Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5708. 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 13-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Further work\TS-BERNY-CORRECT-POPGF.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.6733 1.98947 0.16979 C -1.50759 1.07188 -0.90633 C 0.40907 1.30788 -0.05015 C -0.49635 1.8657 0.89518 H -2.48751 2.68175 0.29138 H -1.79119 1.36385 -1.92358 H 0.6656 1.81826 -0.9856 H -0.30765 2.03405 1.94228 C -1.39805 -0.39904 -0.75117 O -0.96112 -1.19238 -1.55502 O -1.94438 -0.79165 0.4487 C -1.77931 -2.19096 0.81214 H -0.7818 -2.30109 1.25453 H -2.57272 -2.34502 1.55004 H -1.8994 -2.83829 -0.06313 C 1.40371 0.29377 0.38228 O 1.39574 -0.43971 1.34337 O 2.43185 0.28642 -0.53466 C 3.48012 -0.70083 -0.34089 H 3.10562 -1.67123 -0.68265 H 4.28635 -0.3264 -0.98016 H 3.77625 -0.74454 0.71258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3881 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0756 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0957 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4831 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4229 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0961 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4848 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0772 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.211 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3756 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.4551 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0967 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0944 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.209 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.3777 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.453 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 103.8169 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 126.0355 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 129.8021 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.9888 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 124.6559 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 112.3665 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 122.2357 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 120.0344 calculate D2E/DX2 analytically ! ! A9 A(7,3,16) 114.1921 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 103.1382 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 129.985 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 126.5561 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 127.3684 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 110.1804 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.365 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 116.5681 calculate D2E/DX2 analytically ! ! A17 A(11,12,13) 107.4866 calculate D2E/DX2 analytically ! ! A18 A(11,12,14) 102.7989 calculate D2E/DX2 analytically ! ! A19 A(11,12,15) 110.8743 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 111.917 calculate D2E/DX2 analytically ! ! A21 A(13,12,15) 111.2682 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 112.0948 calculate D2E/DX2 analytically ! ! A23 A(3,16,17) 129.8991 calculate D2E/DX2 analytically ! ! A24 A(3,16,18) 108.0428 calculate D2E/DX2 analytically ! ! A25 A(17,16,18) 122.0577 calculate D2E/DX2 analytically ! ! A26 A(16,18,19) 116.9556 calculate D2E/DX2 analytically ! ! A27 A(18,19,20) 108.29 calculate D2E/DX2 analytically ! ! A28 A(18,19,21) 102.7693 calculate D2E/DX2 analytically ! ! A29 A(18,19,22) 110.5169 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 111.8827 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 110.9391 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 112.0961 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -136.398 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 64.6871 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 37.3838 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) -121.5311 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 20.9577 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -152.7564 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -152.4957 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 33.7901 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) -161.7068 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) 21.638 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,10) 37.9837 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,11) -138.6714 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 60.1237 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) -125.871 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,1) -142.3283 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) 31.677 calculate D2E/DX2 analytically ! ! D17 D(4,3,16,17) 22.06 calculate D2E/DX2 analytically ! ! D18 D(4,3,16,18) -158.1758 calculate D2E/DX2 analytically ! ! D19 D(7,3,16,17) -178.681 calculate D2E/DX2 analytically ! ! D20 D(7,3,16,18) 1.0832 calculate D2E/DX2 analytically ! ! D21 D(2,9,11,12) -173.4003 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 9.7467 calculate D2E/DX2 analytically ! ! D23 D(9,11,12,13) 82.2448 calculate D2E/DX2 analytically ! ! D24 D(9,11,12,14) -159.5332 calculate D2E/DX2 analytically ! ! D25 D(9,11,12,15) -39.5694 calculate D2E/DX2 analytically ! ! D26 D(3,16,18,19) -176.3442 calculate D2E/DX2 analytically ! ! D27 D(17,16,18,19) 3.4423 calculate D2E/DX2 analytically ! ! D28 D(16,18,19,20) 77.3707 calculate D2E/DX2 analytically ! ! D29 D(16,18,19,21) -164.1136 calculate D2E/DX2 analytically ! ! D30 D(16,18,19,22) -44.3361 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673301 1.989467 0.169788 2 6 0 -1.507591 1.071884 -0.906331 3 6 0 0.409066 1.307883 -0.050147 4 6 0 -0.496351 1.865703 0.895183 5 1 0 -2.487505 2.681754 0.291383 6 1 0 -1.791185 1.363853 -1.923582 7 1 0 0.665604 1.818263 -0.985597 8 1 0 -0.307652 2.034049 1.942283 9 6 0 -1.398053 -0.399039 -0.751172 10 8 0 -0.961123 -1.192384 -1.555015 11 8 0 -1.944379 -0.791650 0.448702 12 6 0 -1.779307 -2.190964 0.812142 13 1 0 -0.781800 -2.301092 1.254534 14 1 0 -2.572720 -2.345024 1.550044 15 1 0 -1.899398 -2.838288 -0.063134 16 6 0 1.403705 0.293767 0.382282 17 8 0 1.395738 -0.439713 1.343370 18 8 0 2.431852 0.286422 -0.534659 19 6 0 3.480120 -0.700828 -0.340893 20 1 0 3.105624 -1.671225 -0.682654 21 1 0 4.286353 -0.326400 -0.980159 22 1 0 3.776246 -0.744540 0.712578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423886 0.000000 3 C 2.202085 2.112421 0.000000 4 C 1.388066 2.213189 1.422882 0.000000 5 H 1.075628 2.233032 3.224017 2.234996 0.000000 6 H 2.188033 1.095660 2.890328 3.142274 2.669793 7 H 2.614326 2.299161 1.096069 2.211272 3.509757 8 H 2.238018 3.237316 2.238477 1.077203 2.810116 9 C 2.574663 1.483134 2.582769 2.941532 3.430031 10 O 3.688674 2.417918 3.223877 3.946059 4.554994 11 O 2.808182 2.345135 3.193054 3.059028 3.519129 12 C 4.230823 3.697723 4.215975 4.255516 4.951375 13 H 4.514459 4.071004 4.018091 4.191992 5.354049 14 H 4.637011 4.340914 4.979497 4.740293 5.182662 15 H 4.838656 4.019196 4.745515 5.001444 5.562591 16 C 3.519733 3.277443 1.484834 2.518782 4.566427 17 O 4.086222 3.971826 2.443257 3.015927 5.092132 18 O 4.499877 4.034142 2.317282 3.621181 5.533537 19 C 5.835772 5.323485 3.681145 4.891553 6.888700 20 H 6.079922 5.371818 4.067748 5.289012 7.154038 21 H 6.496391 5.960741 4.309195 5.585381 7.520037 22 H 6.121028 5.817147 4.016477 5.010169 7.152026 6 7 8 9 10 6 H 0.000000 7 H 2.668729 0.000000 8 H 4.194633 3.092939 0.000000 9 C 2.153343 3.038102 3.789933 0.000000 10 O 2.712783 3.469074 4.802914 1.210978 0.000000 11 O 3.208955 3.959908 3.590854 1.375614 2.267656 12 C 4.485649 5.028256 4.614512 2.408381 2.696297 13 H 4.954907 4.907367 4.414891 2.832036 3.025716 14 H 5.141269 5.852280 4.945772 3.234547 3.683370 15 H 4.596843 5.395706 5.504091 2.583540 2.411445 16 C 4.082819 2.177148 2.896710 3.100733 3.399143 17 O 4.907372 3.325002 3.062635 3.491995 3.810767 18 O 4.574277 2.381074 4.085869 3.896782 3.839306 19 C 5.878305 3.831835 5.199967 4.904689 4.630374 20 H 5.893245 4.268723 5.680652 4.680412 4.186733 21 H 6.378360 4.208258 5.934414 5.689480 5.349429 22 H 6.510833 4.373540 5.090280 5.388442 5.271168 11 12 13 14 15 11 O 0.000000 12 C 1.455135 0.000000 13 H 2.068664 1.096749 0.000000 14 H 2.005178 1.094412 1.815668 0.000000 15 H 2.110148 1.095243 1.809379 1.816319 0.000000 16 C 3.520257 4.060817 3.502934 4.913130 4.573691 17 O 3.475726 3.664696 2.866059 4.406993 4.311535 18 O 4.613094 5.068054 4.497110 6.026295 5.361518 19 C 5.482417 5.586731 4.823919 6.551022 5.795265 20 H 5.249395 5.134890 4.388792 6.138610 5.176494 21 H 6.409378 6.594026 5.880428 7.584435 6.738993 22 H 5.726901 5.741622 4.846891 6.600929 6.099053 16 17 18 19 20 16 C 0.000000 17 O 1.209027 0.000000 18 O 1.377651 2.264464 0.000000 19 C 2.413234 2.692503 1.452953 0.000000 20 H 2.809237 2.923201 2.075633 1.094860 0.000000 21 H 3.248155 3.710429 2.003296 1.094929 1.814162 22 H 2.610771 2.481459 2.103777 1.095172 1.804204 21 22 21 H 0.000000 22 H 1.816703 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673301 1.989467 -0.169788 2 6 0 1.507591 1.071884 0.906331 3 6 0 -0.409066 1.307883 0.050147 4 6 0 0.496351 1.865703 -0.895183 5 1 0 2.487505 2.681754 -0.291383 6 1 0 1.791185 1.363853 1.923582 7 1 0 -0.665604 1.818263 0.985597 8 1 0 0.307652 2.034049 -1.942283 9 6 0 1.398053 -0.399039 0.751172 10 8 0 0.961123 -1.192384 1.555015 11 8 0 1.944379 -0.791650 -0.448702 12 6 0 1.779307 -2.190964 -0.812142 13 1 0 0.781800 -2.301092 -1.254534 14 1 0 2.572720 -2.345024 -1.550044 15 1 0 1.899398 -2.838288 0.063134 16 6 0 -1.403705 0.293767 -0.382282 17 8 0 -1.395738 -0.439713 -1.343370 18 8 0 -2.431852 0.286422 0.534659 19 6 0 -3.480120 -0.700828 0.340893 20 1 0 -3.105624 -1.671225 0.682654 21 1 0 -4.286353 -0.326400 0.980159 22 1 0 -3.776246 -0.744540 -0.712578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838436 0.7343000 0.6108510 