 0.282803 -0.612970 7 1 0 0.863443 -2.111564 1.153954 8 1 0 -3.459712 -1.834904 -0.846748 9 1 0 -1.358273 -2.615745 0.241010 10 6 0 0.608340 -1.060387 1.133361 11 6 0 0.043873 1.757234 0.869731 12 1 0 -2.307229 2.271245 -0.261035 13 1 0 -3.927863 0.569513 -1.100377 14 1 0 0.864534 1.576701 1.554497 15 1 0 -0.059656 2.799335 0.590989 16 1 0 1.240509 -0.480499 1.795619 17 8 0 1.471349 1.194961 -0.527204 18 16 0 1.987765 -0.156938 -0.610475 19 8 0 3.249610 -0.674858 -0.196694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9882692 0.6898024 0.5920758 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.138584641805 -2.138319468402 -0.880041745055 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.980878337053 -2.938866043338 0.234962813762 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.120665943994 -1.158398209325 1.241070014446 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.668756437980 1.537551233162 0.982126511635 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.003615119168 2.272316441702 -0.289908619647 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.666916159384 0.534420357689 -1.158345492097 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.631671031035 -3.990277545889 2.180656965525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.537907948124 -3.467465900579 -1.600121887991 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.566763755576 -4.943041550414 0.455442830864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.149596228612 -2.003840897911 2.141741835271 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.082908196285 3.320691140104 1.643553334858 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.360030692603 4.292031166675 -0.493284725520 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.422585119515 1.076223740125 -2.079411237349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.633732733666 2.979533209615 2.937573539970 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -0.112733257300 5.289976633231 1.116807293125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 2.344222510108 -0.908011392121 3.393228084584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 2.780446895811 2.258149153768 -0.996271240584 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 3.756331702265 -0.296569717153 -1.153630625396 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 6.140873172813 -1.275296679804 -0.371697856404 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0440939125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = -0.371779021373E-02 A.U. after 22 cycles NFock= 21 Conv=0.71D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.17D-01 Max=4.80D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.26D-02 Max=7.93D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.87D-02 Max=2.52D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.38D-03 Max=6.52D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.59D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.47D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.21D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.05D-05 Max=9.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=2.38D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.39D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.08D-07 Max=7.60D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.23D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.10D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.89 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17150 -1.10103 -1.08445 -1.01765 -0.99156 Alpha occ. eigenvalues -- -0.90492 -0.84721 -0.77445 -0.74736 -0.71696 Alpha occ. eigenvalues -- -0.63590 -0.61270 -0.59316 -0.56154 -0.54525 Alpha occ. eigenvalues -- -0.54117 -0.53051 -0.51949 -0.51193 -0.49635 Alpha occ. eigenvalues -- -0.48187 -0.45663 -0.44477 -0.43490 -0.42922 Alpha occ. eigenvalues -- -0.40085 -0.38046 -0.34448 -0.31298 Alpha virt. eigenvalues -- -0.03660 -0.01451 0.02183 0.03154 0.04067 Alpha virt. eigenvalues -- 0.08961 0.10145 0.13946 0.14112 0.15668 Alpha virt. eigenvalues -- 0.16641 0.18136 0.18748 0.19133 0.20464 Alpha virt. eigenvalues -- 0.20709 0.21112 0.21259 0.21361 0.22099 Alpha virt. eigenvalues -- 0.22216 0.22366 0.23534 0.28049 0.28990 Alpha virt. eigenvalues -- 0.29538 0.30138 0.33223 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17150 -1.10103 -1.08445 -1.01765 -0.99156 1 1 C 1S 0.00659 0.27058 -0.19604 0.37622 -0.15068 2 1PX 0.00454 0.07779 -0.04675 0.01653 -0.09427 3 1PY 0.00188 0.05905 -0.03967 0.06222 0.10171 4 1PZ 0.00198 0.03978 -0.02458 0.00875 -0.04837 5 2 C 1S 0.01748 0.29431 -0.18667 0.15318 -0.36903 6 1PX 0.00916 -0.00634 0.02369 -0.16174 -0.04502 7 1PY 0.00754 0.10562 -0.05902 0.01651 -0.01273 8 1PZ 0.00301 -0.00422 0.01064 -0.08207 -0.02218 9 3 C 1S 0.06032 0.36995 -0.15666 -0.27303 -0.31866 10 1PX 0.02733 -0.03516 0.05122 -0.15267 -0.04277 11 1PY 0.00709 0.04358 -0.00092 -0.06933 0.19166 12 1PZ -0.00130 -0.03205 0.02114 -0.06672 -0.00733 13 4 C 1S 0.04176 0.37046 -0.14397 -0.29475 0.27976 14 1PX 0.01941 -0.00823 0.05147 -0.17149 -0.04752 15 1PY -0.01053 -0.05428 0.03393 -0.02709 0.20595 16 1PZ 0.00191 -0.02164 0.01786 -0.07598 -0.03556 17 5 C 1S 0.01022 0.29440 -0.18051 0.12888 0.39102 18 1PX 0.00630 0.03382 0.00247 -0.14022 0.02561 19 1PY -0.00417 -0.09534 0.06373 -0.09035 0.00515 20 1PZ 0.00230 0.01688 -0.00111 -0.07157 0.01357 21 6 C 1S 0.00551 0.26518 -0.19100 0.35799 0.19300 22 1PX 0.00398 0.09357 -0.05731 0.03767 0.05285 23 1PY -0.00070 -0.01863 0.01625 -0.05992 0.13262 24 1PZ 0.00174 0.04861 -0.03057 0.02019 0.02767 25 7 H 1S 0.03020 0.05261 -0.02627 -0.10170 -0.13818 26 8 H 1S 0.00113 0.07787 -0.06021 0.14513 -0.06152 27 9 H 1S 0.00672 0.08998 -0.05759 0.03994 -0.16989 28 10 C 1S 0.08302 0.17355 -0.05600 -0.30312 -0.30791 29 1PX 0.01416 -0.08867 0.03223 0.07262 0.10369 30 1PY 0.02558 0.04614 0.00119 -0.06568 0.01350 31 1PZ -0.02475 -0.03607 0.01059 0.02083 0.04197 32 11 C 1S 0.03519 0.20019 -0.02640 -0.35128 0.29958 33 1PX 0.00733 -0.05187 0.04378 0.04822 -0.08997 34 1PY -0.02220 -0.07904 0.01179 0.08885 -0.01695 35 1PZ -0.00396 -0.02936 -0.00200 0.00587 -0.03808 36 12 H 1S 0.00285 0.09186 -0.05484 0.02830 0.18037 37 13 H 1S 0.00085 0.07525 -0.05782 0.13608 0.07761 38 14 H 1S 0.02846 0.07941 0.00472 -0.15514 0.09076 39 15 H 1S 0.00805 0.06688 -0.00928 -0.12290 0.14093 40 16 H 1S 0.05117 0.06349 -0.01527 -0.13776 -0.09432 41 17 O 1S 0.40603 0.24718 0.56561 0.13553 0.03002 42 1PX 0.10549 -0.01185 0.05039 0.06309 -0.01837 43 1PY -0.21598 -0.06892 -0.16840 -0.04710 0.01495 44 1PZ 0.00972 0.01308 -0.01431 -0.04750 0.01608 45 18 S 1S 0.62480 -0.02373 0.04286 0.03327 -0.00800 46 1PX 0.15571 -0.18528 -0.26523 0.00993 0.03601 47 1PY 0.12097 0.13866 0.31245 0.08291 0.01623 48 1PZ 0.11628 -0.01222 -0.04838 -0.04350 -0.01344 49 1D 0 -0.05667 0.00186 -0.01069 -0.01057 -0.00289 50 1D+1 0.02740 -0.01845 -0.02471 0.00287 0.00419 51 1D-1 -0.00910 0.00916 0.01524 0.00058 0.00192 52 1D+2 0.00303 -0.03284 -0.06872 -0.01655 0.00313 53 1D-2 -0.07790 0.00559 -0.00641 -0.00960 -0.00585 54 19 O 1S 0.47778 -0.29704 -0.46779 -0.03071 0.04685 55 1PX -0.23373 0.08708 0.12755 0.00953 -0.00331 56 1PY 0.12378 -0.03011 -0.02663 0.01136 0.00924 57 1PZ -0.06415 0.03611 0.04547 -0.00931 -0.00822 6 7 8 9 10 O O O O O Eigenvalues -- -0.90492 -0.84721 -0.77445 -0.74736 -0.71696 1 1 C 1S 0.30785 0.26578 0.10657 0.13566 -0.19768 2 1PX 0.08452 -0.18298 -0.14422 -0.00020 0.05196 3 1PY -0.16176 0.08898 0.17004 -0.11347 0.13050 4 1PZ 0.04412 -0.09701 -0.07358 -0.00239 0.02553 5 2 C 1S 0.26915 -0.21036 -0.29545 -0.03975 0.13057 6 1PX -0.17733 -0.11876 -0.02505 -0.15374 0.19996 7 1PY -0.03222 -0.05057 0.20119 -0.04815 0.03604 8 1PZ -0.08972 -0.06642 -0.00945 -0.08710 0.10076 9 3 C 1S -0.15382 -0.16556 0.19953 -0.15862 0.13696 10 1PX -0.14865 0.23681 -0.02168 0.05198 -0.10735 11 1PY 0.04429 -0.03184 0.31855 0.08401 -0.11431 12 1PZ -0.06343 0.10894 -0.00027 0.00162 -0.07499 13 4 C 1S 0.10684 -0.20138 0.22935 0.12656 -0.16342 14 1PX 0.14406 0.18375 0.09884 -0.08284 0.12842 15 1PY 0.13450 0.11031 -0.28204 0.08663 -0.06105 16 1PZ 0.06458 0.08622 0.06137 -0.03515 0.07231 17 5 C 1S -0.29623 -0.17427 -0.28072 0.08092 -0.11181 18 1PX 0.14354 -0.15669 0.06905 0.14244 -0.20105 19 1PY 0.04943 -0.02280 -0.18797 0.05964 -0.06439 20 1PZ 0.07282 -0.08680 0.03995 0.07818 -0.10737 21 6 C 1S -0.25512 0.30972 0.09509 -0.15795 0.19611 22 1PX -0.03609 -0.12805 -0.06202 0.05308 -0.07745 23 1PY -0.20813 -0.13696 -0.22864 -0.06033 0.10917 24 1PZ -0.01933 -0.06860 -0.03088 0.02828 -0.04207 25 7 H 1S -0.14467 0.15716 -0.17789 0.06769 -0.15141 26 8 H 1S 0.15518 0.17812 0.05699 0.10592 -0.16979 27 9 H 1S 0.11217 -0.08168 -0.25463 -0.01410 0.06897 28 10 C 1S -0.32773 0.32558 -0.16825 0.09897 -0.24234 29 1PX 0.03962 0.09198 -0.07607 0.15697 -0.12553 30 1PY -0.00035 0.01064 0.15625 0.00493 0.02848 31 1PZ 0.01264 0.05343 -0.03307 0.01796 -0.11430 32 11 C 1S 0.37686 0.26267 -0.15523 -0.10201 0.21649 33 1PX -0.01694 0.09964 -0.03424 -0.13755 0.12029 34 1PY -0.00025 0.03957 -0.18405 -0.05593 0.09530 35 1PZ -0.00162 0.05473 0.00255 -0.01624 0.09965 36 12 H 1S -0.12257 -0.06853 -0.24827 0.05230 -0.06216 37 13 H 1S -0.12275 0.19913 0.04766 -0.11583 0.15918 38 14 H 1S 0.16008 0.18924 -0.07636 -0.10647 0.17668 39 15 H 1S 0.17275 0.12850 -0.17685 -0.07338 0.13569 40 16 H 1S -0.12876 0.21070 -0.07561 0.10637 -0.18076 41 17 O 1S 0.04813 -0.03917 -0.04643 -0.42561 -0.28400 42 1PX -0.03274 -0.04677 0.01142 0.08911 0.04907 43 1PY 0.03539 0.02043 -0.04148 -0.25362 -0.14945 44 1PZ 0.03310 0.06712 -0.02223 -0.04499 0.01622 45 18 S 1S -0.03541 0.01008 0.01882 0.42710 0.29862 46 1PX 0.04013 -0.04106 0.00165 -0.07154 -0.00482 47 1PY 0.01585 -0.04456 0.01445 -0.03512 -0.00562 48 1PZ -0.01577 0.06361 -0.02108 -0.00422 -0.04104 49 1D 0 -0.00296 0.01067 -0.00328 0.00848 0.00043 50 1D+1 0.00437 -0.00618 0.00057 -0.00599 -0.00157 51 1D-1 0.00372 0.00215 0.00025 -0.00297 0.00594 52 1D+2 0.00534 0.00520 0.00126 -0.00777 0.00322 53 1D-2 -0.00573 0.00819 -0.00376 0.00826 0.00253 54 19 O 1S 0.06391 -0.03794 -0.00194 -0.42464 -0.28023 55 1PX 0.00665 -0.01454 0.00061 -0.19930 -0.14895 56 1PY 0.00761 -0.01190 0.00798 0.06149 0.07027 57 1PZ -0.00859 0.02421 -0.01207 -0.04863 -0.07196 11 12 13 14 15 O O O O O Eigenvalues -- -0.63590 -0.61270 -0.59316 -0.56154 -0.54525 1 1 C 1S -0.03361 -0.03154 -0.18273 -0.00313 -0.02591 2 1PX 0.27671 0.11989 0.10916 0.02083 -0.13174 3 1PY 0.18560 -0.27913 0.12681 -0.00841 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0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.04835 52 1D+2 0.00000 0.09683 53 1D-2 0.00000 0.00000 0.20873 54 19 O 1S 0.00000 0.00000 0.00000 1.87427 55 1PX 0.00000 0.00000 0.00000 0.00000 1.50233 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.61555 57 1PZ 0.00000 1.63207 Gross orbital populations: 1 1 1 C 1S 1.10822 2 1PX 0.99977 3 1PY 1.00193 4 1PZ 0.94943 5 2 C 1S 1.11346 6 1PX 1.01295 7 1PY 1.07712 8 1PZ 1.05220 9 3 C 1S 1.08855 10 1PX 0.90680 11 1PY 0.93022 12 1PZ 0.87717 13 4 C 1S 1.08697 14 1PX 0.99466 15 1PY 0.97699 16 1PZ 1.07796 17 5 C 1S 1.11004 18 1PX 0.96200 19 1PY 1.05548 20 1PZ 0.94556 21 6 C 1S 1.10552 22 1PX 1.06582 23 1PY 0.98716 24 1PZ 1.06046 25 7 H 1S 0.82457 26 8 H 1S 0.85880 27 9 H 1S 0.84015 28 10 C 1S 1.12760 29 1PX 1.08284 30 1PY 1.17116 31 1PZ 1.15233 32 11 C 1S 1.13636 33 1PX 0.96919 34 1PY 1.07007 35 1PZ 0.92506 36 12 H 1S 0.85671 37 13 H 1S 0.84613 38 14 H 1S 0.85235 39 15 H 1S 0.85209 40 16 H 1S 0.82381 41 17 O 1S 1.88354 42 1PX 1.61787 43 1PY 1.50556 44 1PZ 1.62381 45 18 S 1S 1.88431 46 1PX 0.80567 47 1PY 0.82713 48 1PZ 0.81283 49 1D 0 0.07448 50 1D+1 0.05100 51 1D-1 0.04835 52 1D+2 0.09683 53 1D-2 0.20873 54 19 O 1S 1.87427 55 1PX 1.50233 56 1PY 1.61555 57 1PZ 1.63207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.059350 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.255729 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802745 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136581 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.073080 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218967 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824571 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858803 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840153 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.533930 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.100678 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856712 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846126 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852348 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852091 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823809 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.630772 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.809329 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.624227 Mulliken charges: 1 1 C -0.059350 2 C -0.255729 3 C 0.197255 4 C -0.136581 5 C -0.073080 6 C -0.218967 7 H 0.175429 8 H 0.141197 9 H 0.159847 10 C -0.533930 11 C -0.100678 12 H 0.143288 13 H 