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.162080146274 3.759548419789 -0.320852988626 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 2.848933841238 2.025567807231 1.712717207769 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 -0.773023034080 2.471540841111 0.094763928410 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 0.937967002829 3.525668082185 -1.691650876791 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 H5 Shell 5 S 6 bf 17 - 17 4.700702562292 5.067781443655 -0.550634237754 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 H6 Shell 6 S 6 bf 18 - 18 3.384848766569 2.577309322183 3.635043006173 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 H7 Shell 7 S 6 bf 19 - 19 -1.257809714925 3.436019205418 1.862508239418 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 20 - 20 0.581377532303 3.843795874063 -3.670383110535 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 C9 Shell 9 SP 6 bf 21 - 24 2.641937360650 -0.754073850692 1.419509190716 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 O10 Shell 10 SP 6 bf 25 - 28 1.816259505088 -2.253278730747 2.938552314554 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 O11 Shell 11 SP 6 bf 29 - 32 3.674343970824 -1.496000990962 -0.847924063254 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 C12 Shell 12 SP 6 bf 33 - 36 3.362403422594 -4.140321263093 -1.534726128990 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 H13 Shell 13 S 6 bf 37 - 37 1.477388402455 -4.348433253604 -2.370725852369 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 4.861736738534 -4.431452287430 -2.929158821898 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 3.589342673490 -5.363586314533 0.119305801698 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 C16 Shell 16 SP 6 bf 40 - 43 -2.652618110374 0.555139103849 -0.722408453507 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 O17 Shell 17 SP 6 bf 44 - 47 -2.637562492454 -0.830937218255 -2.538601563110 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 O18 Shell 18 SP 6 bf 48 - 51 -4.595534363021 0.541258827361 1.010358916507 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 C19 Shell 19 SP 6 bf 52 - 55 -6.576473568315 -1.324373540031 0.644194242642 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 H20 Shell 20 S 6 bf 56 - 56 -5.868778465782 -3.158158023500 1.290028935543 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 H21 Shell 21 S 6 bf 57 - 57 -8.100033224300 -0.616807350211 1.852231908707 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 H22 Shell 22 S 6 bf 58 - 58 -7.136070599022 -1.406977317313 -1.346577436295 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8336743922 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912245. 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) = -0.150584718084 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 66 RMS=1.51D-02 Max=1.34D-01 NDo= 66 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 66 RMS=3.10D-03 Max=2.45D-02 NDo= 69 LinEq1: Iter= 2 NonCon= 66 RMS=5.49D-04 Max=6.09D-03 NDo= 69 LinEq1: Iter= 3 NonCon= 66 RMS=1.49D-04 Max=2.31D-03 NDo= 69 LinEq1: Iter= 4 NonCon= 66 RMS=3.57D-05 Max=5.03D-04 NDo= 69 LinEq1: Iter= 5 NonCon= 66 RMS=6.99D-06 Max=7.80D-05 NDo= 69 LinEq1: Iter= 6 NonCon= 66 RMS=1.36D-06 Max=1.33D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 57 RMS=2.87D-07 Max=4.93D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 31 RMS=6.63D-08 Max=7.97D-07 NDo= 69 LinEq1: Iter= 9 NonCon= 2 RMS=1.10D-08 Max=9.72D-08 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=1.88D-09 Max=1.51D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18423 -1.17956 -1.13066 -1.12291 -1.11286 Alpha occ. eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75817 -0.70558 -0.66478 -0.64270 -0.63545 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58028 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52484 -0.51034 -0.50775 Alpha occ. eigenvalues -- -0.48060 -0.47695 -0.42412 -0.41774 -0.41268 Alpha occ. eigenvalues -- -0.40874 -0.38529 -0.37914 Alpha virt. eigenvalues -- -0.05385 -0.00356 0.03171 0.03832 0.04516 Alpha virt. eigenvalues -- 0.05070 0.10542 0.10890 0.12432 0.12931 Alpha virt. eigenvalues -- 0.13172 0.14280 0.15947 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18559 0.18735 0.19211 0.19379 0.19808 Alpha virt. eigenvalues -- 0.19881 0.19914 0.20419 0.20811 0.21371 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18423 -1.17956 -1.13066 -1.12291 -1.11286 1 1 C 1S 0.04746 0.03236 0.33949 0.07786 -0.28399 2 1PX -0.02378 -0.01138 -0.11008 -0.02360 0.10258 3 1PY -0.02228 -0.02039 -0.07944 -0.01969 0.04975 4 1PZ 0.00505 0.00987 0.02088 0.00973 -0.01712 5 2 C 1S 0.08731 0.11402 0.28258 0.07327 -0.24233 6 1PX -0.01656 -0.01279 -0.02012 -0.00610 0.04147 7 1PY -0.04255 -0.08433 0.03925 0.00723 -0.05233 8 1PZ -0.01373 0.00176 -0.12924 -0.03159 0.05557 9 3 C 1S 0.13393 -0.00203 0.25129 0.10224 -0.25842 10 1PX -0.02593 0.04412 0.11584 -0.02078 -0.08029 11 1PY -0.05972 0.02179 0.03837 -0.00057 -0.03239 12 1PZ -0.04212 0.02499 -0.04611 0.02506 0.02724 13 4 C 1S 0.07466 0.01814 0.32957 0.06234 -0.29348 14 1PX -0.01666 0.01410 0.04242 0.01070 -0.02644 15 1PY -0.02791 -0.00209 -0.04076 -0.00462 0.02877 16 1PZ 0.02465 0.01609 0.12125 0.03397 -0.10933 17 5 H 1S 0.00923 0.00648 0.09475 0.02177 -0.08055 18 6 H 1S 0.02910 0.04397 0.07443 0.01986 -0.08666 19 7 H 1S 0.03899 0.00869 0.09176 0.06022 -0.10645 20 8 H 1S 0.02566 -0.00018 0.09191 0.01261 -0.08215 21 9 C 1S 0.24471 0.45039 0.08889 0.03020 -0.00232 22 1PX -0.03887 -0.06879 0.10808 0.03705 0.10738 23 1PY -0.08185 -0.18792 0.14272 0.03628 -0.11319 24 1PZ 0.04794 0.12061 -0.24786 -0.08274 -0.21811 25 10 O 1S 0.27531 0.56599 -0.33260 -0.10382 -0.15885 26 1PX 0.05386 0.11152 -0.02787 -0.00765 0.00179 27 1PY 0.09567 0.18620 -0.06352 -0.02076 -0.07906 28 1PZ -0.10603 -0.20598 0.03688 0.00921 -0.00850 29 11 O 1S 0.13073 0.22932 0.42515 0.16075 0.61415 30 1PX -0.04124 -0.06936 -0.05787 -0.01954 -0.05987 31 1PY -0.01482 -0.03830 0.01007 -0.00457 -0.13555 32 1PZ 0.06745 0.12301 0.08208 0.02902 0.06413 33 12 C 1S 0.04642 0.08647 0.09097 0.03884 0.24151 34 1PX -0.00572 -0.00761 0.00272 0.00235 0.01109 35 1PY 0.02846 0.05168 0.07953 0.03149 0.14192 36 1PZ 0.02309 0.04450 0.02607 0.01110 0.05114 37 13 H 1S 0.02066 0.03286 0.03304 0.01223 0.08689 38 14 H 1S 0.01112 0.02105 0.02946 0.01295 0.08593 39 15 H 1S 0.02501 0.04782 0.02866 0.01304 0.08968 40 16 C 1S 0.44903 -0.21955 0.00063 0.08823 -0.04990 41 1PX -0.03446 0.03976 0.11549 -0.17624 -0.04375 42 1PY -0.15881 0.09401 0.04695 0.10131 -0.07150 43 1PZ -0.16982 0.09873 -0.04189 0.29488 -0.05268 44 17 O 1S 0.57114 -0.30930 0.00717 -0.34987 0.08525 45 1PX -0.01101 0.01225 0.03206 -0.04510 -0.01164 46 1PY 0.17684 -0.09183 0.01517 -0.06740 -0.00091 47 1PZ 0.24152 -0.12558 -0.00814 -0.04530 0.01225 48 18 O 1S 0.21619 -0.12328 -0.24522 0.72497 -0.01597 49 1PX 0.05657 -0.02225 0.01521 0.02901 -0.03095 50 1PY -0.05595 0.03420 0.05168 -0.08823 -0.01974 51 1PZ -0.11779 0.06423 0.04773 -0.12521 0.00283 52 19 C 1S 0.08361 -0.05167 -0.09996 0.22512 0.02154 53 1PX 0.05618 -0.03214 -0.04836 0.12461 0.00266 54 1PY 0.02844 -0.01756 -0.03919 0.10416 0.00225 55 1PZ -0.01957 0.01042 -0.00093 0.00844 -0.00051 56 20 H 1S 0.03487 -0.02087 -0.03669 0.08071 0.00853 57 21 H 1S 0.01968 -0.01312 -0.03439 0.07745 0.00837 58 22 H 1S 0.04495 -0.02680 -0.03842 0.08047 0.00962 6 7 8 9 10 O O O O O Eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 1 1 C 1S 0.16154 0.18171 0.21435 -0.26487 0.28307 2 1PX 0.03683 -0.08623 0.09092 0.04078 0.16075 3 1PY -0.04707 0.05477 -0.03808 -0.08612 0.04273 4 1PZ 0.05874 -0.08233 0.12971 0.14522 0.14146 5 2 C 1S 0.25602 -0.16876 0.33508 0.25300 0.09653 6 1PX 0.05464 -0.02534 0.07111 -0.02913 0.08265 7 1PY -0.03352 0.16991 0.05629 -0.13939 0.26075 8 1PZ -0.03016 -0.04088 0.01263 0.10994 -0.02393 9 3 C 1S -0.34738 0.02054 -0.27767 0.24081 -0.02146 10 1PX 0.14173 0.10567 0.01602 -0.08923 -0.15426 11 1PY 0.05578 0.09871 -0.02305 -0.08906 -0.10532 12 1PZ 0.04246 -0.06537 0.10470 0.06018 0.10745 13 4 C 1S -0.08535 0.27131 -0.20967 -0.23116 -0.26904 14 1PX 0.13054 0.04556 0.14881 -0.16510 0.11922 15 1PY 0.03322 0.02696 0.04002 -0.08298 0.02948 16 1PZ -0.00553 0.02977 0.01667 0.04007 0.07894 17 5 H 1S 0.06896 0.07275 0.11409 -0.14348 0.20793 18 6 H 1S 0.10179 -0.07324 0.17414 0.14353 0.08552 19 7 H 1S -0.13929 -0.00917 -0.08097 0.12655 0.03259 20 8 H 1S -0.04500 0.10744 -0.11356 -0.11808 -0.17648 21 9 C 1S 0.16694 -0.27290 0.01918 0.14737 -0.24263 22 1PX 0.05691 -0.08415 -0.00682 -0.01350 -0.01432 23 1PY 0.12107 -0.15095 0.12383 0.19371 -0.08040 24 1PZ -0.03466 0.10366 0.09090 0.05041 0.04311 25 10 O 1S -0.08208 0.16915 -0.04521 -0.17367 0.22763 26 1PX 0.01746 -0.02389 0.00170 0.00454 -0.04692 27 1PY 0.04013 -0.06225 0.03009 0.07951 -0.09350 28 1PZ -0.00577 0.02326 0.02509 -0.00160 0.09398 29 11 O 1S -0.01055 -0.06022 -0.15209 -0.17121 0.20442 30 1PX -0.01352 0.03789 0.02271 -0.01168 0.08019 31 1PY 0.14598 -0.27599 -0.13219 -0.05820 -0.05719 32 1PZ 0.09835 -0.20384 -0.09477 -0.02087 -0.14857 33 12 C 1S -0.18989 0.42500 0.35815 0.28336 -0.15469 34 1PX -0.00838 0.01652 0.00658 -0.00650 0.04048 35 1PY -0.02353 0.01578 -0.05404 -0.07881 0.13640 36 1PZ 0.00351 -0.02048 -0.03376 -0.03131 0.00131 37 13 H 1S -0.07839 0.18294 0.16676 0.14217 -0.10127 38 14 H 1S -0.08637 0.20112 0.18111 0.14492 -0.06878 39 15 H 1S -0.07663 0.17765 0.16270 0.13678 -0.11157 40 16 C 1S -0.30899 -0.13904 -0.04990 0.13265 0.22205 41 1PX -0.07039 0.01854 -0.13564 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1PX 1.01693 3 1PY 1.01732 4 1PZ 0.98196 5 2 C 1S 1.14496 6 1PX 0.97280 7 1PY 0.99457 8 1PZ 1.08590 9 3 C 1S 1.15510 10 1PX 0.98482 11 1PY 1.04158 12 1PZ 1.06456 13 4 C 1S 1.11532 14 1PX 0.96051 15 1PY 0.95127 16 1PZ 1.04850 17 5 H 1S 0.83035 18 6 H 1S 0.82252 19 7 H 1S 0.80118 20 8 H 1S 0.82658 21 9 C 1S 1.08749 22 1PX 0.69931 23 1PY 0.85462 24 1PZ 0.74585 25 10 O 1S 1.85281 26 1PX 1.52249 27 1PY 1.60217 28 1PZ 1.53847 29 11 O 1S 