0.153874 14 H 0.147652 15 H 0.147909 16 H 0.176191 17 O -0.630772 18 S 1.190671 19 O -0.624227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081847 2 C -0.095882 3 C 0.197255 4 C -0.136581 5 C 0.070208 6 C -0.065093 10 C -0.182310 11 C 0.194883 17 O -0.630772 18 S 1.190671 19 O -0.624227 APT charges: 1 1 C 0.103567 2 C -0.393736 3 C 0.462717 4 C -0.421476 5 C 0.036320 6 C -0.429948 7 H 0.227075 8 H 0.172420 9 H 0.183243 10 C -0.853026 11 C 0.025057 12 H 0.160903 13 H 0.199827 14 H 0.131170 15 H 0.187578 16 H 0.182726 17 O -0.542138 18 S 1.386730 19 O -0.819006 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.275988 2 C -0.210493 3 C 0.462717 4 C -0.421476 5 C 0.197223 6 C -0.230121 10 C -0.443224 11 C 0.343805 17 O -0.542138 18 S 1.386730 19 O -0.819006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5767 Y= 0.6048 Z= -0.4851 Tot= 2.6908 N-N= 3.370440939125D+02 E-N=-6.026048906154D+02 KE=-3.430828431657D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171496 -0.902653 2 O -1.101026 -1.060179 3 O -1.084452 -0.914050 4 O -1.017649 -1.015926 5 O -0.991556 -1.003652 6 O -0.904921 -0.909157 7 O -0.847208 -0.859511 8 O -0.774454 -0.776873 9 O -0.747364 -0.653446 10 O -0.716956 -0.685256 11 O -0.635896 -0.621015 12 O -0.612699 -0.579059 13 O -0.593160 -0.609853 14 O -0.561539 -0.448550 15 O -0.545252 -0.407152 16 O -0.541168 -0.429769 17 O -0.530509 -0.525467 18 O -0.519485 -0.433407 19 O -0.511926 -0.530810 20 O -0.496346 -0.473103 21 O -0.481874 -0.446397 22 O -0.456627 -0.440907 23 O -0.444769 -0.333031 24 O -0.434905 -0.426014 25 O -0.429220 -0.290236 26 O -0.400846 -0.388388 27 O -0.380460 -0.367025 28 O -0.344484 -0.282641 29 O -0.312978 -0.340614 30 V -0.036602 -0.291067 31 V -0.014511 -0.169123 32 V 0.021829 -0.141791 33 V 0.031542 -0.253316 34 V 0.040667 -0.208864 35 V 0.089613 -0.203580 36 V 0.101448 -0.068656 37 V 0.139465 -0.214945 38 V 0.141120 -0.211190 39 V 0.156681 -0.225913 40 V 0.166410 -0.197520 41 V 0.181357 -0.215024 42 V 0.187481 -0.208088 43 V 0.191334 -0.215691 44 V 0.204642 -0.216427 45 V 0.207088 -0.238476 46 V 0.211123 -0.242400 47 V 0.212589 -0.257503 48 V 0.213607 -0.237720 49 V 0.220993 -0.222557 50 V 0.222164 -0.212265 51 V 0.223657 -0.223561 52 V 0.235338 -0.255284 53 V 0.280489 -0.061928 54 V 0.289905 -0.119707 55 V 0.295382 -0.095248 56 V 0.301384 -0.102329 57 V 0.332232 -0.036362 Total kinetic energy from orbitals=-3.430828431657D+01 Exact polarizability: 156.153 -10.730 117.531 19.521 -0.473 46.996 Approx polarizability: 124.197 -15.289 106.471 20.279 -1.662 37.736 Calling FoFJK, ICntrl= 100127 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 0.000002330 -0.000006172 0.000000615 2 6 0.000000084 0.000002451 -0.000004375 3 6 0.000034555 -0.000020433 0.000050263 4 6 0.000033580 -0.000013136 -0.000018376 5 6 -0.000020182 0.000005659 -0.000006330 6 6 0.000001342 0.000002910 -0.000006864 7 1 -0.000011063 -0.000000755 -0.000007870 8 1 0.000000280 -0.000000385 -0.000000600 9 1 0.000001719 -0.000000444 -0.000002558 10 6 -0.000026719 -0.000006509 -0.000113398 11 6 -0.001824534 0.000758391 0.001869736 12 1 -0.000003352 0.000000523 0.000004170 13 1 -0.000001314 0.000000341 0.000000879 14 1 -0.000024421 0.000000926 -0.000020277 15 1 -0.000010580 0.000000893 -0.000000539 16 1 0.000027910 0.000055844 0.000023308 17 8 0.001855521 -0.000742491 -0.001831162 18 16 -0.000034054 -0.000042954 0.000067242 19 8 -0.000001101 0.000005342 -0.000003864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869736 RMS 0.000509226 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002282363 RMS 0.000267571 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03863 0.00523 0.00672 0.00855 0.01077 Eigenvalues --- 0.01491 0.01731 0.01919 0.02255 0.02281 Eigenvalues --- 0.02376 0.02630 0.02811 0.03046 0.03247 Eigenvalues --- 0.03428 0.05982 0.07375 0.07954 0.08796 Eigenvalues --- 0.09435 0.10343 0.10709 0.10942 0.11153 Eigenvalues --- 0.11202 0.13458 0.14780 0.14935 0.16345 Eigenvalues --- 0.18314 0.21412 0.25263 0.26237 0.26416 Eigenvalues --- 0.26608 0.27226 0.27451 0.27682 0.28041 Eigenvalues --- 0.30722 0.40029 0.40707 0.43302 0.44802 Eigenvalues --- 0.49154 0.60481 0.64327 0.68072 0.70967 Eigenvalues --- 0.84554 Eigenvectors required to have negative eigenvalues: R17 D20 D25 D18 D28 1 -0.69135 0.32298 -0.29375 0.25985 -0.24264 R18 R19 A29 D35 R7 1 -0.16602 0.14866 -0.14526 -0.11269 0.11033 RFO step: Lambda0=8.148966588D-05 Lambda=-9.80747892D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01815315 RMS(Int)= 0.00022343 Iteration 2 RMS(Cart)= 0.00032916 RMS(Int)= 0.00006240 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55730 0.00000 0.00000 0.00186 0.00186 2.55917 R2 2.73864 0.00001 0.00000 -0.00232 -0.00232 2.73631 R3 2.05992 0.00000 0.00000 0.00020 0.00020 2.06012 R4 2.76454 0.00000 0.00000 -0.00344 -0.00344 2.76110 R5 2.05835 0.00000 0.00000 0.00003 0.00003 2.05838 R6 2.76326 -0.00004 0.00000 -0.00558 -0.00557 2.75768 R7 2.58458 -0.00006 0.00000 0.00777 0.00777 2.59236 R8 2.75854 0.00002 0.00000 -0.00203 -0.00203 2.75651 R9 2.58561 -0.00002 0.00000 0.00445 0.00445 2.59007 R10 2.55754 0.00001 0.00000 0.00148 0.00148 2.55903 R11 2.06098 0.00000 0.00000 0.00003 0.00003 2.06101 R12 2.05531 0.00000 0.00000 0.00008 0.00008 2.05539 R13 2.04447 0.00000 0.00000 0.00126 0.00126 2.04572 R14 2.04797 0.00006 0.00000 0.00250 0.00250 2.05047 R15 2.04840 -0.00017 0.00000 -0.00008 -0.00008 2.04832 R16 2.04788 0.00000 0.00000 0.00019 0.00019 2.04808 R17 3.92102 0.00228 0.00000 0.00301 0.00302 3.92403 R18 4.16059 0.00042 0.00000 0.00965 0.00965 4.17024 R19 2.73929 0.00002 0.00000 0.00847 0.00847 2.74776 R20 2.69358 0.00000 0.00000 0.00477 0.00477 2.69835 A1 2.10900 0.00000 0.00000 -0.00020 -0.00020 2.10880 A2 2.12185 0.00000 0.00000 -0.00077 -0.00077 2.12108 A3 2.05233 0.00000 0.00000 0.00097 0.00097 2.05331 A4 2.12328 -0.00001 0.00000 -0.00083 -0.00083 2.12245 A5 2.11912 0.00000 0.00000 -0.00063 -0.00064 2.11848 A6 2.04062 0.00000 0.00000 0.00146 0.00146 2.04208 A7 2.04967 0.00001 0.00000 0.00131 0.00131 2.05098 A8 2.10273 0.00004 0.00000 0.00036 0.00035 2.10308 A9 2.12472 -0.00006 0.00000 -0.00233 -0.00234 2.12238 A10 2.06119 0.00001 0.00000 0.00112 0.00112 2.06231 A11 2.11121 -0.00009 0.00000 -0.00126 -0.00126 2.10995 A12 2.10329 0.00008 0.00000 -0.00025 -0.00025 2.10304 A13 2.12474 -0.00001 0.00000 -0.00090 -0.00090 2.12385 A14 2.04082 0.00001 0.00000 0.00122 0.00122 2.04204 A15 2.11757 0.00001 0.00000 -0.00033 -0.00033 2.11725 A16 2.09809 0.00000 0.00000 -0.00052 -0.00053 2.09756 A17 2.05737 0.00000 0.00000 0.00107 0.00107 2.05844 A18 2.12772 0.00000 0.00000 -0.00055 -0.00055 2.12717 A19 2.13126 0.00000 0.00000 -0.00462 -0.00495 2.12631 A20 2.15352 -0.00002 0.00000 -0.00658 -0.00691 2.14662 A21 1.95058 0.00003 0.00000 -0.00233 -0.00268 1.94790 A22 2.16476 0.00006 0.00000 -0.00037 -0.00038 2.16437 A23 2.13253 -0.00002 0.00000 -0.00142 -0.00141 2.13111 A24 1.67797 0.00026 0.00000 -0.00500 -0.00500 1.67297 A25 1.97683 0.00000 0.00000 0.00140 0.00140 1.97823 A26 1.72454 0.00017 0.00000 0.00486 0.00485 1.72940 A27 2.13707 -0.00017 0.00000 -0.00915 -0.00916 2.12792 A28 1.89042 -0.00003 0.00000 -0.01487 -0.01487 1.87555 A29 2.26215 -0.00001 0.00000 -0.01555 -0.01555 2.24659 D1 0.01892 0.00001 0.00000 0.00134 0.00134 0.02026 D2 3.14031 0.00002 0.00000 0.00100 0.00100 3.14131 D3 -3.12313 0.00000 0.00000 0.00093 0.00093 -3.12221 D4 -0.00175 0.00001 0.00000 0.00059 0.00059 -0.00115 D5 -0.00561 -0.00001 0.00000 0.00091 0.00091 -0.00470 D6 3.13472 -0.00001 0.00000 0.00021 0.00021 3.13493 D7 3.13643 0.00000 0.00000 0.00130 0.00130 3.13774 D8 -0.00643 0.00000 0.00000 0.00061 0.00061 -0.00582 D9 -0.00757 0.00000 0.00000 -0.00294 -0.00294 -0.01051 D10 -3.03303 0.00004 0.00000 0.00350 0.00351 -3.02953 D11 -3.12982 -0.00001 0.00000 -0.00259 -0.00260 -3.13242 D12 0.12790 0.00003 0.00000 0.00384 0.00385 0.13175 D13 -0.01590 -0.00002 0.00000 0.00234 0.00234 -0.01356 D14 -3.02687 0.00000 0.00000 0.00567 0.00568 -3.02120 D15 3.00801 -0.00005 0.00000 -0.00400 -0.00399 3.00402 D16 -0.00297 -0.00004 0.00000 -0.00066 -0.00065 -0.00362 D17 -0.02293 -0.00002 0.00000 -0.01028 -0.01022 -0.03315 D18 -2.81000 -0.00003 0.00000 0.03879 0.03874 -2.77127 D19 -3.04332 0.00002 0.00000 -0.00381 -0.00376 -3.04708 D20 0.45280 0.00001 0.00000 0.04525 0.04520 0.49799 D21 0.02952 0.00002 0.00000 -0.00025 -0.00024 0.02928 D22 -3.12291 0.00001 0.00000 -0.00059 -0.00059 -3.12350 D23 3.04111 -0.00001 0.00000 -0.00365 -0.00365 3.03747 D24 -0.11132 -0.00002 0.00000 -0.00399 -0.00400 -0.11531 D25 -0.38055 0.00033 0.00000 -0.01538 -0.01538 -0.39594 D26 2.91517 -0.00008 0.00000 -0.01217 -0.01217 2.90300 D27 1.09200 -0.00045 0.00000 -0.01429 -0.01428 1.07772 D28 2.89480 0.00034 0.00000 -0.01206 -0.01207 2.88273 D29 -0.09266 -0.00006 0.00000 -0.00885 -0.00885 -0.10151 D30 -1.91583 -0.00044 0.00000 -0.01097 -0.01097 -1.92680 D31 -0.01910 -0.00001 0.00000 -0.00141 -0.00141 -0.02051 D32 3.12381 -0.00001 0.00000 -0.00068 -0.00068 3.12313 D33 3.13381 0.00000 0.00000 -0.00106 -0.00106 3.13275 D34 -0.00647 0.00000 0.00000 -0.00033 -0.00033 -0.00680 D35 -0.97060 0.00005 0.00000 -0.01867 -0.01868 -0.98928 D36 -3.13433 -0.00004 0.00000 -0.01704 -0.01704 3.13182 D37 -1.83536 0.00007 0.00000 0.01452 0.01451 -1.82085 D38 -1.33928 -0.00008 0.00000 0.00683 0.00684 -1.33244 Item Value Threshold Converged? Maximum Force 0.002282 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.098694 0.001800 NO RMS Displacement 0.018115 0.001200 NO Predicted change in Energy=-8.431677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721131 -1.129297 -0.464450 2 6 0 -1.572988 -1.551785 0.116304 3 6 0 -0.590838 -0.608755 0.646327 4 6 0 -0.884466 0.814750 0.516016 5 6 0 -2.124233 1.204113 -0.146651 6 6 0 -3.006040 0.283556 -0.603589 7 1 0 0.874753 -2.105490 1.128007 8 1 0 -3.461264 -1.834297 -0.843454 9 1 0 -1.349617 -2.612242 0.225859 10 6 0 0.621079 -1.053224 1.110639 11 6 0 0.046832 1.759711 0.859948 12 1 0 -2.316379 2.272786 -0.249172 13 1 0 -3.939237 0.570459 -1.083012 14 1 0 0.866455 1.581425 1.546477 15 1 0 -0.056146 2.800316 0.575076 16 1 0 1.235016 -0.482795 1.799879 17 8 0 1.467062 1.176007 -0.537952 18 16 0 1.985445 -0.181637 -0.586438 19 8 0 3.252228 -0.670338 -0.144467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354253 0.000000 3 C 2.458239 1.461112 0.000000 4 C 2.848504 2.496862 1.459304 0.000000 5 C 2.429421 2.822762 2.503319 1.458681 0.000000 6 C 1.447995 2.437285 2.862117 2.456982 1.354179 7 H 4.052068 2.705840 2.149462 3.463696 4.644582 8 H 1.090167 2.136944 3.458431 3.937702 3.391919 9 H 2.134643 1.089250 2.183231 3.470566 3.911950 10 C 3.695546 2.459919 1.371817 2.471755 3.770024 11 C 4.214501 3.760695 2.462091 1.370604 2.456716 12 H 3.432833 3.913252 3.476017 2.182145 1.090639 13 H 2.180728 3.397265 3.948790 3.456616 2.138347 14 H 4.925710 4.220579 2.780443 2.171489 3.457349 15 H 4.860516 4.631637 3.451483 2.152225 2.710302 16 H 4.603939 3.444134 2.163398 2.797165 4.233106 17 O 4.781296 4.136521 2.970327 2.602122 3.612659 18 S 4.802582 3.877318 2.887797 3.231807 4.359262 19 O 5.999504 4.911992 3.924067 4.444543 5.693848 6 7 8 9 10 6 C 0.000000 7 H 4.875092 0.000000 8 H 2.179464 4.770875 0.000000 9 H 3.437640 2.453261 2.491522 0.000000 10 C 4.228659 1.082551 4.592829 2.664023 0.000000 11 C 3.693373 3.961956 5.303320 4.633153 2.881876 12 H 2.135012 5.590103 4.304888 5.002377 4.641130 13 H 1.087665 5.934965 2.463473 4.306839 5.314597 14 H 4.615568 3.710597 6.009000 4.923601 2.681704 15 H 4.052802 5.023867 5.923402 5.575912 3.949079 16 H 4.934624 1.792859 5.555971 3.700326 1.085062 17 O 4.561735 3.727529 5.783049 4.782041 2.898795 18 S 5.013145 2.806095 5.697716 4.205984 2.345470 19 O 6.347175 3.054708 6.849405 5.008504 2.940211 11 12 13 14 15 11 C 0.000000 12 H 2.660481 0.000000 13 H 4.591095 2.495370 0.000000 14 H 1.083924 3.719244 5.570543 0.000000 15 H 1.083796 2.462992 4.774925 1.811217 0.000000 16 H 2.706305 4.940065 6.016087 2.112120 3.734441 17 O 2.076509 3.949778 5.467344 2.206794 2.489453 18 S 3.101465 4.964235 5.992836 2.984937 3.795952 19 O 4.145909 6.299391 7.357827 3.690751 4.848559 16 17 18 19 16 H 0.000000 17 O 2.875921 0.000000 18 S 2.519593 1.454052 0.000000 19 O 2.807989 2.598199 1.427903 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.717904 -1.140471 -0.450262 2 6 0 -1.564210 -1.555373 0.124930 3 6 0 -0.583768 -0.605779 0.646327 4 6 0 -0.885420 0.815819 0.513535 5 6 0 -2.131051 1.196885 -0.142928 6 6 0 -3.010835 0.270493 -0.591902 7 1 0 0.892260 -2.093593 1.123754 8 1 0 -3.456657 -1.850357 -0.822782 9 1 0 -1.334787 -2.614348 0.236306 10 6 0 0.633123 -1.042686 1.104768 11 6 0 0.043060 1.766529 0.849140 12 1 0 -2.329250 2.264256 -0.247479 13 1 0 -3.948300 0.551209 -1.066638 14 1 0 0.867625 1.594470 1.531327 15 1 0 -0.066907 2.805738 0.561798 16 1 0 1.248203 -0.467080 1.788664 17 8 0 1.457966 1.185867 -0.555411 18 16 0 1.982972 -0.169263 -0.602940 19 8 0 3.254822 -0.650191 -0.167033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0126524 0.6911910 0.5921355 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3539306967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoPM6TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003481 -0.001096 -0.001741 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = -0.372761797530E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.23D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.46D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.03D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.60D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=5.81D-07 Max=3.84D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.21D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.88D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.91D-09 Max=3.