1.85014 30 1PX 1.72741 31 1PY 1.36713 32 1PZ 1.47289 33 12 C 1S 1.10753 34 1PX 1.15666 35 1PY 0.80126 36 1PZ 1.11641 37 13 H 1S 0.84221 38 14 H 1S 0.84458 39 15 H 1S 0.84489 40 16 C 1S 1.09363 41 1PX 0.77439 42 1PY 0.77769 43 1PZ 0.74508 44 17 O 1S 1.85206 45 1PX 1.76246 46 1PY 1.48657 47 1PZ 1.40023 48 18 O 1S 1.84943 49 1PX 1.40502 50 1PY 1.58313 51 1PZ 1.58923 52 19 C 1S 1.10531 53 1PX 0.93205 54 1PY 0.98696 55 1PZ 1.15365 56 20 H 1S 0.84992 57 21 H 1S 0.84334 58 22 H 1S 0.84755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127471 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198220 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.246059 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.075597 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830346 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822522 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 O 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842206 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844584 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844891 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.390794 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.501323 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.426814 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.177967 0.000000 0.000000 0.000000 20 H 0.000000 0.849922 0.000000 0.000000 21 H 0.000000 0.000000 0.843342 0.000000 22 H 0.000000 0.000000 0.000000 0.847546 Mulliken charges: 1 1 C -0.127471 2 C -0.198220 3 C -0.246059 4 C -0.075597 5 H 0.169654 6 H 0.177478 7 H 0.198819 8 H 0.173416 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C -0.181856 13 H 0.157794 14 H 0.155416 15 H 0.155109 16 C 0.609206 17 O -0.501323 18 O -0.426814 19 C -0.177967 20 H 0.150078 21 H 0.156658 22 H 0.152454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042182 2 C -0.020742 3 C -0.047240 4 C 0.097819 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C 0.286463 16 C 0.609206 17 O -0.501323 18 O -0.426814 19 C 0.281223 APT charges: 1 1 C -0.127471 2 C -0.198220 3 C -0.246059 4 C -0.075597 5 H 0.169654 6 H 0.177478 7 H 0.198819 8 H 0.173416 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C -0.181856 13 H 0.157794 14 H 0.155416 15 H 0.155109 16 C 0.609206 17 O -0.501323 18 O -0.426814 19 C -0.177967 20 H 0.150078 21 H 0.156658 22 H 0.152454 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042182 2 C -0.020742 3 C -0.047240 4 C 0.097819 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C 0.286463 16 C 0.609206 17 O -0.501323 18 O -0.426814 19 C 0.281223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1270 Y= 1.7924 Z= -0.3165 Tot= 1.8246 N-N= 4.288336743922D+02 E-N=-7.731043171119D+02 KE=-3.963160573379D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184234 -0.987908 2 O -1.179561 -0.978810 3 O -1.130657 -1.018656 4 O -1.122915 -0.923397 5 O -1.112857 -0.993049 6 O -0.991569 -0.935098 7 O -0.962720 -0.910516 8 O -0.904153 -0.892160 9 O -0.874400 -0.852926 10 O -0.796488 -0.739755 11 O -0.758175 -0.684751 12 O -0.705582 -0.653713 13 O -0.664778 -0.573317 14 O -0.642696 -0.568748 15 O -0.635447 -0.542675 16 O -0.616099 -0.488782 17 O -0.609764 -0.522774 18 O -0.601121 -0.519200 19 O -0.580284 -0.511704 20 O -0.553309 -0.501638 21 O -0.534511 -0.481986 22 O -0.526780 -0.464736 23 O -0.524840 -0.463241 24 O -0.510341 -0.467789 25 O -0.507753 -0.461873 26 O -0.480603 -0.397623 27 O -0.476947 -0.401948 28 O -0.424121 -0.305353 29 O -0.417738 -0.285616 30 O -0.412682 -0.286087 31 O -0.408736 -0.264693 32 O -0.385293 -0.361749 33 O -0.379143 -0.373532 34 V -0.053854 -0.304621 35 V -0.003563 -0.281434 36 V 0.031712 -0.218132 37 V 0.038322 -0.215244 38 V 0.045164 -0.195841 39 V 0.050703 -0.199433 40 V 0.105424 -0.184256 41 V 0.108898 -0.185988 42 V 0.124323 -0.121470 43 V 0.129311 -0.112398 44 V 0.131719 -0.180810 45 V 0.142796 -0.183117 46 V 0.159472 -0.108533 47 V 0.168284 -0.138036 48 V 0.175332 -0.189176 49 V 0.185588 -0.258357 50 V 0.187348 -0.233112 51 V 0.192107 -0.248025 52 V 0.193795 -0.230804 53 V 0.198084 -0.244756 54 V 0.198808 -0.235670 55 V 0.199139 -0.249844 56 V 0.204190 -0.249944 57 V 0.208109 -0.264336 58 V 0.213708 -0.275574 Total kinetic energy from orbitals=-3.963160573379D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.714 11.969 54.095 -4.398 -1.833 74.016 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011367 0.000001443 -0.000007365 2 6 0.000001646 -0.000001738 0.000001160 3 6 -0.000000820 -0.000000255 -0.000000356 4 6 0.000011211 -0.000000234 0.000007269 5 1 -0.000000590 -0.000000184 -0.000000211 6 1 -0.000000549 0.000000446 -0.000000217 7 1 -0.000000284 -0.000000572 0.000000033 8 1 0.000000636 -0.000000224 -0.000000074 9 6 -0.000000322 0.000002010 0.000000177 10 8 0.000000188 -0.000000733 -0.000000988 11 8 -0.000000953 0.000000151 -0.000000155 12 6 0.000000824 -0.000000192 0.000000037 13 1 -0.000000073 0.000000052 -0.000000173 14 1 0.000000011 0.000000177 0.000000156 15 1 -0.000000191 -0.000000130 0.000000000 16 6 0.000001086 -0.000000044 0.000001110 17 8 -0.000000073 -0.000000091 -0.000000484 18 8 -0.000000397 0.000000349 0.000000003 19 6 0.000000151 -0.000000162 -0.000000169 20 1 0.000000004 -0.000000074 -0.000000008 21 1 -0.000000111 0.000000043 0.000000128 22 1 -0.000000025 -0.000000040 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011367 RMS 0.000002414 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013723 RMS 0.000001576 Search for a saddle point. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.32495 0.00030 0.00078 0.00118 0.00506 Eigenvalues --- 0.01069 0.01135 0.01549 0.01803 0.02757 Eigenvalues --- 0.03262 0.04728 0.05092 0.05736 0.06007 Eigenvalues --- 0.06018 0.06050 0.06088 0.06618 0.08900 Eigenvalues --- 0.09060 0.10007 0.10327 0.11373 0.11416 Eigenvalues --- 0.12494 0.13481 0.13707 0.14030 0.14316 Eigenvalues --- 0.14351 0.14909 0.14966 0.16564 0.17421 Eigenvalues --- 0.18213 0.20564 0.21514 0.21917 0.25873 Eigenvalues --- 0.25895 0.26230 0.26257 0.26649 0.26927 Eigenvalues --- 0.27131 0.27651 0.27696 0.28844 0.36141 Eigenvalues --- 0.36361 0.39438 0.40017 0.48206 0.50526 Eigenvalues --- 0.51360 0.58238 0.74752 0.90928 0.91246 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 R1 1 0.42265 0.41676 -0.27292 0.27070 -0.24915 R6 A11 D13 A3 D4 1 -0.24895 -0.22142 -0.21224 -0.21125 -0.20307 RFO step: Lambda0=5.768480138D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025651 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69075 0.00000 0.00000 0.00000 0.00000 2.69075 R2 2.62306 0.00001 0.00000 0.00002 0.00002 2.62309 R3 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R4 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R5 2.80272 0.00000 0.00000 0.00000 0.00000 2.80271 R6 2.68886 0.00000 0.00000 0.00000 0.00000 2.68886 R7 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R8 2.80593 0.00000 0.00000 0.00001 0.00001 2.80594 R9 2.03562 0.00000 0.00000 0.00000 0.00000 2.03561 R10 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R11 2.59953 0.00000 0.00000 0.00000 0.00000 2.59953 R12 2.74981 0.00000 0.00000 0.00000 0.00000 2.74981 R13 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 R14 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 R15 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R16 2.28473 0.00000 0.00000 0.00000 0.00000 2.28473 R17 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R18 2.74568 0.00000 0.00000 0.00000 0.00000 2.74569 R19 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R20 2.06912 0.00000 0.00000 0.00000 0.00000 2.06911 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 A1 1.81195 0.00000 0.00000 -0.00001 -0.00001 1.81194 A2 2.19974 0.00000 0.00000 0.00000 0.00000 2.19974 A3 2.26547 0.00000 0.00000 0.00000 0.00000 2.26548 A4 2.09420 0.00000 0.00000 -0.00001 -0.00001 2.09419 A5 2.17566 0.00000 0.00000 0.00001 0.00001 2.17567 A6 1.96116 0.00000 0.00000 0.00000 0.00000 1.96117 A7 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A8 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A9 1.99303 0.00000 0.00000 0.00000 0.00000 1.99302 A10 1.80010 0.00000 0.00000 -0.00001 -0.00001 1.80009 A11 2.26867 0.00000 0.00000 0.00000 0.00000 2.26867 A12 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 A13 2.22300 0.00000 0.00000 -0.00001 -0.00001 2.22299 A14 1.92301 0.00000 0.00000 0.00001 0.00001 1.92302 A15 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A16 2.03450 0.00000 0.00000 -0.00001 -0.00001 2.03448 A17 1.87600 0.00000 0.00000 0.00002 0.00002 1.87601 A18 1.79418 0.00000 0.00000 -0.00001 -0.00001 1.79417 A19 1.93512 0.00000 0.00000 -0.00001 -0.00001 1.93511 A20 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A21 1.94200 0.00000 0.00000 0.00000 0.00000 1.94200 A22 1.95642 0.00000 0.00000 0.00001 0.00001 1.95643 A23 2.26717 0.00000 0.00000 0.00000 0.00000 2.26717 A24 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A25 2.13031 0.00000 0.00000 0.00000 0.00000 2.13031 A26 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 A27 1.89002 0.00000 0.00000 -0.00002 -0.00002 1.89000 A28 1.79366 0.00000 0.00000 0.00001 0.00001 1.79367 A29 1.92888 0.00000 0.00000 0.00001 0.00001 1.92889 A30 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A31 1.93625 0.00000 0.00000 0.00000 0.00000 1.93625 A32 1.95645 0.00000 0.00000 0.00000 0.00000 1.95644 D1 -2.38059 0.00000 0.00000 0.00000 0.00000 -2.38060 D2 1.12900 0.00000 0.00000 0.00000 0.00000 1.12900 D3 0.65247 0.00000 0.00000 0.00000 0.00000 0.65247 D4 -2.12112 0.00000 0.00000 0.00000 0.00000 -2.12112 D5 0.36578 0.00000 0.00000 -0.00001 -0.00001 0.36577 D6 -2.66610 0.00000 0.00000 -0.00001 -0.00001 -2.66611 D7 -2.66155 0.00000 0.00000 -0.00001 -0.00001 -2.66157 D8 0.58975 0.00000 0.00000 -0.00001 -0.00001 0.58974 D9 -2.82232 0.00000 0.00000 -0.00002 -0.00002 -2.82233 D10 0.37765 0.00000 0.00000 -0.00003 -0.00003 0.37763 D11 0.66294 0.00000 0.00000 -0.00001 -0.00001 0.66293 D12 -2.42027 0.00000 0.00000 -0.00002 -0.00002 -2.42029 D13 