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.19 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. Calling FoFJK, ICntrl= 100127 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 -0.000059609 0.000065797 -0.000029667 2 6 0.000081592 0.000029857 0.000081692 3 6 -0.000376442 0.000141746 -0.000138620 4 6 -0.000118876 -0.000174990 -0.000058434 5 6 0.000059028 0.000018414 0.000044652 6 6 -0.000016512 -0.000079015 -0.000005498 7 1 -0.000031496 -0.000078255 0.000075561 8 1 0.000001031 -0.000000451 -0.000002867 9 1 -0.000000251 -0.000001737 -0.000002557 10 6 0.000341947 -0.000086205 -0.000040886 11 6 0.000200208 0.000059239 -0.000059477 12 1 -0.000000028 0.000000666 -0.000001239 13 1 -0.000000854 0.000000666 -0.000002011 14 1 -0.000006120 0.000005775 0.000022990 15 1 0.000004254 0.000002535 -0.000007328 16 1 -0.000021451 0.000010249 0.000106502 17 8 -0.000160229 0.000209577 0.000103043 18 16 0.000031766 -0.000094814 -0.000132929 19 8 0.000072039 -0.000029053 0.000047075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376442 RMS 0.000100809 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000353062 RMS 0.000072403 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04697 0.00552 0.00702 0.00866 0.01087 Eigenvalues --- 0.01501 0.01726 0.01969 0.02278 0.02299 Eigenvalues --- 0.02531 0.02698 0.02822 0.03043 0.03257 Eigenvalues --- 0.03497 0.06203 0.07619 0.07990 0.08873 Eigenvalues --- 0.09892 0.10367 0.10816 0.10943 0.11154 Eigenvalues --- 0.11252 0.13841 0.14800 0.14984 0.16397 Eigenvalues --- 0.19443 0.22395 0.25574 0.26235 0.26449 Eigenvalues --- 0.26671 0.27210 0.27433 0.27744 0.28040 Eigenvalues --- 0.30912 0.40270 0.41106 0.43466 0.45198 Eigenvalues --- 0.49239 0.62333 0.64063 0.67316 0.70989 Eigenvalues --- 0.93130 Eigenvectors required to have negative eigenvalues: R17 D20 D25 D18 D28 1 -0.69607 0.31070 -0.28413 0.25436 -0.24098 R18 R19 A29 R7 R9 1 -0.16507 0.16072 -0.14678 0.12503 0.11245 RFO step: Lambda0=5.669209925D-07 Lambda=-8.88182670D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109669 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00005 0.00000 0.00000 0.00000 2.55917 R2 2.73631 -0.00007 0.00000 0.00002 0.00002 2.73633 R3 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76110 -0.00006 0.00000 -0.00001 -0.00001 2.76110 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75768 -0.00002 0.00000 0.00016 0.00016 2.75785 R7 2.59236 0.00035 0.00000 0.00005 0.00005 2.59240 R8 2.75651 -0.00003 0.00000 0.00006 0.00006 2.75657 R9 2.59007 0.00020 0.00000 -0.00014 -0.00014 2.58993 R10 2.55903 0.00003 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04572 0.00007 0.00000 0.00008 0.00008 2.04580 R14 2.05047 0.00006 0.00000 0.00002 0.00002 2.05049 R15 2.04832 0.00002 0.00000 -0.00002 -0.00002 2.04830 R16 2.04808 0.00000 0.00000 -0.00003 -0.00003 2.04805 R17 3.92403 -0.00008 0.00000 0.00201 0.00201 3.92604 R18 4.17024 0.00000 0.00000 0.00088 0.00088 4.17111 R19 2.74776 0.00016 0.00000 -0.00023 -0.00023 2.74753 R20 2.69835 0.00009 0.00000 -0.00007 -0.00007 2.69828 A1 2.10880 -0.00001 0.00000 -0.00001 -0.00001 2.10878 A2 2.12108 0.00001 0.00000 0.00001 0.00001 2.12109 A3 2.05331 0.00001 0.00000 0.00000 0.00000 2.05331 A4 2.12245 0.00002 0.00000 0.00003 0.00003 2.12249 A5 2.11848 -0.00001 0.00000 -0.00003 -0.00003 2.11846 A6 2.04208 -0.00001 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10308 -0.00007 0.00000 -0.00006 -0.00006 2.10303 A9 2.12238 0.00007 0.00000 0.00014 0.00014 2.12252 A10 2.06231 -0.00001 0.00000 -0.00006 -0.00006 2.06225 A11 2.10995 0.00012 0.00000 0.00021 0.00021 2.11016 A12 2.10304 -0.00011 0.00000 -0.00005 -0.00005 2.10299 A13 2.12385 0.00002 0.00000 0.00002 0.00002 2.12387 A14 2.04204 -0.00001 0.00000 -0.00002 -0.00002 2.04202 A15 2.11725 -0.00001 0.00000 0.00000 0.00000 2.11725 A16 2.09756 -0.00001 0.00000 0.00003 0.00003 2.09759 A17 2.05844 0.00001 0.00000 -0.00002 -0.00002 2.05843 A18 2.12717 0.00001 0.00000 -0.00001 -0.00001 2.12717 A19 2.12631 -0.00002 0.00000 0.00007 0.00007 2.12638 A20 2.14662 -0.00004 0.00000 0.00003 0.00003 2.14664 A21 1.94790 0.00001 0.00000 0.00007 0.00007 1.94797 A22 2.16437 -0.00002 0.00000 0.00001 0.00001 2.16438 A23 2.13111 -0.00002 0.00000 0.00010 0.00010 2.13122 A24 1.67297 0.00019 0.00000 0.00007 0.00007 1.67304 A25 1.97823 0.00003 0.00000 0.00000 0.00000 1.97823 A26 1.72940 -0.00017 0.00000 -0.00036 -0.00036 1.72903 A27 2.12792 0.00014 0.00000 0.00031 0.00031 2.12823 A28 1.87555 0.00010 0.00000 0.00069 0.00069 1.87624 A29 2.24659 -0.00001 0.00000 0.00037 0.00037 2.24696 D1 0.02026 -0.00002 0.00000 -0.00014 -0.00014 0.02013 D2 3.14131 -0.00002 0.00000 0.00002 0.00002 3.14134 D3 -3.12221 0.00000 0.00000 -0.00013 -0.00013 -3.12234 D4 -0.00115 -0.00001 0.00000 0.00003 0.00003 -0.00113 D5 -0.00470 0.00001 0.00000 -0.00014 -0.00014 -0.00484 D6 3.13493 0.00001 0.00000 -0.00012 -0.00012 3.13481 D7 3.13774 -0.00001 0.00000 -0.00015 -0.00015 3.13759 D8 -0.00582 0.00000 0.00000 -0.00013 -0.00013 -0.00595 D9 -0.01051 0.00000 0.00000 0.00046 0.00046 -0.01005 D10 -3.02953 -0.00005 0.00000 -0.00030 -0.00030 -3.02982 D11 -3.13242 0.00001 0.00000 0.00031 0.00031 -3.13211 D12 0.13175 -0.00004 0.00000 -0.00045 -0.00045 0.13130 D13 -0.01356 0.00002 0.00000 -0.00051 -0.00051 -0.01407 D14 -3.02120 -0.00001 0.00000 -0.00129 -0.00129 -3.02248 D15 3.00402 0.00006 0.00000 0.00025 0.00025 3.00426 D16 -0.00362 0.00004 0.00000 -0.00053 -0.00053 -0.00415 D17 -0.03315 -0.00005 0.00000 -0.00043 -0.00043 -0.03359 D18 -2.77127 0.00010 0.00000 -0.00098 -0.00098 -2.77224 D19 -3.04708 -0.00010 0.00000 -0.00121 -0.00121 -3.04829 D20 0.49799 0.00005 0.00000 -0.00175 -0.00175 0.49624 D21 0.02928 -0.00003 0.00000 0.00025 0.00025 0.02953 D22 -3.12350 -0.00002 0.00000 0.00028 0.00028 -3.12322 D23 3.03747 0.00002 0.00000 0.00105 0.00105 3.03852 D24 -0.11531 0.00003 0.00000 0.00108 0.00108 -0.11424 D25 -0.39594 0.00000 0.00000 0.00166 0.00166 -0.39428 D26 2.90300 0.00008 0.00000 0.00079 0.00079 2.90380 D27 1.07772 0.00016 0.00000 0.00116 0.00116 1.07887 D28 2.88273 -0.00004 0.00000 0.00086 0.00086 2.88359 D29 -0.10151 0.00005 0.00000 0.00000 0.00000 -0.10151 D30 -1.92680 0.00013 0.00000 0.00036 0.00036 -1.92644 D31 -0.02051 0.00001 0.00000 0.00008 0.00008 -0.02043 D32 3.12313 0.00001 0.00000 0.00006 0.00006 3.12319 D33 3.13275 0.00001 0.00000 0.00005 0.00005 3.13280 D34 -0.00680 0.00000 0.00000 0.00003 0.00003 -0.00677 D35 -0.98928 -0.00001 0.00000 0.00083 0.00083 -0.98845 D36 3.13182 -0.00001 0.00000 0.00079 0.00079 3.13261 D37 -1.82085 0.00002 0.00000 0.00042 0.00042 -1.82043 D38 -1.33244 0.00003 0.00000 0.00057 0.00057 -1.33187 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.003737 0.001800 NO RMS Displacement 0.001097 0.001200 YES Predicted change in Energy=-1.606274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721361 -1.129393 -0.464284 2 6 0 -1.573403 -1.551974 0.116769 3 6 0 -0.590942 -0.609045 0.646387 4 6 0 -0.884333 0.814579 0.515859 5 6 0 -2.123912 1.203994 -0.147200 6 6 0 -3.005837 0.283499 -0.604012 7 1 0 0.873676 -2.106292 1.129865 8 1 0 -3.461658 -1.834320 -0.843088 9 1 0 -1.350359 -2.612462 0.226744 10 6 0 0.620641 -1.053849 1.111320 11 6 0 0.046458 1.759595 0.860718 12 1 0 -2.315776 2.272678 -0.250131 13 1 0 -3.938850 0.570472 -1.083762 14 1 0 0.866254 1.580979 1.546943 15 1 0 -0.056607 2.800326 0.576405 16 1 0 1.235136 -0.482902 1.799649 17 8 0 1.468055 1.177351 -0.537981 18 16 0 1.986530 -0.180056 -0.588416 19 8 0 3.252821 -0.669918 -0.146433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458260 1.461109 0.000000 4 C 2.848576 2.496931 1.459391 0.000000 5 C 2.429441 2.822782 2.503375 1.458714 0.000000 6 C 1.448004 2.437284 2.862141 2.457018 1.354172 7 H 4.052152 2.705887 2.149559 3.463970 4.644827 8 H 1.090162 2.136949 3.458445 3.937767 3.391928 9 H 2.134633 1.089255 2.183230 3.470645 3.911975 10 C 3.695567 2.459896 1.371841 2.471952 3.770185 11 C 4.214583 3.760837 2.462249 1.370531 2.456643 12 H 3.432849 3.913273 3.476079 2.182160 1.090639 13 H 2.180728 3.397262 3.948817 3.456652 2.138340 14 H 4.925661 4.220511 2.780400 2.171418 3.457358 15 H 4.860725 4.631895 3.451698 2.152205 2.710282 16 H 4.604043 3.444254 2.163443 2.797092 4.233089 17 O 4.783065 4.138644 2.972105 2.603059 3.613259 18 S 4.804257 3.879763 2.890005 3.232735 4.359586 19 O 6.000250 4.913220 3.925147 4.445043 5.693926 6 7 8 9 10 6 C 0.000000 7 H 4.875249 0.000000 8 H 2.179469 4.770915 0.000000 9 H 3.437637 2.453195 2.491511 0.000000 10 C 4.228736 1.082592 4.592822 2.663943 0.000000 11 C 3.693345 3.962551 5.303400 4.633346 2.882352 12 H 2.135006 5.590382 4.304890 5.002403 4.641323 13 H 1.087670 5.935117 2.463465 4.306829 5.314674 14 H 4.615534 3.710792 6.008938 4.923540 2.681867 15 H 4.052871 5.024604 5.923620 5.576229 3.949616 16 H 4.934654 1.792947 5.556101 3.700519 1.085072 17 O 4.562789 3.730590 5.784922 4.784448 2.901130 18 S 5.013866 2.810928 5.699490 4.209027 2.349099 19 O 6.347376 3.058175 6.850210 5.010190 2.942399 11 12 13 14 15 11 C 0.000000 12 H 2.660337 0.000000 13 H 4.591045 2.495358 0.000000 14 H 1.083916 3.719306 5.570525 0.000000 15 H 1.083780 2.462807 4.774956 1.811194 0.000000 16 H 2.706167 4.940020 6.016127 2.111763 3.734236 17 O 2.077572 3.949681 5.468162 2.207258 2.490080 18 S 3.102597 4.963888 5.993228 2.985970 3.796563 19 O 4.147005 6.299119 7.357804 3.691851 4.849474 16 17 18 19 16 H 0.000000 17 O 2.876666 0.000000 18 S 2.521738 1.453930 0.000000 19 O 2.809495 2.598288 1.427868 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.718671 -1.139628 -0.451128 2 6 0 -1.565547 -1.555298 0.124659 3 6 0 -0.584620 -0.606388 0.646379 4 6 0 -0.885416 0.815498 0.513777 5 6 0 -2.130453 1.197358 -0.143422 6 6 0 -3.010552 0.271544 -0.592951 7 1 0 0.889667 -2.095481 1.125633 8 1 0 -3.457726 -1.849008 -0.823995 9 1 0 -1.336918 -2.614436 0.236154 10 6 0 0.631590 -1.044288 1.105753 11 6 0 0.042814 1.765767 0.851021 12 1 0 -2.327905 2.264858 -0.248067 13 1 0 -3.947538 0.552882 -1.068274 14 1 0 0.867217 1.592797 1.533160 15 1 0 -0.066711 2.805254 0.564579 16 1 0 1.247186 -0.468663 1.789185 17 8 0 1.459386 1.186521 -0.554007 18 16 0 1.983948 -0.168569 -0.603782 19 8 0 3.254950 -0.651330 -0.167542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112799 0.6908530 0.5919406 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3149059467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoPM6TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000297 0.000095 0.000129 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = -0.372778124881E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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. Calling FoFJK, ICntrl= 100127 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 -0.000000217 0.000000237 -0.000000115 2 6 0.000000299 0.000000131 0.000000322 3 6 -0.000001409 0.000000568 -0.000000457 4 6 -0.000000463 -0.000000993 -0.000000246 5 6 0.000000232 0.000000116 0.000000228 6 6 -0.000000064 -0.000000306 -0.000000023 7 1 -0.000000310 -0.000000434 0.000000471 8 1 0.000000012 0.000000006 -0.000000001 9 1 -0.000000005 -0.000000008 -0.000000007 10 6 0.000000948 -0.000000597 0.000000142 11 6 0.000001134 0.000000299 -0.000000437 12 1 0.000000004 -0.000000006 -0.000000007 13 1 -0.000000003 -0.000000002 -0.000000009 14 1 -0.000000081 0.000000044 0.000000153 15 1 0.000000001 0.000000003 -0.000000004 16 1 -0.000000160 0.000000097 0.000000474 17 8 -0.000000837 0.000000794 0.000000521 18 16 0.000000829 0.000000152 -0.000001254 19 8 0.000000091 -0.000000100 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001409 RMS 0.000000457 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003024 RMS 0.000000724 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.04657 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22336 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27429 0.27737 0.28039 Eigenvalues --- 0.30881 0.40265 0.41083 0.43441 0.45176 Eigenvalues --- 0.49210 0.62199 0.64062 0.67297 0.70976 Eigenvalues --- 0.92281 Eigenvectors required to have negative eigenvalues: R17 D20 D25 D18 D28 1 -0.69498 0.31197 -0.28436 0.25507 -0.24061 R18 R19 A29 R7 R9 1 -0.16527 0.16029 -0.14719 0.12457 0.11185 RFO step: Lambda0=2.021782047D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 3.92604 0.00000 0.00000 -0.00002 -0.00002 3.92602 R18 4.17111 0.00000 0.00000 0.00000 0.00000 4.17112 R19 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A12 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A20 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 2.13122 0.00000 0.00000 0.00000 0.00000 2.13122 A24 1.67304 0.00000 0.00000 0.00000 0.00000 1.67305 A25 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A26 1.72903 0.00000 0.00000 -0.00001 -0.00001 1.72903 A27 2.12823 0.00000 0.00000 0.00000 0.00000 2.12823 A28 1.87624 0.00000 0.00000 0.00000 0.00000 1.87624 A29 2.24696 0.00000 0.00000 0.00000 0.00000 2.24697 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01004 D10 -3.02982 0.00000 0.00000 0.00000 0.00000 -3.02983 D11 -3.13211 0.00000 0.00000 0.00000 0.00000 -3.13211 D12 0.13130 0.00000 0.00000 0.00000 0.00000 0.13130 D13 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D14 -3.02248 0.00000 0.00000 -0.00001 -0.00001 -3.02249 D15 3.00426 0.00000 0.00000 0.00000 0.00000 3.00427 D16 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D17 -0.03359 0.00000 0.00000 0.00000 0.00000 -0.03359 D18 -2.77224 0.00000 0.00000 -0.00001 -0.00001 -2.77225 D19 -3.04829 0.00000 0.00000 0.00000 0.00000 -3.04830 D20 0.49624 0.00000 0.00000 -0.00001 -0.00001 0.49622 D21 0.02953 0.00000 0.00000 0.00000 0.00000 0.02953 D22 -3.12322 0.00000 0.00000 0.00000 0.00000 -3.12322 D23 3.03852 0.00000 0.00000 0.00000 0.00000 3.03852 D24 -0.11424 0.00000 0.00000 0.00000 0.00000 -0.11423 D25 -0.39428 0.00000 0.00000 0.00000 0.00000 -0.39428 D26 2.90380 0.00000 0.00000 0.00000 0.00000 2.90380 D27 1.07887 0.00000 0.00000 0.00001 0.00001 1.07889 D28 2.88359 0.00000 0.00000 -0.00001 -0.00001 2.88359 D29 -0.10151 0.00000 0.00000 0.00000 0.00000 -0.10151 D30 -1.92644 0.00000 0.00000 0.00001 0.00001 -1.92643 D31 -0.02043 0.00000 0.00000 0.00000 0.00000 -0.02043 D32 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98845 0.00000 0.00000 0.00000 0.00000 -0.98846 D36 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D37 -1.82043 0.00000 0.00000 0.00002 0.00002 -1.82041 D38 -1.33187 0.00000 0.00000 0.00002 0.00002 -1.33185 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.247974D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,17) 2.0776 -DE/DX = 0.0 ! ! R18 R(14,17) 2.2073 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4945 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6115 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1581 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9031 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4924 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8327 -DE/DX = 0.0 ! ! A20 A(3,10,16) 122.9935 -DE/DX = 0.0 ! ! A21 A(7,10,16) 111.6107 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0098 -DE/DX = 0.0 ! ! A23 A(4,11,15) 122.1097 -DE/DX = 0.0 ! ! A24 A(4,11,17) 95.8583 -DE/DX = 0.0 ! ! A25 A(14,11,15) 113.344 -DE/DX = 0.0 ! ! A26 A(15,11,17) 99.0664 -DE/DX = 0.0 ! ! A27 A(11,17,18) 121.9385 -DE/DX = 0.0 ! ! A28 A(14,17,18) 107.5006 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.7415 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1532 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8968 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2775 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6112 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7706 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3406 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5756 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5962 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4566 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5229 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8061 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1756 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1316 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2379 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9244 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -158.8378 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6542 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 28.4324 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.692 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9473 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0941 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5452 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5904 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 166.3754 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 61.815 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2178 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -5.8164 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -110.3768 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1704 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9454 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4963 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3879 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) -56.6341 -DE/DX = 0.0 ! ! D36 D(15,11,17,18) 179.4852 -DE/DX = 0.0 ! ! D37 D(11,17,18,19) -104.3031 -DE/DX = 0.0 ! ! D38 D(14,17,18,19) -76.3105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721361 -1.129393 -0.464284 2 6 0 -1.573403 -1.551974 0.116769 3 6 0 -0.590942 -0.609045 0.646387 4 6 0 -0.884333 0.814579 0.515859 5 6 0 -2.123912 1.203994 -0.147200 6 6 0 -3.005837 0.283499 -0.604012 7 1 0 0.873676 -2.106292 1.129865 8 1 0 -3.461658 -1.834320 -0.843088 9 1 0 -1.350359 -2.612462 0.226744 10 6 0 0.620641 -1.053849 1.111320 11 6 0 0.046458 1.759595 0.860718 12 1 0 -2.315776 2.272678 -0.250131 13 1 0 -3.938850 0.570472 -1.083762 14 1 0 0.866254 1.580979 1.546943 15 1 0 -0.056607 2.800326 0.576405 16 1 0 1.235136 -0.482902 1.799649 17 8 0 1.468055 1.177351 -0.537981 18 16 0 1.986530 -0.180056 -0.588416 19 8 0 3.252821 -0.669918 -0.146433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458260 1.461109 0.000000 4 C 2.848576 2.496931 1.459391 0.000000 5 C 2.429441 2.822782 2.503375 1.458714 0.000000 6 C 1.448004 2.437284 2.862141 2.457018 1.354172 7 H 4.052152 2.705887 2.149559 3.463970 4.644827 8 H 1.090162 2.136949 3.458445 3.937767 3.391928 9 H 2.134633 1.089255 2.183230 3.470645 3.911975 10 C 3.695567 2.459896 1.371841 2.471952 3.770185 11 C 4.214583 3.760837 2.462249 1.370531 2.456643 12 H 3.432849 3.913273 3.476079 2.182160 1.090639 13 H 2.180728 3.397262 3.948817 3.456652 2.138340 14 H 4.925661 4.220511 2.780400 2.171418 3.457358 15 H 4.860725 4.631895 3.451698 2.152205 2.710282 16 H 4.604043 3.444254 2.163443 2.797092 4.233089 17 O 4.783065 4.138644 2.972105 2.603059 3.613259 18 S 4.804257 3.879763 2.890005 3.232735 4.359586 19 O 6.000250 4.913220 3.925147 4.445043 5.693926 6 7 8 9 10 6 C 0.000000 7 H 4.875249 0.000000 8 H 2.179469 4.770915 0.000000 9 H 3.437637 2.453195 2.491511 0.000000 10 C 4.228736 1.082592 4.592822 2.663943 0.000000 11 C 3.693345 3.962551 5.303400 4.633346 2.882352 12 H 2.135006 5.590382 4.304890 5.002403 4.641323 13 H 1.087670 5.935117 2.463465 4.306829 5.314674 14 H 4.615534 3.710792 6.008938 4.923540 2.681867 15 H 4.052871 5.024604 5.923620 5.576229 3.949616 16 H 4.934654 1.792947 5.556101 3.700519 1.085072 17 O 4.562789 3.730590 5.784922 4.784448 2.901130 18 S 5.013866 2.810928 5.699490 4.209027 2.349099 19 O 6.347376 3.058175 6.850210 5.010190 2.942399 11 12 13 14 15 11 C 0.000000 12 H 2.660337 0.000000 13 H 4.591045 2.495358 0.000000 14 H 1.083916 3.719306 5.570525 0.000000 15 H 1.083780 2.462807 4.774956 1.811194 0.000000 16 H 2.706167 4.940020 6.016127 2.111763 3.734236 17 O 2.077572 3.949681 5.468162 2.207258 2.490080 18 S 3.102597 4.963888 5.993228 2.985970 3.796563 19 O 4.147005 6.299119 7.357804 3.691851 4.849474 16 17 18 19 16 H 0.000000 17 O 2.876666 0.000000 18 S 2.521738 1.453930 0.000000 19 O 2.809495 2.598288 1.427868 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.718671 -1.139628 -0.451128 2 6 0 -1.565547 -1.555298 0.124659 3 6 0 -0.584620 -0.606388 0.646379 4 6 0 -0.885416 0.815498 0.513777 5 6 0 -2.130453 1.197358 -0.143422 6 6 0 -3.010552 0.271544 -0.592951 7 1 0 0.889667 -2.095481 1.125633 8 1 0 -3.457726 -1.849008 -0.823995 9 1 0 -1.336918 -2.614436 0.236154 10 6 0 0.631590 -1.044288 1.105753 11 6 0 0.042814 1.765767 0.851021 12 1 0 -2.327905 2.264858 -0.248067 13 1 0 -3.947538 0.552882 -1.068274 14 1 0 0.867217 1.592797 1.533160 15 1 0 -0.066711 2.805254 0.564579 16 1 0 1.247186 -0.468663 1.789185 17 8 0 1.459386 1.186521 -0.554007 18 16 0 1.983948 -0.168569 -0.603782 19 8 0 3.254950 -0.651330 -0.167542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112799 0.6908530 0.5919406 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14891 2 1PX 0.00532 0.08267 -0.03733 0.01594 -0.09562 3 1PY 0.00230 0.06404 -0.03371 0.06207 0.10133 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 5 2 C 1S 0.02044 0.31353 -0.15230 0.15301 -0.36896 6 1PX 0.01010 -0.00935 0.02580 -0.16206 -0.04616 7 1PY 0.00878 0.11234 -0.04611 0.01499 -0.01341 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02225 9 3 C 1S 0.06748 0.38694 -0.10602 -0.27093 -0.31981 10 1PX 0.02935 -0.04239 0.05034 -0.15111 -0.04395 11 1PY 0.00787 0.04434 0.00588 -0.07190 0.19086 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00617 13 4 C 1S 0.04703 0.38664 -0.09381 -0.29620 0.27745 14 1PX 0.02075 -0.01402 0.05369 -0.17129 -0.05059 15 1PY -0.01160 -0.05883 0.02785 -0.02851 0.20612 16 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03552 17 5 C 1S 0.01234 0.31333 -0.14636 0.12576 0.39193 18 1PX 0.00714 0.03505 0.00818 -0.14047 0.02508 19 1PY -0.00487 -0.10196 0.05335 -0.09072 0.00508 20 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 21 6 C 1S 0.00692 0.28449 -0.16339 0.35599 0.19453 22 1PX 0.00475 0.10053 -0.04688 0.03778 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0.12763 4 1PZ 0.04254 -0.09418 -0.07208 -0.00368 0.02522 5 2 C 1S 0.26834 -0.20910 -0.29715 -0.04867 0.12729 6 1PX -0.17806 -0.11896 -0.02563 -0.16422 0.19338 7 1PY -0.03352 -0.05228 0.20079 -0.04617 0.03843 8 1PZ -0.08747 -0.06515 -0.00814 -0.09061 0.09389 9 3 C 1S -0.15306 -0.16657 0.20028 -0.16260 0.13015 10 1PX -0.14890 0.23833 -0.02316 0.05169 -0.10684 11 1PY 0.04239 -0.03091 0.31806 0.09737 -0.10793 12 1PZ -0.06095 0.10572 0.00150 0.00068 -0.07646 13 4 C 1S 0.10520 -0.20154 0.22712 0.13988 -0.15582 14 1PX 0.14442 0.18321 0.10339 -0.08941 0.12490 15 1PY 0.13547 0.11252 -0.28261 0.08293 -0.06002 16 1PZ 0.06294 0.08343 0.06119 -0.03756 0.06835 17 5 C 1S -0.29639 -0.17199 -0.28256 0.08110 -0.10916 18 1PX 0.14322 -0.15735 0.06829 0.15535 -0.19428 19 1PY 0.05004 -0.02313 -0.18796 0.05887 -0.06538 20 1PZ 0.07048 -0.08486 0.03766 0.08280 -0.10094 21 6 C 1S -0.25339 0.30967 0.09792 -0.16777 0.18873 22 1PX -0.03507 -0.12679 -0.06211 0.05787 -0.07496 23 1PY -0.20857 -0.13698 -0.22855 -0.06904 0.10494 24 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03904 25 7 H 1S -0.14469 0.15787 -0.17707 0.06745 -0.15042 26 8 H 1S 0.15552 0.17756 0.05645 0.11268 -0.16630 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02146 0.06552 28 10 C 1S -0.32729 0.32717 -0.16772 0.10094 -0.24094 29 1PX 0.03948 0.09166 -0.07834 0.16432 -0.11443 30 1PY 0.00042 0.01058 0.15467 0.00906 0.03071 31 1PZ 0.01143 0.05288 -0.03181 0.01547 -0.11701 32 11 C 1S 0.37823 0.26300 -0.15398 -0.11643 0.20960 33 1PX -0.01655 0.09877 -0.03092 -0.14312 0.11431 34 1PY 0.00056 0.04045 -0.18317 -0.06417 0.09306 35 1PZ -0.00078 0.05377 0.00329 -0.01971 0.09784 36 12 H 1S -0.12272 -0.06709 -0.24895 0.04955 -0.06185 37 13 H 1S -0.12190 0.19838 0.04967 -0.12427 0.15277 38 14 H 1S 0.16103 0.18874 -0.07484 -0.11664 0.17106 39 15 H 1S 0.17366 0.12867 -0.17568 -0.08342 0.13065 40 16 H 1S -0.12881 0.21034 -0.07593 0.10791 -0.17717 41 17 O 1S 0.05049 -0.04618 -0.03666 -0.41145 -0.30346 42 1PX -0.03123 -0.04679 0.00922 0.08623 0.05598 43 1PY 0.03599 0.02006 -0.03587 -0.24658 -0.16210 44 1PZ 0.03222 0.06666 -0.02039 -0.03959 0.01663 45 18 S 1S -0.03710 0.01419 0.00792 0.41392 0.31698 46 1PX 0.04397 -0.04526 0.00499 -0.07478 -0.00701 47 1PY 0.01865 -0.04691 0.01637 -0.03753 -0.00533 48 1PZ -0.01789 0.06677 -0.02189 0.00017 -0.04348 49 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 50 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 51 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 52 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 53 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 54 19 O 1S 0.06761 -0.04544 0.00984 -0.41213 -0.29642 55 1PX 0.00663 -0.01564 0.00521 -0.19168 -0.15647 56 1PY 0.00847 -0.01254 0.00731 0.05161 0.06852 57 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54489 1 1 C 1S -0.03270 -0.03113 -0.18268 -0.00427 -0.02843 2 1PX 0.27513 0.12697 0.10996 0.00959 -0.16907 3 1PY 0.18982 -0.27659 0.12774 -0.00343 -0.10031 4 1PZ 0.14157 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0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633171 Mulliken charges: 1 1 C -0.055108 2 C -0.259789 3 C 0.204496 4 C -0.142522 5 C -0.069788 6 C -0.221132 7 H 0.176692 8 H 0.141274 9 H 0.160586 10 C -0.543433 11 C -0.089196 12 H 0.143324 13 H 0.154486 14 H 0.147599 15 H 0.147765 16 H 0.178581 17 O -0.638805 18 S 1.198141 19 O -0.633171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086166 2 C -0.099202 3 C 0.204496 4 C -0.142522 5 C 0.073536 6 C -0.066646 10 C -0.188160 11 C 0.206167 17 O -0.638805 18 S 1.198141 19 O -0.633171 APT charges: 1 1 C 0.118565 2 C -0.407780 3 C 0.488865 4 C -0.430067 5 C 0.039150 6 C -0.438953 7 H 0.227727 8 H 0.172899 9 H 0.183924 10 C -0.885535 11 C 0.039282 12 H 0.161259 13 H 0.201002 14 H 0.129428 15 H 0.185748 16 H 0.186819 17 O -0.536323 18 S 1.399838 19 O -0.835865 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291464 2 C -0.223855 3 C 0.488865 4 C -0.430067 5 C 0.200409 6 C -0.237951 10 C -0.470989 11 C 0.354457 17 O -0.536323 18 S 1.399838 19 O -0.835865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= 0.5583 Z= -0.3803 Tot= 2.9002 N-N= 3.373149059467D+02 E-N=-6.031466042372D+02 KE=-3.430469675885D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903631 2 O -1.101675 -1.079839 3 O -1.080567 -0.893070 4 O -1.018451 -1.014054 5 O -0.992434 -1.003333 6 O -0.905683 -0.908852 7 O -0.848906 -0.859792 8 O -0.775895 -0.777237 9 O -0.747672 -0.660446 10 O -0.716777 -0.679374 11 O -0.636858 -0.621374 12 O -0.613534 -0.578998 13 O -0.593758 -0.609629 14 O -0.561404 -0.453675 15 O -0.544895 -0.420806 16 O -0.540173 -0.425699 17 O -0.531519 -0.525533 18 O -0.518627 -0.427112 19 O -0.513117 -0.530805 20 O -0.496814 -0.469516 21 O -0.481659 -0.445773 22 O -0.457805 -0.442642 23 O -0.443667 -0.332501 24 O -0.436215 -0.436619 25 O -0.427616 -0.277552 26 O -0.401414 -0.384038 27 O -0.380394 -0.366198 28 O -0.343877 -0.288702 29 O -0.312838 -0.335550 30 V -0.038824 -0.289055 31 V -0.013119 -0.177987 32 V 0.022819 -0.163597 33 V 0.030637 -0.238934 34 V 0.040731 -0.195678 35 V 0.088663 -0.205885 36 V 0.100919 -0.068866 37 V 0.138641 -0.214491 38 V 0.140112 -0.210253 39 V 0.156062 -0.225796 40 V 0.165488 -0.197082 41 V 0.179585 -0.216204 42 V 0.185505 -0.207826 43 V 0.189862 -0.214368 44 V 0.203148 -0.217395 45 V 0.205692 -0.239001 46 V 0.209843 -0.244558 47 V 0.210879 -0.255909 48 V 0.212361 -0.238420 49 V 0.219695 -0.221978 50 V 0.221227 -0.212582 51 V 0.222685 -0.224490 52 V 0.234454 -0.256053 53 V 0.279222 -0.063809 54 V 0.288624 -0.119637 55 V 0.294519 -0.095715 56 V 0.299863 -0.102750 57 V 0.331069 -0.035811 Total kinetic energy from orbitals=-3.430469675885D+01 Exact polarizability: 159.961 -11.123 117.258 17.460 0.060 47.188 Approx polarizability: 127.253 -14.940 106.599 18.817 -1.836 37.925 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -351.5059 -1.6180 -0.6989 -0.3807 0.0766 0.4679 Low frequencies --- 1.2355 66.1052 95.9960 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2634010 37.4162878 41.2792335 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 -- -351.5059 66.1052 95.9960 Red. masses -- 7.2536 7.5115 5.8488 Frc consts -- 0.5280 0.0193 0.0318 IR Inten -- 33.3441 3.0365 0.9184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 16 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 17 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 18 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 19 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.7658 158.3311 218.2824 Red. masses -- 4.9992 13.1332 5.5486 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9412 6.9546 38.8080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.18 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 16 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 17 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 18 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 19 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2752 291.7992 303.9868 Red. masses -- 3.7025 10.5471 10.8925 Frc consts -- 0.1249 0.5291 0.5930 IR Inten -- 8.2863 42.1444 109.5664 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 -0.04 0.01 -0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 0.01 0.03 -0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 -0.04 0.02 0.04 7 1 0.00 0.00 -0.16 -0.11 0.08 0.43 0.03 0.15 0.34 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 0.02 0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.05 0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.19 -0.05 0.12 0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 0.05 -0.07 0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 -0.08 0.00 0.11 14 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 -0.14 -0.14 0.24 15 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 0.19 -0.07 -0.04 16 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 -0.02 0.30 -0.02 17 8 0.05 0.03 -0.01 0.26 0.00 0.39 -0.47 -0.19 0.20 18 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 0.25 0.13 -0.20 19 8 0.02 -0.06 0.02 0.00 0.31 0.11 -0.01 -0.22 0.09 10 11 12 A A A Frequencies -- 348.0428 419.6446 436.5508 Red. masses -- 2.7376 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5975 4.4515 8.3247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 16 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 17 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 18 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 19 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 448.2570 489.3905 558.2129 Red. masses -- 2.8237 4.8022 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6054 0.5125 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 17 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 18 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 19 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 707.5284 712.6745 747.4819 Red. masses -- 1.4189 1.7310 1.1259 Frc consts -- 0.4185 0.5180 0.3706 IR Inten -- 21.3686 0.6891 7.5438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 16 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 17 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7899 822.3759 855.4608 Red. masses -- 1.2854 5.2322 2.8851 Frc consts -- 0.5015 2.0849 1.2440 IR Inten -- 51.7241 5.3791 28.5705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 15 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 16 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 17 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 18 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 22 23 24 A A A Frequencies -- 893.3789 897.8450 945.4756 Red. masses -- 4.4457 1.6019 1.5383 Frc consts -- 2.0905 0.7608 0.8102 IR Inten -- 84.2418 16.4649 6.3023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 0.03 0.02 -0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 0.02 0.00 0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 -0.03 0.04 -0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 -0.04 0.02 0.00 7 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 -0.02 0.06 -0.18 9 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 -0.08 -0.09 0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 0.05 0.11 0.05 11 6 0.06 0.11 0.02 0.00 0.03 0.00 0.06 -0.04 0.06 12 1 -0.25 0.07 0.09 0.22 0.00 -0.42 -0.10 0.04 0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 -0.01 -0.03 -0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 0.17 0.38 -0.02 15 1 -0.05 0.17 0.30 0.03 0.06 0.10 -0.23 -0.12 -0.20 16 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 0.46 -0.40 0.05 17 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 18 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 19 8 0.19 -0.09 0.06 0.04 -0.02 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 955.6358 962.5816 985.6934 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0093 1.4708 3.7750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 16 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 17 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5441 1058.0184 1106.3682 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5326 19.8487 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 16 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 17 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 18 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9196 1178.5471 1194.4464 Red. masses -- 1.3700 11.5565 1.0587 Frc consts -- 1.0991 9.4574 0.8900 IR Inten -- 11.9769 266.7412 1.8180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.01 0.01 16 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 17 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 18 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4427 1301.9232 1322.5861 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0052 27.1079 23.0303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 16 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6731 1382.1756 1448.0908 Red. masses -- 1.9048 1.9546 6.5211 Frc consts -- 2.0748 2.2001 8.0569 IR Inten -- 7.2017 14.5264 16.7546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 16 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7368 1651.0994 1658.8172 Red. masses -- 8.3362 9.6259 9.8552 Frc consts -- 12.1488 15.4611 15.9776 IR Inten -- 140.3359 98.4334 18.0748 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 15 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 16 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 17 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 18 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2762 2707.7564 2709.9318 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6759 34.7965 63.6300 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 16 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8972 2746.8366 2756.4943 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5771 50.1982 71.8437 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 16 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2233 2765.5646 2776.0084 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1500 209.4525 111.9867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 16 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.309832612.337543048.85521 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01128 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.6 (Joules/Mol) 82.76783 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.12 155.05 227.80 314.06 (Kelvin) 344.26 419.83 437.37 500.76 603.77 628.10 644.94 704.12 803.14 1017.97 1025.38 1075.46 1170.86 1183.21 1230.82 1285.37 1291.80 1360.33 1374.95 1384.94 1418.19 1497.11 1522.25 1591.82 1678.93 1695.66 1718.54 1829.32 1873.17 1902.90 1956.26 1988.64 2083.48 2262.81 2375.56 2386.66 2495.23 3895.85 3898.98 3947.85 3952.08 3965.98 3972.78 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857130D-44 -44.066953 -101.467910 Total V=0 0.400143D+17 16.602215 38.228012 Vib (Bot) 0.104624D-57 -57.980368 -133.504731 Vib (Bot) 1 0.312152D+01 0.494366 1.138320 Vib (Bot) 2 0.213950D+01 0.330312 0.760572 Vib (Bot) 3 0.190142D+01 0.279078 0.642601 Vib (Bot) 4 0.127751D+01 0.106363 0.244909 Vib (Bot) 5 0.906833D+00 -0.042473 -0.097797 Vib (Bot) 6 0.819749D+00 -0.086319 -0.198757 Vib (Bot) 7 0.654715D+00 -0.183948 -0.423555 Vib (Bot) 8 0.624198D+00 -0.204678 -0.471288 Vib (Bot) 9 0.530778D+00 -0.275087 -0.633411 Vib (Bot) 10 0.418538D+00 -0.378265 -0.870988 Vib (Bot) 11 0.397078D+00 -0.401124 -0.923622 Vib (Bot) 12 0.383105D+00 -0.416682 -0.959445 Vib (Bot) 13 0.338981D+00 -0.469824 -1.081811 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276855 Vib (V=0) 0.488427D+03 2.688800 6.191191 Vib (V=0) 1 0.366131D+01 0.563637 1.297821 Vib (V=0) 2 0.269715D+01 0.430905 0.992195 Vib (V=0) 3 0.246606D+01 0.392004 0.902623 Vib (V=0) 4 0.187187D+01 0.272275 0.626937 Vib (V=0) 5 0.153554D+01 0.186262 0.428883 Vib (V=0) 6 0.146020D+01 0.164413 0.378575 Vib (V=0) 7 0.132380D+01 0.121823 0.280509 Vib (V=0) 8 0.129976D+01 0.113865 0.262183 Vib (V=0) 9 0.122920D+01 0.089621 0.206359 Vib (V=0) 10 0.115205D+01 0.061473 0.141546 Vib (V=0) 11 0.113849D+01 0.056330 0.129704 Vib (V=0) 12 0.112990D+01 0.053039 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956975D+06 5.980901 13.771533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000217 0.000000237 -0.000000115 2 6 0.000000299 0.000000131 0.000000322 3 6 -0.000001409 0.000000568 -0.000000457 4 6 -0.000000463 -0.000000993 -0.000000246 5 6 0.000000232 0.000000116 0.000000228 6 6 -0.000000064 -0.000000306 -0.000000023 7 1 -0.000000310 -0.000000434 0.000000471 8 1 0.000000012 0.000000006 -0.000000001 9 1 -0.000000005 -0.000000008 -0.000000007 10 6 0.000000948 -0.000000597 0.000000142 11 6 0.000001134 0.000000299 -0.000000437 12 1 0.000000004 -0.000000006 -0.000000007 13 1 -0.000000003 -0.000000002 -0.000000009 14 1 -0.000000081 0.000000044 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63,-0.05584824,0.12446455,-0.05446774,0.04963228||0.00000022,-0.000000 24,0.00000011,-0.00000030,-0.00000013,-0.00000032,0.00000141,-0.000000 57,0.00000046,0.00000046,0.00000099,0.00000025,-0.00000023,-0.00000012 ,-0.00000023,0.00000006,0.00000031,0.00000002,0.00000031,0.00000043,-0 .00000047,-0.00000001,0.,0.,0.,0.,0.,-0.00000095,0.00000060,-0.0000001 4,-0.00000113,-0.00000030,0.00000044,0.,0.,0.,0.,0.,0.,0.00000008,-0.0 0000004,-0.00000015,0.,0.,0.,0.00000016,-0.00000010,-0.00000047,0.0000 0084,-0.00000079,-0.00000052,-0.00000083,-0.00000015,0.00000125,-0.000 00009,0.00000010,-0.00000025|||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 