1.04936 0.00000 0.00000 0.00002 0.00002 1.04938 D14 -2.19686 0.00000 0.00000 0.00002 0.00002 -2.19685 D15 -2.48410 0.00000 0.00000 0.00001 0.00001 -2.48409 D16 0.55287 0.00000 0.00000 0.00000 0.00000 0.55287 D17 0.38502 0.00000 0.00000 0.00029 0.00029 0.38531 D18 -2.76069 0.00000 0.00000 0.00028 0.00028 -2.76041 D19 -3.11857 0.00000 0.00000 0.00028 0.00028 -3.11829 D20 0.01891 0.00000 0.00000 0.00027 0.00027 0.01917 D21 -3.02641 0.00000 0.00000 0.00012 0.00012 -3.02628 D22 0.17011 0.00000 0.00000 0.00011 0.00011 0.17022 D23 1.43544 0.00000 0.00000 -0.00036 -0.00036 1.43508 D24 -2.78438 0.00000 0.00000 -0.00036 -0.00036 -2.78474 D25 -0.69062 0.00000 0.00000 -0.00037 -0.00037 -0.69098 D26 -3.07779 0.00000 0.00000 0.00000 0.00000 -3.07778 D27 0.06008 0.00000 0.00000 -0.00001 -0.00001 0.06007 D28 1.35037 0.00000 0.00000 0.00021 0.00021 1.35059 D29 -2.86432 0.00000 0.00000 0.00021 0.00021 -2.86411 D30 -0.77381 0.00000 0.00000 0.00022 0.00022 -0.77359 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-5.597959D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3881 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0756 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4229 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4848 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0772 -DE/DX = 0.0 ! ! R10 R(9,10) 1.211 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3756 -DE/DX = 0.0 ! ! R12 R(11,12) 1.4551 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0967 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0944 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0952 -DE/DX = 0.0 ! ! R16 R(16,17) 1.209 -DE/DX = 0.0 ! ! R17 R(16,18) 1.3777 -DE/DX = 0.0 ! ! R18 R(18,19) 1.453 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0949 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0949 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,4) 103.8169 -DE/DX = 0.0 ! ! A2 A(2,1,5) 126.0355 -DE/DX = 0.0 ! ! A3 A(4,1,5) 129.8021 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.9888 -DE/DX = 0.0 ! ! A5 A(1,2,9) 124.6559 -DE/DX = 0.0 ! ! A6 A(6,2,9) 112.3665 -DE/DX = 0.0 ! ! A7 A(4,3,7) 122.2357 -DE/DX = 0.0 ! ! A8 A(4,3,16) 120.0344 -DE/DX = 0.0 ! ! A9 A(7,3,16) 114.1921 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.1382 -DE/DX = 0.0 ! ! A11 A(1,4,8) 129.985 -DE/DX = 0.0 ! ! A12 A(3,4,8) 126.5561 -DE/DX = 0.0 ! ! A13 A(2,9,10) 127.3684 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.1804 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.365 -DE/DX = 0.0 ! ! A16 A(9,11,12) 116.5681 -DE/DX = 0.0 ! ! A17 A(11,12,13) 107.4866 -DE/DX = 0.0 ! ! A18 A(11,12,14) 102.7989 -DE/DX = 0.0 ! ! A19 A(11,12,15) 110.8743 -DE/DX = 0.0 ! ! A20 A(13,12,14) 111.917 -DE/DX = 0.0 ! ! A21 A(13,12,15) 111.2682 -DE/DX = 0.0 ! ! A22 A(14,12,15) 112.0948 -DE/DX = 0.0 ! ! A23 A(3,16,17) 129.8991 -DE/DX = 0.0 ! ! A24 A(3,16,18) 108.0428 -DE/DX = 0.0 ! ! A25 A(17,16,18) 122.0577 -DE/DX = 0.0 ! ! A26 A(16,18,19) 116.9556 -DE/DX = 0.0 ! ! A27 A(18,19,20) 108.29 -DE/DX = 0.0 ! ! A28 A(18,19,21) 102.7693 -DE/DX = 0.0 ! ! A29 A(18,19,22) 110.5169 -DE/DX = 0.0 ! ! A30 A(20,19,21) 111.8827 -DE/DX = 0.0 ! ! A31 A(20,19,22) 110.9391 -DE/DX = 0.0 ! ! A32 A(21,19,22) 112.0961 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -136.398 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 64.6871 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 37.3838 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -121.5311 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 20.9577 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -152.7564 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -152.4957 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 33.7901 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -161.7068 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 21.638 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) 37.9837 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) -138.6714 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 60.1237 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) -125.871 -DE/DX = 0.0 ! ! D15 D(16,3,4,1) -142.3283 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) 31.677 -DE/DX = 0.0 ! ! D17 D(4,3,16,17) 22.06 -DE/DX = 0.0 ! ! D18 D(4,3,16,18) -158.1758 -DE/DX = 0.0 ! ! D19 D(7,3,16,17) -178.681 -DE/DX = 0.0 ! ! D20 D(7,3,16,18) 1.0832 -DE/DX = 0.0 ! ! D21 D(2,9,11,12) -173.4003 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 9.7467 -DE/DX = 0.0 ! ! D23 D(9,11,12,13) 82.2448 -DE/DX = 0.0 ! ! D24 D(9,11,12,14) -159.5332 -DE/DX = 0.0 ! ! D25 D(9,11,12,15) -39.5694 -DE/DX = 0.0 ! ! D26 D(3,16,18,19) -176.3442 -DE/DX = 0.0 ! ! D27 D(17,16,18,19) 3.4423 -DE/DX = 0.0 ! ! D28 D(16,18,19,20) 77.3707 -DE/DX = 0.0 ! ! D29 D(16,18,19,21) -164.1136 -DE/DX = 0.0 ! ! D30 D(16,18,19,22) -44.3361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673301 1.989467 0.169788 2 6 0 -1.507591 1.071884 -0.906331 3 6 0 0.409066 1.307883 -0.050147 4 6 0 -0.496351 1.865703 0.895183 5 1 0 -2.487505 2.681754 0.291383 6 1 0 -1.791185 1.363853 -1.923582 7 1 0 0.665604 1.818263 -0.985597 8 1 0 -0.307652 2.034049 1.942283 9 6 0 -1.398053 -0.399039 -0.751172 10 8 0 -0.961123 -1.192384 -1.555015 11 8 0 -1.944379 -0.791650 0.448702 12 6 0 -1.779307 -2.190964 0.812142 13 1 0 -0.781800 -2.301092 1.254534 14 1 0 -2.572720 -2.345024 1.550044 15 1 0 -1.899398 -2.838288 -0.063134 16 6 0 1.403705 0.293767 0.382282 17 8 0 1.395738 -0.439713 1.343370 18 8 0 2.431852 0.286422 -0.534659 19 6 0 3.480120 -0.700828 -0.340893 20 1 0 3.105624 -1.671225 -0.682654 21 1 0 4.286353 -0.326400 -0.980159 22 1 0 3.776246 -0.744540 0.712578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423886 0.000000 3 C 2.202085 2.112421 0.000000 4 C 1.388066 2.213189 1.422882 0.000000 5 H 1.075628 2.233032 3.224017 2.234996 0.000000 6 H 2.188033 1.095660 2.890328 3.142274 2.669793 7 H 2.614326 2.299161 1.096069 2.211272 3.509757 8 H 2.238018 3.237316 2.238477 1.077203 2.810116 9 C 2.574663 1.483134 2.582769 2.941532 3.430031 10 O 3.688674 2.417918 3.223877 3.946059 4.554994 11 O 2.808182 2.345135 3.193054 3.059028 3.519129 12 C 4.230823 3.697723 4.215975 4.255516 4.951375 13 H 4.514459 4.071004 4.018091 4.191992 5.354049 14 H 4.637011 4.340914 4.979497 4.740293 5.182662 15 H 4.838656 4.019196 4.745515 5.001444 5.562591 16 C 3.519733 3.277443 1.484834 2.518782 4.566427 17 O 4.086222 3.971826 2.443257 3.015927 5.092132 18 O 4.499877 4.034142 2.317282 3.621181 5.533537 19 C 5.835772 5.323485 3.681145 4.891553 6.888700 20 H 6.079922 5.371818 4.067748 5.289012 7.154038 21 H 6.496391 5.960741 4.309195 5.585381 7.520037 22 H 6.121028 5.817147 4.016477 5.010169 7.152026 6 7 8 9 10 6 H 0.000000 7 H 2.668729 0.000000 8 H 4.194633 3.092939 0.000000 9 C 2.153343 3.038102 3.789933 0.000000 10 O 2.712783 3.469074 4.802914 1.210978 0.000000 11 O 3.208955 3.959908 3.590854 1.375614 2.267656 12 C 4.485649 5.028256 4.614512 2.408381 2.696297 13 H 4.954907 4.907367 4.414891 2.832036 3.025716 14 H 5.141269 5.852280 4.945772 3.234547 3.683370 15 H 4.596843 5.395706 5.504091 2.583540 2.411445 16 C 4.082819 2.177148 2.896710 3.100733 3.399143 17 O 4.907372 3.325002 3.062635 3.491995 3.810767 18 O 4.574277 2.381074 4.085869 3.896782 3.839306 19 C 5.878305 3.831835 5.199967 4.904689 4.630374 20 H 5.893245 4.268723 5.680652 4.680412 4.186733 21 H 6.378360 4.208258 5.934414 5.689480 5.349429 22 H 6.510833 4.373540 5.090280 5.388442 5.271168 11 12 13 14 15 11 O 0.000000 12 C 1.455135 0.000000 13 H 2.068664 1.096749 0.000000 14 H 2.005178 1.094412 1.815668 0.000000 15 H 2.110148 1.095243 1.809379 1.816319 0.000000 16 C 3.520257 4.060817 3.502934 4.913130 4.573691 17 O 3.475726 3.664696 2.866059 4.406993 4.311535 18 O 4.613094 5.068054 4.497110 6.026295 5.361518 19 C 5.482417 5.586731 4.823919 6.551022 5.795265 20 H 5.249395 5.134890 4.388792 6.138610 5.176494 21 H 6.409378 6.594026 5.880428 7.584435 6.738993 22 H 5.726901 5.741622 4.846891 6.600929 6.099053 16 17 18 19 20 16 C 0.000000 17 O 1.209027 0.000000 18 O 1.377651 2.264464 0.000000 19 C 2.413234 2.692503 1.452953 0.000000 20 H 2.809237 2.923201 2.075633 1.094860 0.000000 21 H 3.248155 3.710429 2.003296 1.094929 1.814162 22 H 2.610771 2.481459 2.103777 1.095172 1.804204 21 22 21 H 0.000000 22 H 1.816703 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673301 1.989467 -0.169788 2 6 0 1.507591 1.071884 0.906331 3 6 0 -0.409066 1.307883 0.050147 4 6 0 0.496351 1.865703 -0.895183 5 1 0 2.487505 2.681754 -0.291383 6 1 0 1.791185 1.363853 1.923582 7 1 0 -0.665604 1.818263 0.985597 8 1 0 0.307652 2.034049 -1.942283 9 6 0 1.398053 -0.399039 0.751172 10 8 0 0.961123 -1.192384 1.555015 11 8 0 1.944379 -0.791650 -0.448702 12 6 0 1.779307 -2.190964 -0.812142 13 1 0 0.781800 -2.301092 -1.254534 14 1 0 2.572720 -2.345024 -1.550044 15 1 0 1.899398 -2.838288 0.063134 16 6 0 -1.403705 0.293767 -0.382282 17 8 0 -1.395738 -0.439713 -1.343370 18 8 0 -2.431852 0.286422 0.534659 19 6 0 -3.480120 -0.700828 0.340893 20 1 0 -3.105624 -1.671225 0.682654 21 1 0 -4.286353 -0.326400 0.980159 22 1 0 -3.776246 -0.744540 -0.712578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838436 0.7343000 0.6108510 1|1| IMPERIAL COLLEGE-CHWS-117|FTS|RPM6|ZDO|C8H10O4|AC4515|13-Feb-2018 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,-1.673301,1.989467,0.1 69788|C,-1.507591,1.071884,-0.906331|C,0.409066,1.307883,-0.050147|C,- 0.496351,1.865703,0.895183|H,-2.487505,2.681754,0.291383|H,-1.791185,1 .363853,-1.923582|H,0.665604,1.818263,-0.985597|H,-0.307652,2.034049,1 .942283|C,-1.398053,-0.399039,-0.751172|O,-0.961123,-1.192384,-1.55501 5|O,-1.944379,-0.79165,0.448702|C,-1.779307,-2.190964,0.812142|H,-0.78 18,-2.301092,1.254534|H,-2.57272,-2.345024,1.550044|H,-1.899398,-2.838 288,-0.063134|C,1.403705,0.293767,0.382282|O,1.395738,-0.439713,1.3433 7|O,2.431852,0.286422,-0.534659|C,3.48012,-0.700828,-0.340893|H,3.1056 24,-1.671225,-0.682654|H,4.286353,-0.3264,-0.980159|H,3.776246,-0.7445 4,0.712578||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1505847|RMSD=7.68 6e-009|RMSF=2.414e-006|Dipole=-0.0499785,0.7051979,0.1245384|Polar=0., 0.,0.,0.,0.,0.