10:04:30 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoPM6TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7213614481,-1.1293934927,-0.4642841903 C,0,-1.5734025685,-1.5519741696,0.1167687791 C,0,-0.5909421634,-0.6090446175,0.6463870018 C,0,-0.88433341,0.8145792221,0.5158591413 C,0,-2.1239115219,1.2039939997,-0.1472004397 C,0,-3.005837376,0.2834988279,-0.6040119471 H,0,0.8736759185,-2.1062918387,1.1298645061 H,0,-3.4616575922,-1.834320112,-0.8430884265 H,0,-1.3503591606,-2.6124615196,0.2267435166 C,0,0.6206412677,-1.0538490628,1.1113197226 C,0,0.0464578646,1.7595947718,0.8607176933 H,0,-2.315776415,2.2726784853,-0.2501313509 H,0,-3.9388495946,0.5704720394,-1.0837620221 H,0,0.8662535312,1.5809792435,1.5469428263 H,0,-0.0566072502,2.8003262887,0.5764047633 H,0,1.2351355155,-0.4829021704,1.7996492341 O,0,1.4680551435,1.1773508685,-0.5379811091 S,0,1.9865295275,-0.1800560007,-0.5884157484 O,0,3.2528207323,-0.669917763,-0.1464329503 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.0776 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.2073 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6095 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0022 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5122 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4945 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6115 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1581 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9031 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4924 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6886 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.999 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3093 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9391 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8327 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 122.9935 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 111.6107 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0098 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 122.1097 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 95.8583 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 113.344 calculate D2E/DX2 analytically ! ! A26 A(15,11,17) 99.0664 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 121.9385 calculate D2E/DX2 analytically ! ! A28 A(14,17,18) 107.5006 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.7415 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1532 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9853 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8968 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0647 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2775 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6112 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7706 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3406 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5756 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5962 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4566 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5229 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8061 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1756 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1316 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2379 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9244 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -158.8378 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6542 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 28.4324 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.692 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9473 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0941 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5452 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5904 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 166.3754 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 61.815 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2178 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -5.8164 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -110.3768 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1704 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9454 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4963 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3879 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,18) -56.6341 calculate D2E/DX2 analytically ! ! D36 D(15,11,17,18) 179.4852 calculate D2E/DX2 analytically ! ! D37 D(11,17,18,19) -104.3031 calculate D2E/DX2 analytically ! ! D38 D(14,17,18,19) -76.3105 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721361 -1.129393 -0.464284 2 6 0 -1.573403 -1.551974 0.116769 3 6 0 -0.590942 -0.609045 0.646387 4 6 0 -0.884333 0.814579 0.515859 5 6 0 -2.123912 1.203994 -0.147200 6 6 0 -3.005837 0.283499 -0.604012 7 1 0 0.873676 -2.106292 1.129865 8 1 0 -3.461658 -1.834320 -0.843088 9 1 0 -1.350359 -2.612462 0.226744 10 6 0 0.620641 -1.053849 1.111320 11 6 0 0.046458 1.759595 0.860718 12 1 0 -2.315776 2.272678 -0.250131 13 1 0 -3.938850 0.570472 -1.083762 14 1 0 0.866254 1.580979 1.546943 15 1 0 -0.056607 2.800326 0.576405 16 1 0 1.235136 -0.482902 1.799649 17 8 0 1.468055 1.177351 -0.537981 18 16 0 1.986530 -0.180056 -0.588416 19 8 0 3.252821 -0.669918 -0.146433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458260 1.461109 0.000000 4 C 2.848576 2.496931 1.459391 0.000000 5 C 2.429441 2.822782 2.503375 1.458714 0.000000 6 C 1.448004 2.437284 2.862141 2.457018 1.354172 7 H 4.052152 2.705887 2.149559 3.463970 4.644827 8 H 1.090162 2.136949 3.458445 3.937767 3.391928 9 H 2.134633 1.089255 2.183230 3.470645 3.911975 10 C 3.695567 2.459896 1.371841 2.471952 3.770185 11 C 4.214583 3.760837 2.462249 1.370531 2.456643 12 H 3.432849 3.913273 3.476079 2.182160 1.090639 13 H 2.180728 3.397262 3.948817 3.456652 2.138340 14 H 4.925661 4.220511 2.780400 2.171418 3.457358 15 H 4.860725 4.631895 3.451698 2.152205 2.710282 16 H 4.604043 3.444254 2.163443 2.797092 4.233089 17 O 4.783065 4.138644 2.972105 2.603059 3.613259 18 S 4.804257 3.879763 2.890005 3.232735 4.359586 19 O 6.000250 4.913220 3.925147 4.445043 5.693926 6 7 8 9 10 6 C 0.000000 7 H 4.875249 0.000000 8 H 2.179469 4.770915 0.000000 9 H 3.437637 2.453195 2.491511 0.000000 10 C 4.228736 1.082592 4.592822 2.663943 0.000000 11 C 3.693345 3.962551 5.303400 4.633346 2.882352 12 H 2.135006 5.590382 4.304890 5.002403 4.641323 13 H 1.087670 5.935117 2.463465 4.306829 5.314674 14 H 4.615534 3.710792 6.008938 4.923540 2.681867 15 H 4.052871 5.024604 5.923620 5.576229 3.949616 16 H 4.934654 1.792947 5.556101 3.700519 1.085072 17 O 4.562789 3.730590 5.784922 4.784448 2.901130 18 S 5.013866 2.810928 5.699490 4.209027 2.349099 19 O 6.347376 3.058175 6.850210 5.010190 2.942399 11 12 13 14 15 11 C 0.000000 12 H 2.660337 0.000000 13 H 4.591045 2.495358 0.000000 14 H 1.083916 3.719306 5.570525 0.000000 15 H 1.083780 2.462807 4.774956 1.811194 0.000000 16 H 2.706167 4.940020 6.016127 2.111763 3.734236 17 O 2.077572 3.949681 5.468162 2.207258 2.490080 18 S 3.102597 4.963888 5.993228 2.985970 3.796563 19 O 4.147005 6.299119 7.357804 3.691851 4.849474 16 17 18 19 16 H 0.000000 17 O 2.876666 0.000000 18 S 2.521738 1.453930 0.000000 19 O 2.809495 2.598288 1.427868 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -2.718671 -1.139628 -0.451128 2 6 0 -1.565547 -1.555298 0.124659 3 6 0 -0.584620 -0.606388 0.646379 4 6 0 -0.885416 0.815498 0.513777 5 6 0 -2.130453 1.197358 -0.143422 6 6 0 -3.010552 0.271544 -0.592951 7 1 0 0.889667 -2.095481 1.125633 8 1 0 -3.457726 -1.849008 -0.823995 9 1 0 -1.336918 -2.614436 0.236154 10 6 0 0.631590 -1.044288 1.105753 11 6 0 0.042814 1.765767 0.851021 12 1 0 -2.327905 2.264858 -0.248067 13 1 0 -3.947538 0.552882 -1.068274 14 1 0 0.867217 1.592797 1.533160 15 1 0 -0.066711 2.805254 0.564579 16 1 0 1.247186 -0.468663 1.789185 17 8 0 1.459386 1.186521 -0.554007 18 16 0 1.983948 -0.168569 -0.603782 19 8 0 3.254950 -0.651330 -0.167542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112799 0.6908530 0.5919406 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137543649197 -2.153584727070 -0.852508272706 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.958455480949 -2.939087230699 0.235571221359 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.104771509151 -1.145907243446 1.221478693266 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.673193256866 1.541067607660 0.970897338622 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.025973356990 2.262678432961 -0.271028133215 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.689119018466 0.513144089786 -1.120515121250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.681227302447 -3.959885952504 2.127137387261 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.534155647602 -3.494118301298 -1.557125804455 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.526408361507 -4.940568358346 0.446265621777 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.193532049325 -1.973418644019 2.089570525696 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.080906107014 3.336815395803 1.608196326448 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.399102472047 4.279960708120 -0.468778242588 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.459765849707 1.044795225649 -2.018745529907 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.638802583962 3.009949423791 2.897252657843 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -0.126064764260 5.301161479310 1.066898819239 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 2.356839401825 -0.885644857560 3.381068991645 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 2.757839917683 2.242199169802 -1.046920665384 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 3.749119295621 -0.318550174764 -1.140981900660 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 6.150963553395 -1.230835751902 -0.316609204564 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3149059467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoPM6TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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(RPM6) = -0.372778125296E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14891 2 1PX 0.00532 0.08267 -0.03733 0.01594 -0.09562 3 1PY 0.00230 0.06404 -0.03371 0.06207 0.10133 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 5 2 C 1S 0.02044 0.31353 -0.15230 0.15301 -0.36896 6 1PX 0.01010 -0.00935 0.02580 -0.16206 -0.04616 7 1PY 0.00878 0.11234 -0.04611 0.01499 -0.01341 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02225 9 3 C 1S 0.06748 0.38694 -0.10602 -0.27093 -0.31981 10 1PX 0.02935 -0.04239 0.05034 -0.15111 -0.04395 11 1PY 0.00787 0.04434 0.00588 -0.07190 0.19086 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00617 13 4 C 1S 0.04703 0.38664 -0.09381 -0.29620 0.27745 14 1PX 0.02075 -0.01402 0.05369 -0.17129 -0.05059 15 1PY -0.01160 -0.05883 0.02785 -0.02851 0.20612 16 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03552 17 5 C 1S 0.01234 0.31333 -0.14636 0.12576 0.39193 18 1PX 0.00714 0.03505 0.00818 -0.14047 0.02508 19 1PY -0.00487 -0.10196 0.05335 -0.09072 0.00508 20 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 21 6 C 1S 0.00692 0.28449 -0.16339 0.35599 0.19453 22 1PX 0.00475 0.10053 -0.04688 0.03778 0.05232 23 1PY -0.00079 -0.01982 0.01452 -0.06050 0.13277 24 1PZ 0.00206 0.05062 -0.02434 0.01931 0.02718 25 7 H 1S 0.03373 0.05443 -0.01882 -0.10069 -0.13833 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06085 27 9 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 28 10 C 1S 0.09247 0.17711 -0.02937 -0.29953 -0.30794 29 1PX 0.01508 -0.09345 0.01914 0.07319 0.10421 30 1PY 0.02790 0.04497 0.00929 -0.06395 0.01430 31 1PZ -0.02721 -0.03525 0.00459 0.01836 0.03989 32 11 C 1S 0.03902 0.20250 0.00420 -0.35196 0.29783 33 1PX 0.00704 -0.05692 0.03669 0.04905 -0.08986 34 1PY -0.02376 -0.08028 0.00043 0.08844 -0.01652 35 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02715 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07827 38 14 H 1S 0.03050 0.07831 0.01718 -0.15476 0.09022 39 15 H 1S 0.00919 0.06775 0.00091 -0.12345 0.14049 40 16 H 1S 0.05520 0.06382 -0.00561 -0.13607 -0.09488 41 17 O 1S 0.40301 0.17229 0.59207 0.15132 0.03338 42 1PX 0.10521 -0.01916 0.04834 0.06493 -0.01664 43 1PY -0.21447 -0.04577 -0.17578 -0.05215 0.01445 44 1PZ 0.01634 0.01603 -0.00723 -0.04664 0.01549 45 18 S 1S 0.62414 -0.03482 0.04120 0.03670 -0.00783 46 1PX 0.15323 -0.15558 -0.28713 0.00748 0.03909 47 1PY 0.12468 0.09540 0.32014 0.08973 0.01914 48 1PZ 0.11730 -0.01004 -0.05770 -0.04703 -0.01498 49 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 50 1D+1 0.02966 -0.01633 -0.02716 0.00320 0.00484 51 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 52 1D+2 0.00544 -0.02479 -0.07262 -0.01774 0.00298 53 1D-2 -0.07480 0.00617 -0.00817 -0.01074 -0.00621 54 19 O 1S 0.47653 -0.24405 -0.49700 -0.03437 0.04953 55 1PX -0.23621 0.07413 