|PG=C01 [X(C8H10O4)]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 10:51:30 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year\Transition States\Further work\TS-BERNY-CORRECT-POPGF.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.673301,1.989467,0.169788 C,0,-1.507591,1.071884,-0.906331 C,0,0.409066,1.307883,-0.050147 C,0,-0.496351,1.865703,0.895183 H,0,-2.487505,2.681754,0.291383 H,0,-1.791185,1.363853,-1.923582 H,0,0.665604,1.818263,-0.985597 H,0,-0.307652,2.034049,1.942283 C,0,-1.398053,-0.399039,-0.751172 O,0,-0.961123,-1.192384,-1.555015 O,0,-1.944379,-0.79165,0.448702 C,0,-1.779307,-2.190964,0.812142 H,0,-0.7818,-2.301092,1.254534 H,0,-2.57272,-2.345024,1.550044 H,0,-1.899398,-2.838288,-0.063134 C,0,1.403705,0.293767,0.382282 O,0,1.395738,-0.439713,1.34337 O,0,2.431852,0.286422,-0.534659 C,0,3.48012,-0.700828,-0.340893 H,0,3.105624,-1.671225,-0.682654 H,0,4.286353,-0.3264,-0.980159 H,0,3.776246,-0.74454,0.712578 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3881 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0756 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0957 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4831 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4229 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0961 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4848 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0772 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.211 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3756 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.4551 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0967 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0944 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(16,17) 1.209 calculate D2E/DX2 analytically ! ! R17 R(16,18) 1.3777 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.453 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(19,21) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(19,22) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 103.8169 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 126.0355 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 129.8021 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.9888 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 124.6559 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 112.3665 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 122.2357 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 120.0344 calculate D2E/DX2 analytically ! ! A9 A(7,3,16) 114.1921 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 103.1382 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 129.985 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 126.5561 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 127.3684 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 110.1804 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.365 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 116.5681 calculate D2E/DX2 analytically ! ! A17 A(11,12,13) 107.4866 calculate D2E/DX2 analytically ! ! A18 A(11,12,14) 102.7989 calculate D2E/DX2 analytically ! ! A19 A(11,12,15) 110.8743 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 111.917 calculate D2E/DX2 analytically ! ! A21 A(13,12,15) 111.2682 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 112.0948 calculate D2E/DX2 analytically ! ! A23 A(3,16,17) 129.8991 calculate D2E/DX2 analytically ! ! A24 A(3,16,18) 108.0428 calculate D2E/DX2 analytically ! ! A25 A(17,16,18) 122.0577 calculate D2E/DX2 analytically ! ! A26 A(16,18,19) 116.9556 calculate D2E/DX2 analytically ! ! A27 A(18,19,20) 108.29 calculate D2E/DX2 analytically ! ! A28 A(18,19,21) 102.7693 calculate D2E/DX2 analytically ! ! A29 A(18,19,22) 110.5169 calculate D2E/DX2 analytically ! ! A30 A(20,19,21) 111.8827 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 110.9391 calculate D2E/DX2 analytically ! ! A32 A(21,19,22) 112.0961 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -136.398 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 64.6871 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 37.3838 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) -121.5311 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 20.9577 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -152.7564 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -152.4957 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 33.7901 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) -161.7068 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) 21.638 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,10) 37.9837 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,11) -138.6714 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 60.1237 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) -125.871 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,1) -142.3283 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) 31.677 calculate D2E/DX2 analytically ! ! D17 D(4,3,16,17) 22.06 calculate D2E/DX2 analytically ! ! D18 D(4,3,16,18) -158.1758 calculate D2E/DX2 analytically ! ! D19 D(7,3,16,17) -178.681 calculate D2E/DX2 analytically ! ! D20 D(7,3,16,18) 1.0832 calculate D2E/DX2 analytically ! ! D21 D(2,9,11,12) -173.4003 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 9.7467 calculate D2E/DX2 analytically ! ! D23 D(9,11,12,13) 82.2448 calculate D2E/DX2 analytically ! ! D24 D(9,11,12,14) -159.5332 calculate D2E/DX2 analytically ! ! D25 D(9,11,12,15) -39.5694 calculate D2E/DX2 analytically ! ! D26 D(3,16,18,19) -176.3442 calculate D2E/DX2 analytically ! ! D27 D(17,16,18,19) 3.4423 calculate D2E/DX2 analytically ! ! D28 D(16,18,19,20) 77.3707 calculate D2E/DX2 analytically ! ! D29 D(16,18,19,21) -164.1136 calculate D2E/DX2 analytically ! ! D30 D(16,18,19,22) -44.3361 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673301 1.989467 0.169788 2 6 0 -1.507591 1.071884 -0.906331 3 6 0 0.409066 1.307883 -0.050147 4 6 0 -0.496351 1.865703 0.895183 5 1 0 -2.487505 2.681754 0.291383 6 1 0 -1.791185 1.363853 -1.923582 7 1 0 0.665604 1.818263 -0.985597 8 1 0 -0.307652 2.034049 1.942283 9 6 0 -1.398053 -0.399039 -0.751172 10 8 0 -0.961123 -1.192384 -1.555015 11 8 0 -1.944379 -0.791650 0.448702 12 6 0 -1.779307 -2.190964 0.812142 13 1 0 -0.781800 -2.301092 1.254534 14 1 0 -2.572720 -2.345024 1.550044 15 1 0 -1.899398 -2.838288 -0.063134 16 6 0 1.403705 0.293767 0.382282 17 8 0 1.395738 -0.439713 1.343370 18 8 0 2.431852 0.286422 -0.534659 19 6 0 3.480120 -0.700828 -0.340893 20 1 0 3.105624 -1.671225 -0.682654 21 1 0 4.286353 -0.326400 -0.980159 22 1 0 3.776246 -0.744540 0.712578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423886 0.000000 3 C 2.202085 2.112421 0.000000 4 C 1.388066 2.213189 1.422882 0.000000 5 H 1.075628 2.233032 3.224017 2.234996 0.000000 6 H 2.188033 1.095660 2.890328 3.142274 2.669793 7 H 2.614326 2.299161 1.096069 2.211272 3.509757 8 H 2.238018 3.237316 2.238477 1.077203 2.810116 9 C 2.574663 1.483134 2.582769 2.941532 3.430031 10 O 3.688674 2.417918 3.223877 3.946059 4.554994 11 O 2.808182 2.345135 3.193054 3.059028 3.519129 12 C 4.230823 3.697723 4.215975 4.255516 4.951375 13 H 4.514459 4.071004 4.018091 4.191992 5.354049 14 H 4.637011 4.340914 4.979497 4.740293 5.182662 15 H 4.838656 4.019196 4.745515 5.001444 5.562591 16 C 3.519733 3.277443 1.484834 2.518782 4.566427 17 O 4.086222 3.971826 2.443257 3.015927 5.092132 18 O 4.499877 4.034142 2.317282 3.621181 5.533537 19 C 5.835772 5.323485 3.681145 4.891553 6.888700 20 H 6.079922 5.371818 4.067748 5.289012 7.154038 21 H 6.496391 5.960741 4.309195 5.585381 7.520037 22 H 6.121028 5.817147 4.016477 5.010169 7.152026 6 7 8 9 10 6 H 0.000000 7 H 2.668729 0.000000 8 H 4.194633 3.092939 0.000000 9 C 2.153343 3.038102 3.789933 0.000000 10 O 2.712783 3.469074 4.802914 1.210978 0.000000 11 O 3.208955 3.959908 3.590854 1.375614 2.267656 12 C 4.485649 5.028256 4.614512 2.408381 2.696297 13 H 4.954907 4.907367 4.414891 2.832036 3.025716 14 H 5.141269 5.852280 4.945772 3.234547 3.683370 15 H 4.596843 5.395706 5.504091 2.583540 2.411445 16 C 4.082819 2.177148 2.896710 3.100733 3.399143 17 O 4.907372 3.325002 3.062635 3.491995 3.810767 18 O 4.574277 2.381074 4.085869 3.896782 3.839306 19 C 5.878305 3.831835 5.199967 4.904689 4.630374 20 H 5.893245 4.268723 5.680652 4.680412 4.186733 21 H 6.378360 4.208258 5.934414 5.689480 5.349429 22 H 6.510833 4.373540 5.090280 5.388442 5.271168 11 12 13 14 15 11 O 0.000000 12 C 1.455135 0.000000 13 H 2.068664 1.096749 0.000000 14 H 2.005178 1.094412 1.815668 0.000000 15 H 2.110148 1.095243 1.809379 1.816319 0.000000 16 C 3.520257 4.060817 3.502934 4.913130 4.573691 17 O 3.475726 3.664696 2.866059 4.406993 4.311535 18 O 4.613094 5.068054 4.497110 6.026295 5.361518 19 C 5.482417 5.586731 4.823919 6.551022 5.795265 20 H 5.249395 5.134890 4.388792 6.138610 5.176494 21 H 6.409378 6.594026 5.880428 7.584435 6.738993 22 H 5.726901 5.741622 4.846891 6.600929 6.099053 16 17 18 19 20 16 C 0.000000 17 O 1.209027 0.000000 18 O 1.377651 2.264464 0.000000 19 C 2.413234 2.692503 1.452953 0.000000 20 H 2.809237 2.923201 2.075633 1.094860 0.000000 21 H 3.248155 3.710429 2.003296 1.094929 1.814162 22 H 2.610771 2.481459 2.103777 1.095172 1.804204 21 22 21 H 0.000000 22 H 1.816703 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673301 1.989467 -0.169788 2 6 0 1.507591 1.071884 0.906331 3 6 0 -0.409066 1.307883 0.050147 4 6 0 0.496351 1.865703 -0.895183 5 1 0 2.487505 2.681754 -0.291383 6 1 0 1.791185 1.363853 1.923582 7 1 0 -0.665604 1.818263 0.985597 8 1 0 0.307652 2.034049 -1.942283 9 6 0 1.398053 -0.399039 0.751172 10 8 0 0.961123 -1.192384 1.555015 11 8 0 1.944379 -0.791650 -0.448702 12 6 0 1.779307 -2.190964 -0.812142 13 1 0 0.781800 -2.301092 -1.254534 14 1 0 2.572720 -2.345024 -1.550044 15 1 0 1.899398 -2.838288 0.063134 16 6 0 -1.403705 0.293767 -0.382282 17 8 0 -1.395738 -0.439713 -1.343370 18 8 0 -2.431852 0.286422 0.534659 19 6 0 -3.480120 -0.700828 0.340893 20 1 0 -3.105624 -1.671225 0.682654 21 1 0 -4.286353 -0.326400 0.980159 22 1 0 -3.776246 -0.744540 -0.712578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838436 0.7343000 0.6108510 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.162080146274 3.759548419789 -0.320852988626 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 2.848933841238 2.025567807231 1.712717207769 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 -0.773023034080 2.471540841111 0.094763928410 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 0.937967002829 3.525668082185 -1.691650876791 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 H5 Shell 5 S 6 bf 17 - 17 4.700702562292 5.067781443655 -0.550634237754 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 H6 Shell 6 S 6 bf 18 - 18 3.384848766569 2.577309322183 3.635043006173 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 H7 Shell 7 S 6 bf 19 - 19 -1.257809714925 3.436019205418 1.862508239418 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 20 - 20 0.581377532303 3.843795874063 -3.670383110535 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 C9 Shell 9 SP 6 bf 21 - 24 2.641937360650 -0.754073850692 1.419509190716 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 O10 Shell 10 SP 6 bf 25 - 28 1.816259505088 -2.253278730747 2.938552314554 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 O11 Shell 11 SP 6 bf 29 - 32 3.674343970824 -1.496000990962 -0.847924063254 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 C12 Shell 12 SP 6 bf 33 - 36 3.362403422594 -4.140321263093 -1.534726128990 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 H13 Shell 13 S 6 bf 37 - 37 1.477388402455 -4.348433253604 -2.370725852369 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 4.861736738534 -4.431452287430 -2.929158821898 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 3.589342673490 -5.363586314533 0.119305801698 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 C16 Shell 16 SP 6 bf 40 - 43 -2.652618110374 0.555139103849 -0.722408453507 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 O17 Shell 17 SP 6 bf 44 - 47 -2.637562492454 -0.830937218255 -2.538601563110 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 O18 Shell 18 SP 6 bf 48 - 51 -4.595534363021 0.541258827361 1.010358916507 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 C19 Shell 19 SP 6 bf 52 - 55 -6.576473568315 -1.324373540031 0.644194242642 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 H20 Shell 20 S 6 bf 56 - 56 -5.868778465782 -3.158158023500 1.290028935543 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 H21 Shell 21 S 6 bf 57 - 57 -8.100033224300 -0.616807350211 1.852231908707 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 H22 Shell 22 S 6 bf 58 - 58 -7.136070599022 -1.406977317313 -1.346577436295 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.8336743922 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= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "H:\3rd year\Transition States\Further work\TS-BERNY-CORRECT-POPGF.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=912245. 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) = -0.150584718084 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -V/T= 0.9962 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.20D-01 Max=3.57D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=4.35D-02 Max=3.22D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=1.10D-02 Max=1.20D-01 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=2.15D-03 Max=2.60D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=4.68D-04 Max=5.31D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=9.48D-05 Max=6.41D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 69 RMS=1.75D-05 Max=1.11D-04 NDo= 69 LinEq1: Iter= 7 NonCon= 60 RMS=3.17D-06 Max=4.68D-05 NDo= 69 LinEq1: Iter= 8 NonCon= 34 RMS=7.86D-07 Max=7.69D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 5 RMS=1.35D-07 Max=1.09D-06 NDo= 69 LinEq1: Iter= 10 NonCon= 3 RMS=2.01D-08 Max=1.14D-07 NDo= 69 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.60D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 87.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18423 -1.17956 -1.13066 -1.12291 -1.11286 Alpha occ. eigenvalues -- -0.99157 -0.96272 -0.90415 -0.87440 -0.79649 Alpha occ. eigenvalues -- -0.75817 -0.70558 -0.66478 -0.64270 -0.63545 Alpha occ. eigenvalues -- -0.61610 -0.60976 -0.60112 -0.58028 -0.55331 Alpha occ. eigenvalues -- -0.53451 -0.52678 -0.52484 -0.51034 -0.50775 Alpha occ. eigenvalues -- -0.48060 -0.47695 -0.42412 -0.41774 -0.41268 Alpha occ. eigenvalues -- -0.40874 -0.38529 -0.37914 Alpha virt. eigenvalues -- -0.05385 -0.00356 0.03171 0.03832 0.04516 Alpha virt. eigenvalues -- 0.05070 0.10542 0.10890 0.12432 0.12931 Alpha virt. eigenvalues -- 0.13172 0.14280 0.15947 0.16828 0.17533 Alpha virt. eigenvalues -- 0.18559 0.18735 0.19211 0.19379 0.19808 Alpha virt. eigenvalues -- 0.19881 0.19914 0.20419 0.20811 0.21371 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18423 -1.17956 -1.13066 -1.12291 -1.11286 1 1 C 1S 0.04746 0.03236 0.33949 0.07786 -0.28399 2 1PX -0.02378 -0.01138 -0.11008 -0.02360 0.10258 3 1PY -0.02228 -0.02039 -0.07944 -0.01969 0.04975 4 1PZ 0.00505 0.00987 0.02088 0.00973 -0.01712 5 2 C 1S 0.08731 0.11402 0.28258 0.07327 -0.24233 6 1PX -0.01656 -0.01279 -0.02012 -0.00610 0.04147 7 1PY -0.04255 -0.08433 0.03925 0.00723 -0.05233 8 1PZ -0.01373 0.00176 -0.12924 -0.03159 0.05557 9 3 C 1S 0.13393 -0.00203 0.25129 0.10224 -0.25842 10 1PX -0.02593 0.04412 0.11584 -0.02078 -0.08029 11 1PY -0.05972 0.02179 0.03837 -0.00057 -0.03239 12 1PZ -0.04212 0.02499 -0.04611 0.02506 0.02724 13 4 C 1S 0.07466 0.01814 0.32957 0.06234 -0.29348 14 1PX -0.01666 0.01410 0.04242 0.01070 -0.02644 15 1PY -0.02791 -0.00209 -0.04076 -0.00462 0.02877 16 1PZ 0.02465 0.01609 0.12125 0.03397 -0.10933 17 5 H 1S 0.00923 0.00648 0.09475 0.02177 -0.08055 18 6 H 1S 0.02910 0.04397 0.07443 0.01986 -0.08666 19 7 H 1S 0.03899 0.00869 0.09176 0.06022 -0.10645 20 8 H 1S 0.02566 -0.00018 0.09191 0.01261 -0.08215 21 9 C 1S 0.24471 0.45039 0.08889 0.03020 -0.00232 22 1PX -0.03887 -0.06879 0.10808 0.03705 0.10738 23 1PY -0.08185 -0.18792 0.14272 0.03628 -0.11319 24 1PZ 0.04794 0.12061 -0.24786 -0.08274 -0.21811 25 10 O 1S 0.27531 0.56599 -0.33260 -0.10382 -0.15885 26 1PX 0.05386 0.11152 -0.02787 -0.00765 0.00179 27 1PY 0.09567 0.18620 -0.06352 -0.02076 -0.07906 28 1PZ -0.10603 -0.20598 0.03688 0.00921 -0.00850 29 11 O 1S 0.13073 0.22932 0.42515 0.16075 0.61415 30 1PX -0.04124 -0.06936 -0.05786 -0.01954 -0.05987 31 1PY -0.01482 -0.03830 0.01007 -0.00457 -0.13555 32 1PZ 0.06745 0.12301 0.08208 0.02902 0.06413 33 12 C 1S 0.04642 0.08647 0.09097 0.03884 0.24151 34 1PX -0.00572 -0.00761 0.00272 0.00235 0.01109 35 1PY 0.02846 0.05168 0.07953 0.03149 0.14192 36 1PZ 0.02309 0.04450 0.02607 0.01110 0.05114 37 13 H 1S 0.02066 0.03286 0.03304 0.01223 0.08689 38 14 H 1S 0.01112 0.02105 0.02946 0.01295 0.08593 39 15 H 1S 0.02501 0.04782 0.02866 0.01304 0.08968 40 16 C 1S 0.44903 -0.21955 0.00063 0.08823 -0.04990 41 1PX -0.03446 0.03976 0.11549 -0.17624 -0.04375 42 1PY 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1S -0.00413 0.00333 0.03042 -0.00971 -0.00558 2 1PX -0.04737 -0.05333 -0.05264 0.13023 -0.27921 3 1PY 0.03713 0.02409 0.02652 0.30768 0.12334 4 1PZ 0.05553 -0.04277 -0.19218 -0.05971 -0.17874 5 2 C 1S -0.03966 -0.05101 -0.00704 -0.06187 -0.01251 6 1PX 0.05311 0.06790 -0.00685 -0.04786 -0.05371 7 1PY 0.07853 0.04035 -0.23537 -0.12659 0.11558 8 1PZ 0.04144 0.09737 0.01785 0.22035 0.37062 9 3 C 1S -0.04160 0.01773 0.01635 0.02315 -0.04910 10 1PX 0.03814 0.06294 -0.04311 0.25937 -0.03969 11 1PY 0.20577 -0.03588 -0.06862 0.08675 -0.15581 12 1PZ -0.08386 -0.11190 -0.04716 -0.31895 -0.05590 13 4 C 1S 0.00830 0.01659 -0.02576 0.01343 0.01144 14 1PX -0.08154 0.00954 0.14655 -0.23077 0.25932 15 1PY 0.04278 -0.04799 -0.02358 -0.07360 0.05819 16 1PZ 0.15434 0.15589 0.13147 0.32124 0.18864 17 5 H 1S -0.01711 -0.01306 0.01644 0.22717 -0.08976 18 6 H 1S 0.03062 0.05999 -0.03797 0.08261 0.26606 19 7 H 1S -0.00928 -0.08247 -0.04389 -0.19325 -0.10310 20 8 H 1S -0.08836 -0.11200 -0.13182 -0.20993 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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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842206 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844584 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844891 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.390794 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.501323 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.426814 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 19 C 4.177967 0.000000 0.000000 0.000000 20 H 0.000000 0.849922 0.000000 0.000000 21 H 0.000000 0.000000 0.843342 0.000000 22 H 0.000000 0.000000 0.000000 0.847546 Mulliken charges: 1 1 C -0.127471 2 C -0.198220 3 C -0.246059 4 C -0.075597 5 H 0.169654 6 H 0.177478 7 H 0.198819 8 H 0.173416 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C -0.181856 13 H 0.157794 14 H 0.155416 15 H 0.155109 16 C 0.609206 17 O -0.501323 18 O -0.426814 19 C -0.177967 20 H 0.150078 21 H 0.156658 22 H 0.152454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042182 2 C -0.020742 3 C -0.047240 4 C 0.097819 9 C 0.612733 10 O -0.515941 11 O -0.417566 12 C 0.286463 16 C 0.609206 17 O -0.501323 18 O -0.426814 19 C 0.281223 APT charges: 1 1 C -0.260937 2 C -0.273831 3 C -0.390043 4 C -0.163921 5 H 0.214065 6 H 0.200783 7 H 0.151824 8 H 0.197900 9 C 1.331087 10 O -0.791161 11 O -0.733787 12 C -0.110233 13 H 0.136363 14 H 0.152981 15 H 0.154852 16 C 1.489159 17 O -0.793993 18 O -0.846496 19 C -0.108054 20 H 0.133846 21 H 0.156839 22 H 0.152816 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046872 2 C -0.073049 3 C -0.238219 4 C 