0.13656 0.01028 -0.00386 56 1PY 0.11710 -0.02570 -0.02516 0.01212 0.00986 57 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 1 1 C 1S 0.30816 0.26575 0.10559 0.14541 -0.19175 2 1PX 0.08558 -0.18384 -0.14761 -0.00135 0.05209 3 1PY -0.16064 0.08741 0.17028 -0.11660 0.12763 4 1PZ 0.04254 -0.09418 -0.07208 -0.00368 0.02522 5 2 C 1S 0.26834 -0.20910 -0.29715 -0.04867 0.12729 6 1PX -0.17806 -0.11896 -0.02563 -0.16422 0.19338 7 1PY -0.03352 -0.05228 0.20079 -0.04617 0.03843 8 1PZ -0.08747 -0.06515 -0.00814 -0.09061 0.09389 9 3 C 1S -0.15306 -0.16657 0.20028 -0.16260 0.13015 10 1PX -0.14890 0.23833 -0.02316 0.05169 -0.10684 11 1PY 0.04239 -0.03091 0.31806 0.09737 -0.10793 12 1PZ -0.06095 0.10572 0.00150 0.00068 -0.07646 13 4 C 1S 0.10520 -0.20154 0.22712 0.13988 -0.15582 14 1PX 0.14442 0.18321 0.10339 -0.08941 0.12490 15 1PY 0.13547 0.11252 -0.28261 0.08293 -0.06002 16 1PZ 0.06294 0.08343 0.06119 -0.03756 0.06835 17 5 C 1S -0.29639 -0.17199 -0.28256 0.08110 -0.10916 18 1PX 0.14322 -0.15735 0.06829 0.15535 -0.19428 19 1PY 0.05004 -0.02313 -0.18796 0.05887 -0.06538 20 1PZ 0.07048 -0.08486 0.03766 0.08280 -0.10094 21 6 C 1S -0.25339 0.30967 0.09792 -0.16777 0.18873 22 1PX -0.03507 -0.12679 -0.06211 0.05787 -0.07496 23 1PY -0.20857 -0.13698 -0.22855 -0.06904 0.10494 24 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03904 25 7 H 1S -0.14469 0.15787 -0.17707 0.06745 -0.15042 26 8 H 1S 0.15552 0.17756 0.05645 0.11268 -0.16630 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02146 0.06552 28 10 C 1S -0.32729 0.32717 -0.16772 0.10094 -0.24094 29 1PX 0.03948 0.09166 -0.07834 0.16432 -0.11443 30 1PY 0.00042 0.01058 0.15467 0.00906 0.03071 31 1PZ 0.01143 0.05288 -0.03181 0.01547 -0.11701 32 11 C 1S 0.37823 0.26300 -0.15398 -0.11643 0.20960 33 1PX -0.01655 0.09877 -0.03092 -0.14312 0.11431 34 1PY 0.00056 0.04045 -0.18317 -0.06417 0.09306 35 1PZ -0.00078 0.05377 0.00329 -0.01971 0.09784 36 12 H 1S -0.12272 -0.06709 -0.24895 0.04955 -0.06185 37 13 H 1S -0.12190 0.19838 0.04967 -0.12427 0.15277 38 14 H 1S 0.16103 0.18874 -0.07484 -0.11664 0.17106 39 15 H 1S 0.17366 0.12867 -0.17568 -0.08342 0.13065 40 16 H 1S -0.12881 0.21034 -0.07593 0.10791 -0.17717 41 17 O 1S 0.05049 -0.04618 -0.03666 -0.41145 -0.30346 42 1PX -0.03123 -0.04679 0.00922 0.08623 0.05598 43 1PY 0.03599 0.02006 -0.03587 -0.24658 -0.16210 44 1PZ 0.03222 0.06666 -0.02039 -0.03959 0.01663 45 18 S 1S -0.03710 0.01419 0.00792 0.41392 0.31698 46 1PX 0.04397 -0.04526 0.00499 -0.07478 -0.00701 47 1PY 0.01865 -0.04691 0.01637 -0.03753 -0.00533 48 1PZ -0.01789 0.06677 -0.02189 0.00017 -0.04348 49 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 50 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 51 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 52 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 53 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 54 19 O 1S 0.06761 -0.04544 0.00984 -0.41213 -0.29642 55 1PX 0.00663 -0.01564 0.00521 -0.19168 -0.15647 56 1PY 0.00847 -0.01254 0.00731 0.05161 0.06852 57 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54489 1 1 C 1S -0.03270 -0.03113 -0.18268 -0.00427 -0.02843 2 1PX 0.27513 0.12697 0.10996 0.00959 -0.16907 3 1PY 0.18982 -0.27659 0.12774 -0.00343 -0.10031 4 1PZ 0.14157 0.06506 0.05646 0.09733 -0.02894 5 2 C 1S -0.00751 0.07970 0.17719 0.00425 0.00148 6 1PX -0.12528 -0.20476 0.06596 -0.09700 0.06564 7 1PY 0.25009 -0.18301 -0.20866 -0.02376 -0.07551 8 1PZ -0.05740 -0.09877 0.03372 0.08256 0.11039 9 3 C 1S -0.10299 -0.02735 -0.21073 -0.00371 0.03514 10 1PX -0.15025 0.07586 -0.14925 -0.06065 -0.17248 11 1PY 0.07302 0.27015 0.03600 0.01856 0.08691 12 1PZ -0.06407 0.05655 -0.06074 0.23565 0.05454 13 4 C 1S -0.09592 -0.01551 0.21244 0.01719 0.06750 14 1PX -0.11848 0.18832 0.11581 -0.07685 -0.14035 15 1PY -0.14140 -0.20249 0.13188 0.00399 -0.14858 16 1PZ -0.05575 0.10835 0.04902 0.23939 0.02313 17 5 C 1S -0.00206 0.07564 -0.17456 -0.00558 0.01403 18 1PX -0.00478 -0.25132 0.03364 -0.08450 0.05739 19 1PY -0.27970 0.06209 -0.22374 -0.04685 0.00833 20 1PZ -0.00071 -0.12404 0.01628 0.08627 0.08612 21 6 C 1S -0.04182 -0.02305 0.19246 0.01159 -0.01726 22 1PX 0.32492 0.00224 -0.13981 0.00301 -0.14043 23 1PY -0.04231 0.31659 0.03663 0.02909 0.02778 24 1PZ 0.16629 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0.85240 39 15 H 1S 0.00000 0.00000 0.00000 0.85224 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82142 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88482 42 1PX 0.00000 1.62247 43 1PY 0.00000 0.00000 1.50553 44 1PZ 0.00000 0.00000 0.00000 1.62599 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.88047 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.80204 47 1PY 0.00000 0.82766 48 1PZ 0.00000 0.00000 0.81831 49 1D 0 0.00000 0.00000 0.00000 0.07276 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.05373 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.04771 52 1D+2 0.00000 0.09634 53 1D-2 0.00000 0.00000 0.20283 54 19 O 1S 0.00000 0.00000 0.00000 1.87490 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49500 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.62547 57 1PZ 0.00000 1.63781 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99899 3 1PY 1.00229 4 1PZ 0.94545 5 2 C 1S 1.11340 6 1PX 1.01336 7 1PY 1.07768 8 1PZ 1.05536 9 3 C 1S 1.08877 10 1PX 0.90551 11 1PY 0.92934 12 1PZ 0.87188 13 4 C 1S 1.08698 14 1PX 0.99504 15 1PY 0.97831 16 1PZ 1.08218 17 5 C 1S 1.10996 18 1PX 0.96136 19 1PY 1.05514 20 1PZ 0.94334 21 6 C 1S 1.10554 22 1PX 1.06684 23 1PY 0.98727 24 1PZ 1.06148 25 7 H 1S 0.82331 26 8 H 1S 0.85873 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08292 30 1PY 1.17446 31 1PZ 1.15753 32 11 C 1S 1.13749 33 1PX 0.96652 34 1PY 1.06761 35 1PZ 0.91757 36 12 H 1S 0.85668 37 13 H 1S 0.84551 38 14 H 1S 0.85240 39 15 H 1S 0.85224 40 16 H 1S 0.82142 41 17 O 1S 1.88482 42 1PX 1.62247 43 1PY 1.50553 44 1PZ 1.62599 45 18 S 1S 1.88047 46 1PX 0.80204 47 1PY 0.82766 48 1PZ 0.81831 49 1D 0 0.07276 50 1D+1 0.05373 51 1D-1 0.04771 52 1D+2 0.09634 53 1D-2 0.20283 54 19 O 1S 1.87490 55 1PX 1.49500 56 1PY 1.62547 57 1PZ 1.63781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055108 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795504 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142522 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069788 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221132 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839414 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543433 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089196 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852401 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821419 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638805 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801859 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633171 Mulliken charges: 1 1 C -0.055108 2 C -0.259788 3 C 0.204496 4 C -0.142522 5 C -0.069788 6 C -0.221132 7 H 0.176692 8 H 0.141274 9 H 0.160586 10 C -0.543433 11 C -0.089196 12 H 0.143324 13 H 0.154486 14 H 0.147599 15 H 0.147765 16 H 0.178581 17 O -0.638805 18 S 1.198141 19 O -0.633171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086166 2 C -0.099202 3 C 0.204496 4 C -0.142522 5 C 0.073536 6 C -0.066646 10 C -0.188160 11 C 0.206167 17 O -0.638805 18 S 1.198141 19 O -0.633171 APT charges: 1 1 C 0.118565 2 C -0.407780 3 C 0.488865 4 C -0.430067 5 C 0.039150 6 C -0.438953 7 H 0.227727 8 H 0.172899 9 H 0.183924 10 C -0.885535 11 C 0.039282 12 H 0.161259 13 H 0.201002 14 H 0.129428 15 H 0.185748 16 H 0.186819 17 O -0.536323 18 S 1.399838 19 O -0.835865 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291464 2 C -0.223855 3 C 0.488865 4 C -0.430067 5 C 0.200409 6 C -0.237951 10 C -0.470989 11 C 0.354457 17 O -0.536323 18 S 1.399838 19 O -0.835865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= 0.5583 Z= -0.3803 Tot= 2.9002 N-N= 3.373149059467D+02 E-N=-6.031466042471D+02 KE=-3.430469675700D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903631 2 O -1.101675 -1.079839 3 O -1.080567 -0.893070 4 O -1.018451 -1.014054 5 O -0.992434 -1.003333 6 O -0.905683 -0.908852 7 O -0.848906 -0.859792 8 O -0.775895 -0.777237 9 O -0.747672 -0.660446 10 O -0.716777 -0.679374 11 O -0.636858 -0.621374 12 O -0.613534 -0.578998 13 O -0.593758 -0.609629 14 O -0.561404 -0.453675 15 O -0.544895 -0.420806 16 O -0.540173 -0.425699 17 O -0.531519 -0.525533 18 O -0.518627 -0.427112 19 O -0.513117 -0.530805 20 O -0.496814 -0.469516 21 O -0.481659 -0.445773 22 O -0.457805 -0.442642 23 O -0.443667 -0.332501 24 O -0.436215 -0.436619 25 O -0.427616 -0.277552 26 O -0.401414 -0.384038 27 O -0.380394 -0.366198 28 O -0.343877 -0.288702 29 O -0.312838 -0.335550 30 V -0.038824 -0.289055 31 V -0.013119 -0.177987 32 V 0.022819 -0.163597 33 V 0.030637 -0.238934 34 V 0.040731 -0.195678 35 V 0.088663 -0.205885 36 V 0.100919 -0.068866 37 V 0.138641 -0.214491 38 V 0.140112 -0.210253 39 V 0.156062 -0.225796 40 V 0.165488 -0.197082 41 V 0.179585 -0.216204 42 V 0.185505 -0.207826 43 V 0.189862 -0.214368 44 V 0.203148 -0.217395 45 V 0.205692 -0.239001 46 V 0.209843 -0.244558 47 V 0.210879 -0.255909 48 V 0.212361 -0.238420 49 V 0.219695 -0.221978 50 V 0.221227 -0.212582 51 V 0.222685 -0.224490 52 V 0.234454 -0.256053 53 V 0.279222 -0.063809 54 V 0.288624 -0.119637 55 V 0.294519 -0.095715 56 V 0.299863 -0.102750 57 V 0.331069 -0.035811 Total kinetic energy from orbitals=-3.430469675700D+01 Exact polarizability: 159.961 -11.123 117.258 17.460 0.060 47.188 Approx polarizability: 127.253 -14.940 106.599 18.817 -1.836 37.925 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 --- -351.5059 -1.6180 -0.6988 -0.3807 0.0766 0.4679 Low frequencies --- 1.2357 66.1052 95.9960 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2634025 37.4162849 41.2792338 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 -- -351.5059 66.1052 95.9960 Red. masses -- 7.2536 7.5115 5.8488 Frc consts -- 0.5280 0.0193 0.0318 IR Inten -- 33.3441 3.0365 0.9184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 16 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 17 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 18 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 19 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.7658 158.3311 218.2824 Red. masses -- 4.9992 13.1332 5.5486 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9412 6.9546 38.8080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.18 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 16 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 17 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 18 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 19 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2752 291.7992 303.9868 Red. masses -- 3.7025 10.5471 10.8925 Frc consts -- 0.1249 0.5291 0.5930 IR Inten -- 8.2863 42.1444 109.5664 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 -0.04 0.01 -0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 0.01 0.03 -0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 -0.04 0.02 0.04 7 1 0.00 0.00 -0.16 -0.11 0.08 0.43 0.03 0.15 0.34 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 0.02 0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.05 0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.19 -0.05 0.12 0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 0.05 -0.07 0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 -0.08 0.00 0.11 14 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 -0.14 -0.14 0.24 15 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 0.19 -0.07 -0.04 16 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 -0.02 0.30 -0.02 17 8 0.05 0.03 -0.01 0.26 0.00 0.39 -0.47 -0.19 0.20 18 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 0.25 0.13 -0.20 19 8 0.02 -0.06 0.02 0.00 0.31 0.11 -0.01 -0.22 0.09 10 11 12 A A A Frequencies -- 348.0428 419.6446 436.5508 Red. masses -- 2.7376 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5975 4.4515 8.3247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 16 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 17 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 18 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 19 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 448.2570 489.3905 558.2129 Red. masses -- 2.8237 4.8022 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6054 0.5125 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 17 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 18 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 19 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 707.5284 712.6745 747.4819 Red. masses -- 1.4189 1.7310 1.1259 Frc consts -- 0.4185 0.5180 0.3706 IR Inten -- 21.3686 0.6891 7.5438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 16 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 17 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7899 822.3759 855.4608 Red. masses -- 1.2854 5.2322 2.8851 Frc consts -- 0.5015 2.0849 1.2440 IR Inten -- 51.7241 5.3791 28.5705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 15 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 16 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 17 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 18 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 22 23 24 A A A Frequencies -- 893.3789 897.8450 945.4756 Red. masses -- 4.4457 1.6019 1.5383 Frc consts -- 2.0905 0.7608 0.8102 IR Inten -- 84.2418 16.4649 6.3023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 0.03 0.02 -0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 0.02 0.00 0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 -0.03 0.04 -0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 -0.04 0.02 0.00 7 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 -0.02 0.06 -0.18 9 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 -0.08 -0.09 0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 0.05 0.11 0.05 11 6 0.06 0.11 0.02 0.00 0.03 0.00 0.06 -0.04 0.06 12 1 -0.25 0.07 0.09 0.22 0.00 -0.42 -0.10 0.04 0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 -0.01 -0.03 -0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 0.17 0.38 -0.02 15 1 -0.05 0.17 0.30 0.03 0.06 0.10 -0.23 -0.12 -0.20 16 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 0.46 -0.40 0.05 17 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 18 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 19 8 0.19 -0.09 0.06 0.04 -0.02 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 955.6358 962.5816 985.6934 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0093 1.4708 3.7750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 16 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 17 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5441 1058.0184 1106.3682 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5326 19.8487 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 16 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 17 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 18 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9196 1178.5471 1194.4464 Red. masses -- 1.3700 11.5565 1.0587 Frc consts -- 1.0991 9.4574 0.8900 IR Inten -- 11.9769 266.7412 1.8180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.01 0.01 16 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 17 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 18 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4427 1301.9232 1322.5861 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0052 27.1079 23.0303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 16 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6731 1382.1756 1448.0908 Red. masses -- 1.9048 1.9546 6.5211 Frc consts -- 2.0748 2.2001 8.0569 IR Inten -- 7.2017 14.5264 16.7546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 16 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7368 1651.0994 1658.8172 Red. masses -- 8.3362 9.6259 9.8552 Frc consts -- 12.1488 15.4611 15.9776 IR Inten -- 140.3359 98.4334 18.0748 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 15 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 16 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 17 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 18 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2762 2707.7564 2709.9318 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6759 34.7965 63.6300 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 16 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8972 2746.8366 2756.4943 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5771 50.1982 71.8437 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 16 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2233 2765.5646 2776.0084 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1500 209.4525 111.9867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 16 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.309832612.337543048.85521 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01128 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.6 (Joules/Mol) 82.76783 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.12 155.05 227.80 314.06 (Kelvin) 344.26 419.83 437.37 500.76 603.77 628.10 644.94 704.12 803.14 1017.97 1025.38 1075.46 1170.86 1183.21 1230.82 1285.37 1291.80 1360.33 1374.95 1384.94 1418.19 1497.11 1522.25 1591.82 1678.93 1695.66 1718.54 1829.32 1873.17 1902.90 1956.26 1988.64 2083.48 2262.81 2375.56 2386.66 2495.23 3895.85 3898.98 3947.85 3952.08 3965.98 3972.78 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857130D-44 -44.066953 -101.467910 Total V=0 0.400143D+17 16.602215 38.228012 Vib (Bot) 0.104624D-57 -57.980368 -133.504731 Vib (Bot) 1 0.312152D+01 0.494366 1.138320 Vib (Bot) 2 0.213950D+01 0.330312 0.760572 Vib (Bot) 3 0.190142D+01 0.279078 0.642601 Vib (Bot) 4 0.127751D+01 0.106363 0.244909 Vib (Bot) 5 0.906833D+00 -0.042473 -0.097797 Vib (Bot) 6 0.819749D+00 -0.086319 -0.198757 Vib (Bot) 7 0.654715D+00 -0.183948 -0.423555 Vib (Bot) 8 0.624198D+00 -0.204678 -0.471288 Vib (Bot) 9 0.530778D+00 -0.275087 -0.633411 Vib (Bot) 10 0.418538D+00 -0.378265 -0.870988 Vib (Bot) 11 0.397078D+00 -0.401124 -0.923622 Vib (Bot) 12 0.383105D+00 -0.416682 -0.959445 Vib (Bot) 13 0.338981D+00 -0.469824 -1.081811 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276855 Vib (V=0) 0.488427D+03 2.688800 6.191191 Vib (V=0) 1 0.366131D+01 0.563637 1.297821 Vib (V=0) 2 0.269715D+01 0.430905 0.992195 Vib (V=0) 3 0.246606D+01 0.392004 0.902623 Vib (V=0) 4 0.187187D+01 0.272275 0.626937 Vib (V=0) 5 0.153554D+01 0.186262 0.428883 Vib (V=0) 6 0.146020D+01 0.164413 0.378575 Vib (V=0) 7 0.132380D+01 0.121823 0.280509 Vib (V=0) 8 0.129976D+01 0.113865 0.262183 Vib (V=0) 9 0.122920D+01 0.089621 0.206360 Vib (V=0) 10 0.115205D+01 0.061473 0.141546 Vib (V=0) 11 0.113849D+01 0.056330 0.129704 Vib (V=0) 12 0.112990D+01 0.053039 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956975D+06 5.980901 13.771533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000219 0.000000240 -0.000000116 2 6 0.000000301 0.000000131 0.000000323 3 6 -0.000001410 0.000000566 -0.000000456 4 6 -0.000000465 -0.000000991 -0.000000247 5 6 0.000000234 0.000000116 0.000000230 6 6 -0.000000066 -0.000000309 -0.000000023 7 1 -0.000000310 -0.000000434 0.000000471 8 1 0.000000012 0.000000006 -0.000000002 9 1 -0.000000005 -0.000000009 -0.000000008 10 6 0.000000950 -0.000000597 0.000000140 11 6 0.000001135 0.000000299 -0.000000437 12 1 0.000000004 -0.000000006 -0.000000007 13 1 -0.000000004 -0.000000002 -0.000000009 14 1 -0.000000080 0.000000044 0.000000152 15 1 0.000000001 0.000000003 -0.000000004 16 1 -0.000000160 0.000000097 0.000000473 17 8 -0.000000835 0.000000794 0.000000525 18 16 0.000000826 0.000000156 -0.000001258 19 8 0.000000092 -0.000000104 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001410 RMS 0.000000458 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003021 RMS 0.000000723 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04657 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22336 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27429 0.27737 0.28039 Eigenvalues --- 0.30881 0.40265 0.41083 0.43441 0.45176 Eigenvalues --- 0.49210 0.62199 0.64062 0.67297 0.70976 Eigenvalues --- 0.92281 Eigenvectors required to have negative eigenvalues: R17 D20 D25 D18 D28 1 -0.69498 0.31197 -0.28436 0.25507 -0.24061 R18 R19 A29 R7 R9 1 -0.16527 0.16029 -0.14719 0.12457 0.11185 Angle between quadratic step and forces= 68.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R17 3.92604 0.00000 0.00000 -0.00002 -0.00002 3.92602 R18 4.17111 0.00000 0.00000 0.00000 0.00000 4.17112 R19 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11016 0.00000 0.00000 0.00000 0.00000 2.11016 A12 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A20 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 2.13122 0.00000 0.00000 0.00000 0.00000 2.13122 A24 1.67304 0.00000 0.00000 0.00000 0.00000 1.67305 A25 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A26 1.72903 0.00000 0.00000 -0.00001 -0.00001 1.72903 A27 2.12823 0.00000 0.00000 0.00000 0.00000 2.12823 A28 1.87624 0.00000 0.00000 0.00000 0.00000 1.87624 A29 2.24696 0.00000 0.00000 0.00000 0.00000 2.24697 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01004 D10 -3.02982 0.00000 0.00000 0.00000 0.00000 -3.02983 D11 -3.13211 0.00000 0.00000 0.00000 0.00000 -3.13211 D12 0.13130 0.00000 0.00000 0.00000 0.00000 0.13130 D13 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D14 -3.02248 0.00000 0.00000 -0.00001 -0.00001 -3.02249 D15 3.00426 0.00000 0.00000 0.00000 0.00000 3.00427 D16 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D17 -0.03359 0.00000 0.00000 0.00000 0.00000 -0.03359 D18 -2.77224 0.00000 0.00000 -0.00001 -0.00001 -2.77225 D19 -3.04829 0.00000 0.00000 0.00000 0.00000 -3.04830 D20 0.49624 0.00000 0.00000 -0.00001 -0.00001 0.49622 D21 0.02953 0.00000 0.00000 0.00000 0.00000 0.02953 D22 -3.12322 0.00000 0.00000 0.00000 0.00000 -3.12322 D23 3.03852 0.00000 0.00000 0.00000 0.00000 3.03852 D24 -0.11424 0.00000 0.00000 0.00000 0.00000 -0.11423 D25 -0.39428 0.00000 0.00000 0.00000 0.00000 -0.39428 D26 2.90380 0.00000 0.00000 0.00000 0.00000 2.90380 D27 1.07887 0.00000 0.00000 0.00001 0.00001 1.07889 D28 2.88359 0.00000 0.00000 -0.00001 -0.00001 2.88359 D29 -0.10151 0.00000 0.00000 0.00000 0.00000 -0.10151 D30 -1.92644 0.00000 0.00000 0.00001 0.00001 -1.92643 D31 -0.02043 0.00000 0.00000 0.00000 0.00000 -0.02043 D32 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98845 0.00000 0.00000 0.00000 0.00000 -0.98845 D36 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D37 -1.82043 0.00000 0.00000 0.00002 0.00002 -1.82041 D38 -1.33187 0.00000 0.00000 0.00002 0.00002 -1.33185 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.243462D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,17) 2.0776 -DE/DX = 0.0 ! ! R18 R(14,17) 2.2073 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5122 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4945 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6115 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1581 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9031 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4924 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3093 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1831 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8327 -DE/DX = 0.0 ! ! A20 A(3,10,16) 122.9935 -DE/DX = 0.0 ! ! A21 A(7,10,16) 111.6107 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0098 -DE/DX = 0.0 ! ! A23 A(4,11,15) 122.1097 -DE/DX = 0.0 ! ! A24 A(4,11,17) 95.8583 -DE/DX = 0.0 ! ! A25 A(14,11,15) 113.344 -DE/DX = 0.0 ! ! A26 A(15,11,17) 99.0664 -DE/DX = 0.0 ! ! A27 A(11,17,18) 121.9385 -DE/DX = 0.0 ! ! A28 A(14,17,18) 107.5006 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.7415 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1532 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9853 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8968 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0647 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2775 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6112 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7706 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3406 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5756 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5962 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4566 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5229 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8061 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1756 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1316 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2379 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9244 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -158.8378 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6542 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 28.4324 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.692 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9473 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0941 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5452 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5904 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 166.3754 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 61.815 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2178 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -5.8164 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -110.3768 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1704 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9454 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4963 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3879 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) -56.6341 -DE/DX = 0.0 ! ! D36 D(15,11,17,18) 179.4852 -DE/DX = 0.0 ! ! D37 D(11,17,18,19) -104.3031 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 10:04:43 2017.