0.033978 9 C 1.331087 10 O -0.791161 11 O -0.733787 12 C 0.333963 16 C 1.489159 17 O -0.793993 18 O -0.846496 19 C 0.335447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1270 Y= 1.7924 Z= -0.3165 Tot= 1.8246 N-N= 4.288336743922D+02 E-N=-7.731043170860D+02 KE=-3.963160573640D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184234 -0.987908 2 O -1.179561 -0.978810 3 O -1.130657 -1.018656 4 O -1.122915 -0.923397 5 O -1.112857 -0.993049 6 O -0.991569 -0.935098 7 O -0.962720 -0.910516 8 O -0.904153 -0.892160 9 O -0.874400 -0.852926 10 O -0.796488 -0.739755 11 O -0.758175 -0.684751 12 O -0.705582 -0.653713 13 O -0.664778 -0.573317 14 O -0.642696 -0.568748 15 O -0.635447 -0.542675 16 O -0.616099 -0.488782 17 O -0.609764 -0.522774 18 O -0.601121 -0.519200 19 O -0.580284 -0.511704 20 O -0.553309 -0.501638 21 O -0.534511 -0.481986 22 O -0.526780 -0.464736 23 O -0.524840 -0.463241 24 O -0.510341 -0.467789 25 O -0.507753 -0.461873 26 O -0.480603 -0.397623 27 O -0.476947 -0.401948 28 O -0.424121 -0.305353 29 O -0.417738 -0.285616 30 O -0.412682 -0.286087 31 O -0.408736 -0.264693 32 O -0.385293 -0.361749 33 O -0.379143 -0.373532 34 V -0.053854 -0.304621 35 V -0.003563 -0.281434 36 V 0.031712 -0.218132 37 V 0.038322 -0.215244 38 V 0.045164 -0.195841 39 V 0.050703 -0.199433 40 V 0.105424 -0.184256 41 V 0.108898 -0.185988 42 V 0.124323 -0.121470 43 V 0.129311 -0.112398 44 V 0.131719 -0.180810 45 V 0.142796 -0.183117 46 V 0.159472 -0.108533 47 V 0.168284 -0.138036 48 V 0.175332 -0.189176 49 V 0.185588 -0.258357 50 V 0.187348 -0.233112 51 V 0.192107 -0.248025 52 V 0.193795 -0.230804 53 V 0.198084 -0.244756 54 V 0.198808 -0.235670 55 V 0.199139 -0.249844 56 V 0.204190 -0.249944 57 V 0.208109 -0.264336 58 V 0.213708 -0.275574 Total kinetic energy from orbitals=-3.963160573640D+01 Exact polarizability: 102.079 11.742 75.504 -1.246 -4.148 84.229 Approx polarizability: 69.714 11.969 54.095 -4.398 -1.833 74.016 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 --- -691.5326 -1.3559 -1.1716 -0.6905 0.0696 0.0927 Low frequencies --- 0.6967 21.4521 35.1881 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 216.4643031 105.9865172 101.5175065 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 -- -691.5326 21.4521 35.1881 Red. masses -- 3.1410 6.5047 4.1105 Frc consts -- 0.8850 0.0018 0.0030 IR Inten -- 25.1215 5.0721 1.7761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.13 0.03 -0.03 -0.02 -0.04 -0.03 -0.02 2 6 0.32 0.01 0.03 -0.04 -0.01 -0.01 -0.02 -0.04 -0.03 3 6 -0.14 0.06 -0.16 0.00 0.06 -0.07 -0.03 -0.02 0.02 4 6 -0.07 -0.10 0.02 0.05 0.01 -0.05 -0.05 -0.02 0.00 5 1 -0.21 0.27 0.17 0.06 -0.06 -0.01 -0.04 -0.02 -0.02 6 1 0.59 -0.10 -0.02 -0.06 0.00 -0.01 0.00 -0.05 -0.03 7 1 0.26 -0.33 0.17 0.00 0.07 -0.07 0.00 -0.03 0.03 8 1 0.14 -0.28 -0.06 0.08 0.00 -0.06 -0.07 -0.01 0.01 9 6 -0.02 0.03 0.01 -0.07 -0.01 0.02 0.02 -0.04 -0.04 10 8 -0.01 0.01 0.00 -0.12 0.02 0.01 -0.03 -0.06 -0.09 11 8 -0.01 0.01 0.00 -0.02 -0.05 0.05 0.16 -0.01 0.01 12 6 0.00 0.01 0.00 0.08 -0.08 0.13 0.36 -0.05 0.05 13 1 0.00 0.00 0.00 0.13 -0.15 0.04 0.40 -0.21 0.02 14 1 0.00 0.01 0.01 0.16 -0.09 0.21 0.41 0.04 0.08 15 1 0.00 0.01 0.00 0.02 -0.02 0.18 0.43 0.00 0.08 16 6 -0.07 0.04 -0.05 -0.04 0.10 -0.09 -0.08 0.02 0.03 17 8 -0.01 -0.02 -0.01 -0.19 0.31 -0.24 -0.11 0.02 0.03 18 8 -0.02 -0.01 0.00 0.14 -0.14 0.11 -0.08 0.07 0.03 19 6 -0.01 -0.01 0.01 0.17 -0.17 0.13 -0.14 0.14 0.02 20 1 0.00 -0.01 0.00 0.28 -0.20 -0.07 -0.18 0.10 -0.06 21 1 -0.01 -0.01 0.00 0.25 -0.31 0.31 -0.09 0.15 0.07 22 1 -0.01 -0.01 0.00 0.00 -0.03 0.17 -0.18 0.22 0.03 4 5 6 A A A Frequencies -- 45.0066 69.3488 84.0099 Red. masses -- 1.0553 5.7848 1.0782 Frc consts -- 0.0013 0.0164 0.0045 IR Inten -- 0.3078 1.1054 0.3813 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.05 0.04 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.01 0.01 0.00 5 1 0.00 0.00 -0.01 -0.04 0.02 -0.02 0.01 0.00 0.02 6 1 0.01 0.01 0.00 -0.01 0.04 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 -0.09 0.06 0.00 0.01 -0.01 8 1 -0.01 -0.01 0.00 -0.08 0.00 0.03 0.02 0.01 0.00 9 6 0.01 0.01 0.01 0.11 -0.01 0.05 -0.02 0.00 -0.01 10 8 0.02 0.01 0.02 0.39 -0.02 0.19 -0.04 0.00 -0.02 11 8 -0.01 0.00 0.00 -0.13 -0.01 -0.06 0.00 0.00 0.00 12 6 -0.02 0.00 0.01 0.00 -0.06 0.08 0.00 -0.01 0.02 13 1 -0.02 0.01 0.01 -0.09 -0.26 0.34 -0.20 -0.18 0.53 14 1 -0.02 -0.01 0.00 -0.16 0.01 -0.11 -0.35 0.16 -0.40 15 1 -0.02 0.00 0.01 0.32 0.02 0.10 0.57 -0.01 -0.06 16 6 0.00 -0.01 0.01 -0.04 0.00 -0.03 0.01 0.01 0.00 17 8 0.01 -0.02 0.01 -0.12 0.14 -0.13 0.02 -0.01 0.01 18 8 0.00 0.00 0.00 -0.01 -0.07 0.01 0.00 0.01 -0.01 19 6 -0.01 0.01 -0.04 -0.12 0.07 -0.14 0.02 -0.01 0.01 20 1 0.13 -0.12 -0.58 -0.30 0.04 -0.04 0.05 -0.01 0.00 21 1 0.20 -0.28 0.40 -0.18 0.20 -0.29 0.02 -0.03 0.02 22 1 -0.37 0.46 0.05 0.05 0.07 -0.19 0.00 -0.02 0.01 7 8 9 A A A Frequencies -- 101.1743 128.7443 164.9305 Red. masses -- 4.0891 4.2441 4.5530 Frc consts -- 0.0247 0.0414 0.0730 IR Inten -- 0.8330 4.1965 1.7667 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.09 0.01 -0.03 -0.08 0.04 -0.14 -0.12 2 6 -0.12 0.00 0.12 0.06 0.05 -0.01 0.02 -0.02 -0.02 3 6 0.01 -0.04 -0.15 0.04 -0.09 0.04 -0.03 0.06 0.05 4 6 0.14 -0.15 -0.09 -0.01 -0.11 -0.03 -0.02 -0.10 -0.03 5 1 0.02 -0.05 0.16 0.00 -0.03 -0.17 0.09 -0.23 -0.25 6 1 -0.28 0.03 0.15 0.07 0.11 -0.03 0.06 0.07 -0.05 7 1 -0.08 0.08 -0.23 0.04 -0.05 0.02 0.04 0.12 0.03 8 1 0.30 -0.27 -0.13 -0.07 -0.17 -0.03 -0.06 -0.18 -0.04 9 6 -0.02 0.00 0.09 0.05 0.04 0.04 0.06 -0.03 0.07 10 8 0.07 -0.08 0.05 -0.11 0.07 -0.02 0.07 -0.03 0.07 11 8 -0.02 0.12 0.04 0.20 0.02 0.11 0.15 -0.01 0.10 12 6 0.03 0.16 -0.12 -0.10 0.11 -0.06 -0.03 0.07 -0.09 13 1 0.01 0.17 -0.08 -0.20 0.32 0.09 -0.08 0.23 -0.03 14 1 -0.01 0.29 -0.18 -0.26 0.09 -0.23 -0.11 0.09 -0.18 15 1 0.10 0.06 -0.20 -0.05 -0.03 -0.17 -0.02 -0.07 -0.20 16 6 -0.02 -0.04 -0.10 0.02 -0.08 0.05 -0.10 0.13 0.06 17 8 -0.11 -0.08 -0.06 -0.07 0.05 -0.05 -0.03 0.13 0.05 18 8 0.04 0.05 -0.02 0.09 -0.18 0.13 -0.21 0.13 -0.07 19 6 -0.01 0.07 0.15 -0.12 0.09 -0.10 0.06 -0.18 -0.05 20 1 0.01 0.08 0.15 -0.40 -0.02 -0.11 0.34 -0.07 -0.04 21 1 0.08 0.12 0.24 -0.13 0.23 -0.20 -0.04 -0.40 -0.06 22 1 -0.14 0.03 0.19 0.03 0.22 -0.15 0.08 -0.27 -0.06 10 11 12 A A A Frequencies -- 180.1043 250.6449 271.7165 Red. masses -- 4.3005 3.6829 6.5216 Frc consts -- 0.0822 0.1363 0.2837 IR Inten -- 5.5858 1.1948 16.8746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 0.09 -0.01 -0.07 -0.11 -0.11 -0.01 0.01 2 6 -0.02 -0.01 -0.01 0.08 -0.03 -0.06 -0.13 -0.07 -0.08 3 6 -0.01 -0.08 -0.02 0.00 -0.06 0.09 -0.18 0.30 -0.19 4 6 -0.06 0.14 0.06 -0.12 0.06 0.06 -0.07 0.18 -0.12 5 1 -0.12 0.19 0.19 0.04 -0.16 -0.24 -0.09 0.01 0.15 6 1 -0.09 -0.03 0.02 0.24 0.02 -0.12 -0.04 -0.09 -0.08 7 1 -0.05 -0.20 0.04 0.02 -0.20 0.17 -0.10 0.29 -0.16 8 1 -0.08 0.31 0.09 -0.27 0.21 0.11 0.06 0.20 -0.13 9 6 0.12 -0.01 -0.02 -0.05 -0.04 0.08 -0.07 -0.11 0.04 10 8 0.07 0.01 -0.02 -0.07 0.04 0.15 0.08 -0.09 0.13 11 8 0.25 -0.11 0.07 -0.09 -0.01 0.07 0.09 -0.13 0.12 12 6 -0.14 -0.06 0.04 0.09 0.05 -0.13 0.02 -0.05 -0.14 13 1 -0.21 0.20 0.13 0.11 -0.02 -0.17 0.00 0.08 -0.13 14 1 -0.25 -0.24 -0.05 0.11 0.27 -0.16 -0.01 0.08 -0.20 15 1 -0.22 -0.12 0.01 0.17 -0.07 -0.23 0.03 -0.22 -0.27 16 6 -0.02 -0.04 -0.12 0.04 -0.05 -0.06 -0.03 0.12 -0.03 17 8 -0.06 -0.03 -0.12 0.13 0.03 -0.12 0.12 -0.04 0.09 18 8 -0.02 0.07 -0.11 0.02 0.00 -0.10 0.13 -0.10 0.14 19 6 -0.01 0.02 0.15 -0.04 0.05 0.13 0.01 0.07 -0.05 20 1 0.08 0.06 0.17 -0.06 0.05 0.16 -0.17 -0.01 -0.09 21 1 0.09 0.04 0.26 0.08 0.15 0.24 -0.01 0.14 -0.12 22 1 -0.19 -0.08 0.21 -0.22 -0.01 0.19 0.12 0.19 -0.09 13 14 15 A A A Frequencies -- 291.7981 349.0457 387.8602 Red. masses -- 4.9859 3.8117 4.1765 Frc consts -- 0.2501 0.2736 0.3702 IR Inten -- 21.7504 12.7681 1.0809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 -0.03 -0.05 0.14 0.12 0.21 -0.05 0.00 2 6 -0.07 0.02 0.05 -0.07 0.03 0.00 0.05 -0.01 0.02 3 6 -0.10 0.10 0.05 0.04 -0.03 0.03 0.00 0.08 -0.10 4 6 -0.05 -0.15 -0.03 0.06 -0.17 -0.04 0.18 0.15 0.05 5 1 -0.06 -0.09 -0.10 -0.21 0.34 0.27 0.37 -0.24 -0.03 6 1 -0.05 0.03 0.03 -0.22 -0.07 0.08 -0.05 -0.01 0.05 7 1 -0.09 0.19 -0.01 -0.02 0.14 -0.08 0.00 0.09 -0.11 8 1 -0.01 -0.41 -0.08 0.17 -0.46 -0.10 0.22 0.38 0.07 9 6 0.01 0.03 -0.02 0.02 0.00 -0.08 0.03 0.03 -0.03 10 8 0.06 -0.13 -0.15 -0.02 0.20 0.08 0.00 0.09 0.01 11 8 0.05 0.07 -0.04 0.00 -0.14 -0.04 0.01 0.00 -0.04 12 6 -0.07 0.02 0.15 0.05 -0.12 -0.16 0.01 0.00 -0.01 13 1 -0.09 0.05 0.18 0.06 -0.12 -0.17 0.00 -0.01 0.00 14 1 -0.09 -0.18 0.17 0.05 0.02 -0.18 0.00 -0.02 -0.01 15 1 -0.13 0.13 0.25 0.09 -0.19 -0.23 0.01 0.02 0.01 16 6 0.00 0.03 0.01 0.00 0.00 0.07 -0.08 0.03 -0.01 17 8 0.30 0.14 -0.07 0.10 0.10 -0.01 0.01 -0.02 0.03 18 8 -0.01 -0.07 -0.04 -0.06 0.00 0.00 -0.13 -0.17 -0.03 19 6 -0.12 0.03 0.13 -0.06 -0.02 0.04 -0.24 -0.11 0.07 20 1 -0.20 0.01 0.15 -0.04 -0.01 0.04 -0.31 -0.12 0.11 21 1 0.01 0.17 0.23 -0.03 -0.01 0.06 -0.12 0.03 0.15 22 1 -0.27 0.02 0.18 -0.09 -0.03 0.05 -0.34 -0.12 0.11 16 17 18 A A A Frequencies -- 479.7625 574.3844 606.8599 Red. masses -- 5.2969 4.3535 6.0150 Frc consts -- 0.7183 0.8462 1.3052 IR Inten -- 5.7127 8.2442 5.3028 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.23 0.03 0.04 0.11 -0.05 -0.13 -0.11 0.01 2 6 -0.08 -0.02 0.16 0.05 0.20 0.08 0.03 -0.02 0.15 3 6 -0.21 0.11 0.11 -0.06 0.15 0.11 -0.02 -0.07 -0.15 4 6 -0.06 -0.08 0.17 0.01 -0.01 0.06 -0.04 0.05 -0.11 5 1 0.23 -0.52 -0.23 0.10 0.00 -0.30 -0.14 -0.07 0.05 6 1 -0.16 -0.07 0.18 0.02 0.33 0.04 -0.32 0.31 0.15 7 1 -0.26 0.02 0.12 -0.26 0.32 -0.06 0.08 -0.08 -0.11 8 1 -0.05 -0.15 0.15 0.00 -0.32 0.00 -0.07 0.48 -0.03 9 6 0.04 0.05 -0.12 0.12 0.11 0.13 0.47 -0.04 0.20 10 8 0.01 0.23 0.03 0.01 -0.10 -0.14 -0.14 0.04 -0.05 11 8 0.07 -0.01 -0.12 -0.10 -0.13 0.10 -0.09 0.00 -0.08 12 6 0.01 -0.05 -0.03 0.01 -0.13 -0.08 0.01 -0.04 -0.03 13 1 -0.01 -0.04 0.00 0.05 -0.13 -0.16 0.02 -0.10 -0.04 14 1 -0.02 -0.14 -0.04 0.08 0.17 -0.08 0.03 -0.01 -0.01 15 1 0.00 0.02 0.02 0.04 -0.28 -0.21 0.01 -0.01 -0.01 16 6 -0.04 0.04 -0.12 0.07 0.00 -0.03 -0.08 -0.01 0.01 17 8 -0.04 -0.10 -0.02 -0.10 -0.05 0.01 0.10 0.04 -0.02 18 8 0.11 0.02 0.00 0.03 -0.04 -0.09 -0.03 0.04 0.10 19 6 0.11 0.07 -0.03 -0.01 -0.01 0.00 0.01 0.01 0.00 20 1 0.08 0.05 -0.04 -0.05 -0.01 0.04 0.05 0.01 -0.04 21 1 0.08 0.06 -0.05 0.07 0.09 0.05 -0.08 -0.11 -0.06 22 1 0.13 0.08 -0.04 -0.10 -0.05 0.03 0.11 0.06 -0.04 19 20 21 A A A Frequencies -- 640.5620 667.1914 732.2571 Red. masses -- 4.0068 5.0256 4.0515 Frc consts -- 0.9686 1.3181 1.2799 IR Inten -- 32.6991 4.6867 11.3355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.04 0.05 0.11 -0.04 -0.15 -0.15 0.04 2 6 0.04 -0.14 -0.05 -0.03 -0.04 -0.15 -0.01 0.04 0.19 3 6 0.01 0.18 0.08 0.08 -0.02 0.14 0.18 -0.03 0.00 4 6 -0.02 0.01 -0.06 0.01 -0.10 0.06 -0.06 0.02 -0.17 5 1 -0.17 0.12 0.22 -0.15 0.36 0.12 -0.15 -0.13 0.04 6 1 0.29 -0.19 -0.09 -0.37 0.08 -0.08 0.11 0.01 0.16 7 1 -0.15 0.49 -0.15 0.16 -0.27 0.29 0.47 -0.29 0.23 8 1 0.05 -0.22 -0.11 -0.11 -0.30 0.05 -0.17 0.33 -0.08 9 6 0.14 -0.13 0.03 0.13 -0.10 0.06 -0.09 0.09 -0.05 10 8 -0.08 0.03 0.08 -0.07 -0.03 0.04 0.05 0.04 -0.04 11 8 0.02 0.07 -0.09 -0.02 0.04 -0.03 0.01 -0.03 0.03 12 6 0.00 0.06 0.03 0.00 0.05 0.02 0.00 -0.05 -0.02 13 1 -0.03 0.05 0.09 -0.01 0.03 0.05 0.01 -0.04 -0.04 14 1 -0.04 -0.14 0.04 -0.01 -0.03 0.03 0.02 0.05 -0.02 15 1 -0.03 0.17 0.12 -0.02 0.08 0.06 0.01 -0.08 -0.05 16 6 0.19 -0.05 0.08 -0.16 0.34 -0.24 0.06 0.17 -0.01 17 8 -0.14 0.01 0.03 0.01 -0.09 0.09 -0.05 0.02 0.12 18 8 0.03 -0.05 -0.16 0.07 -0.09 -0.02 0.05 -0.08 -0.12 19 6 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 20 1 -0.08 -0.01 0.07 -0.07 -0.02 0.02 -0.10 -0.03 0.07 21 1 0.13 0.16 0.10 0.06 0.11 0.04 0.16 0.21 0.10 22 1 -0.18 -0.09 0.05 -0.07 -0.04 0.02 -0.19 -0.10 0.05 22 23 24 A A A Frequencies -- 825.7858 866.8749 890.5579 Red. masses -- 1.5677 1.3514 2.0051 Frc consts -- 0.6299 0.5984 0.9369 IR Inten -- 17.6924 62.9168 17.6059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.03 0.04 -0.08 -0.03 0.01 -0.09 0.01 2 6 0.05 0.00 0.05 0.04 -0.03 -0.02 -0.10 -0.06 -0.05 3 6 0.06 -0.07 0.05 -0.03 0.00 0.04 0.06 0.00 0.04 4 6 0.02 -0.01 -0.03 0.03 -0.07 0.01 -0.02 0.09 0.00 5 1 0.10 -0.21 -0.22 -0.35 0.44 0.34 -0.01 0.00 0.39 6 1 0.52 -0.13 -0.04 -0.10 0.02 0.00 0.54 -0.21 -0.16 7 1 -0.34 0.52 -0.39 -0.18 0.32 -0.19 0.00 -0.05 0.05 8 1 -0.03 0.13 0.01 -0.22 0.51 0.15 0.19 -0.45 -0.13 9 6 -0.02 -0.01 0.00 -0.01 0.03 -0.03 0.08 0.05 -0.02 10 8 0.00 -0.01 0.02 0.02 0.02 -0.04 0.03 0.06 -0.08 11 8 0.01 0.00 -0.02 -0.02 -0.02 0.04 -0.06 -0.03 0.08 12 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.04 0.04 13 1 0.00 -0.01 0.01 0.01 0.02 -0.02 0.02 0.04 -0.04 14 1 -0.01 -0.05 0.00 0.03 0.15 0.02 0.06 0.31 0.04 15 1 0.00 0.02 0.02 0.01 -0.05 -0.04 0.01 -0.12 -0.09 16 6 -0.07 0.07 -0.08 -0.01 0.00 -0.01 -0.02 0.00 -0.04 17 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 18 8 0.00 0.00 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 19 6 -0.01 0.00 0.01 0.01 0.01 0.00 -0.03 -0.01 0.01 20 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.02 21 1 -0.05 -0.06 -0.02 0.01 0.01 0.00 -0.10 -0.11 -0.04 22 1 0.03 0.01 -0.01 0.01 0.00 0.00 0.05 0.02 -0.02 25 26 27 A A A Frequencies -- 923.1362 947.6042 974.8328 Red. masses -- 2.3758 1.7004 2.6879 Frc consts -- 1.1929 0.8996 1.5050 IR Inten -- 13.3919 10.8471 32.2414 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 -0.08 0.03 0.03 0.01 -0.05 0.05 0.03 2 6 -0.01 0.10 0.09 -0.16 0.06 -0.03 0.04 -0.03 0.01 3 6 0.07 0.02 0.05 -0.05 0.03 -0.01 0.04 0.18 0.10 4 6 -0.03 0.10 -0.01 0.06 -0.11 0.00 0.05 -0.09 -0.09 5 1 -0.35 0.47 0.32 0.05 0.02 0.09 0.06 -0.11 -0.14 6 1 0.12 0.24 0.00 0.71 -0.03 -0.22 -0.19 -0.09 0.09 7 1 -0.06 0.06 -0.01 0.15 -0.23 0.19 0.28 -0.16 0.32 8 1 -0.01 -0.30 -0.08 -0.09 0.45 0.13 -0.20 0.31 0.02 9 6 -0.07 0.01 0.06 0.03 0.01 0.06 0.00 -0.02 -0.03 10 8 -0.02 -0.04 0.06 -0.02 -0.01 0.01 0.00 0.00 0.00 11 8 0.06 0.05 -0.08 0.01 0.03 -0.03 -0.01 -0.01 0.01 12 6 0.01 -0.09 -0.07 0.01 -0.05 -0.03 0.00 0.03 0.02 13 1 -0.03 -0.09 0.03 -0.01 -0.01 0.02 0.01 0.01 -0.01 14 1 -0.07 -0.39 -0.06 -0.03 -0.16 -0.04 0.01 0.08 0.02 15 1 -0.01 0.12 0.09 -0.01 0.03 0.02 0.01 -0.01 -0.01 16 6 0.01 -0.01 -0.05 0.00 -0.01 0.02 0.10 -0.02 -0.08 17 8 0.01 -0.04 -0.05 0.00 0.01 0.01 -0.01 -0.07 -0.09 18 8 -0.01 0.03 0.05 0.00 -0.01 -0.01 0.00 0.07 0.08 19 6 -0.05 -0.02 0.02 0.02 0.01 0.00 -0.14 -0.06 0.05 20 1 0.02 -0.01 -0.04 0.00 0.00 0.01 0.04 -0.04 -0.09 21 1 -0.16 -0.18 -0.06 0.04 0.04 0.01 -0.40 -0.43 -0.13 22 1 0.07 0.03 -0.02 -0.01 0.00 0.00 0.19 0.09 -0.06 28 29 30 A A A Frequencies -- 1062.8196 1067.0156 1084.9018 Red. masses -- 1.2855 1.2646 1.6589 Frc consts -- 0.8555 0.8483 1.1504 IR Inten -- 5.4525 5.6895 21.8193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.03 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 -0.07 3 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.02 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 5 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.40 -0.38 0.63 6 1 -0.03 -0.06 0.02 0.00 -0.01 0.01 -0.16 0.21 -0.07 7 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.05 0.08 0.02 8 1 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.27 -0.05 -0.01 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.08 0.05 10 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 11 8 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.06 0.04 12 6 0.12 -0.06 0.04 0.00 0.00 0.00 0.00 -0.08 -0.06 13 1 -0.09 0.74 0.16 0.00 0.03 0.01 -0.03 -0.07 0.03 14 1 -0.22 -0.24 -0.23 -0.01 0.00 -0.01 -0.02 -0.22 -0.03 15 1 -0.25 -0.36 -0.18 -0.01 -0.02 -0.01 0.00 0.12 0.09 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 18 8 0.01 0.00 0.00 -0.05 0.03 -0.02 -0.04 -0.03 0.00 19 6 -0.01 0.00 0.00 0.08 -0.08 0.07 0.05 0.04 0.00 20 1 0.02 0.01 0.00 -0.64 -0.38 -0.16 0.01 0.02 0.01 21 1 -0.01 -0.02 0.00 0.06 0.30 -0.14 0.04 0.04 0.01 22 1 0.00 -0.01 0.00 0.24 0.48 -0.04 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1095.8893 1109.4050 1113.9165 Red. masses -- 5.9422 1.9325 1.7402 Frc consts -- 4.2046 1.4014 1.2722 IR Inten -- 4.7842 64.9645 73.0401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 -0.04 -0.03 0.01 0.04 0.03 -0.01 2 6 -0.01 -0.06 -0.12 0.01 -0.05 -0.06 0.00 0.01 0.04 3 6 -0.07 -0.14 -0.14 0.00 0.00 0.05 0.00 0.01 -0.04 4 6 -0.06 -0.05 0.13 0.00 -0.01 0.01 0.01 0.01 -0.01 5 1 0.16 -0.21 0.20 -0.21 0.11 -0.33 0.05 0.02 0.02 6 1 -0.04 0.24 -0.18 -0.07 -0.02 -0.04 0.02 -0.26 0.10 7 1 -0.38 0.02 -0.26 0.02 0.00 0.05 0.03 0.01 -0.03 8 1 -0.05 -0.03 0.13 0.77 0.22 -0.08 -0.57 -0.18 0.06 9 6 0.00 0.07 0.05 0.01 0.01 -0.01 0.02 -0.06 -0.04 10 8 0.01 0.02 -0.03 0.01 0.01 -0.01 -0.01 -0.01 0.03 11 8 0.00 0.09 0.06 0.01 0.15 0.06 0.04 0.13 -0.01 12 6 -0.02 -0.11 -0.07 -0.04 -0.16 -0.04 -0.07 -0.14 0.05 13 1 -0.02 -0.15 0.00 -0.01 -0.11 -0.06 0.05 -0.06 -0.18 14 1 0.02 -0.13 0.01 0.05 0.11 0.02 0.09 0.51 0.05 15 1 0.03 0.11 0.09 0.03 -0.06 0.00 0.05 -0.36 -0.18 16 6 0.17 0.11 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 17 8 -0.01 0.07 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.24 0.19 -0.02 -0.03 -0.05 -0.02 0.00 0.01 0.02 19 6 -0.27 -0.25 0.00 0.03 0.05 0.04 0.00 -0.01 -0.02 20 1 -0.14 -0.16 -0.06 0.06 0.02 -0.06 -0.02 0.00 0.04 21 1 -0.17 -0.11 -0.04 -0.13 -0.14 -0.06 0.08 0.07 0.04 22 1 0.05 0.06 -0.08 0.15 0.09 -0.01 -0.09 -0.05 0.01 34 35 36 A A A Frequencies -- 1121.9852 1131.5731 1184.0877 Red. masses -- 1.7800 1.4243 2.7664 Frc consts -- 1.3202 1.0745 2.2853 IR Inten -- 80.2018 15.3895 300.5862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.01 0.01 -0.02 -0.02 0.01 2 6 0.01 -0.02 -0.01 0.02 0.01 -0.02 0.00 -0.01 -0.02 3 6 0.02 0.05 0.05 -0.01 0.00 0.04 -0.01 -0.02 -0.05 4 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 5 1 -0.12 0.08 -0.18 0.10 -0.13 0.23 -0.03 -0.01 -0.04 6 1 -0.04 -0.13 0.04 0.02 0.58 -0.19 0.02 0.13 -0.06 7 1 0.13 0.05 0.07 -0.01 0.00 0.04 -0.64 -0.40 0.01 8 1 0.22 0.09 -0.03 0.38 0.13 -0.04 -0.09 -0.04 0.02 9 6 0.01 0.01 0.00 -0.04 0.01 0.02 0.00 -0.01 -0.01 10 8 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.01 0.01 -0.01 11 8 -0.01 0.02 0.04 0.04 -0.02 -0.10 -0.01 0.00 0.02 12 6 0.01 -0.02 -0.04 -0.02 0.01 0.09 0.00 0.00 -0.01 13 1 -0.03 -0.03 0.05 0.07 0.06 -0.15 -0.02 0.00 0.04 14 1 -0.01 -0.14 0.00 0.01 0.35 -0.01 0.01 -0.03 0.01 15 1 0.00 0.13 0.09 0.01 -0.35 -0.22 -0.02 0.02 0.01 16 6 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.26 0.09 -0.11 17 8 0.01 -0.03 -0.05 0.00 -0.01 -0.01 -0.01 0.01 0.01 18 8 0.02 0.09 0.09 0.01 0.02 0.02 -0.16 -0.03 0.12 19 6 0.00 -0.10 -0.12 -0.01 -0.03 -0.02 0.07 0.04 -0.05 20 1 -0.18 -0.03 0.20 -0.04 -0.01 0.04 -0.20 0.02 0.22 21 1 0.42 0.43 0.19 0.08 0.08 0.04 0.08 -0.05 0.09 22 1 -0.46 -0.23 0.06 -0.09 -0.04 0.01 -0.33 -0.13 0.10 37 38 39 A A A Frequencies -- 1219.3763 1237.6549 1238.2657 Red. masses -- 1.6279 1.0974 1.0568 Frc consts -- 1.4261 0.9904 0.9547 IR Inten -- 82.2797 48.6908 29.6818 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.12 0.04 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.05 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.24 -0.13 0.52 -0.01 0.00 -0.01 -0.01 0.00 -0.01 6 1 -0.05 -0.44 0.21 0.04 0.20 -0.06 0.00 0.02 -0.01 7 1 -0.28 -0.19 0.07 0.03 0.01 0.00 -0.04 -0.03 0.00 8 1 0.40 0.18 -0.10 -0.03 -0.02 0.01 -0.01 0.00 0.00 9 6 0.03 -0.08 -0.06 0.00 -0.04 -0.04 0.00 0.00 0.00 10 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 -0.05 0.01 -0.05 0.00 0.00 0.00 13 1 -0.05 0.01 0.09 -0.20 0.26 0.32 -0.01 0.01 0.02 14 1 0.06 0.04 0.05 0.44 -0.20 0.52 0.02 -0.01 0.03 15 1 -0.03 0.04 0.03 0.41 -0.15 -0.20 0.02 -0.01 -0.01 16 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.04 20 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.36 0.07 -0.11 21 1 0.01 0.02 0.00 0.02 -0.01 0.03 -0.29 0.31 -0.57 22 1 0.00 0.01 0.00 0.04 -0.02 -0.01 -0.51 0.22 0.16 40 41 42 A A A Frequencies -- 1241.2181 1245.4607 1252.2542 Red. masses -- 1.2312 1.0764 1.5037 Frc consts -- 1.1176 0.9837 1.3893 IR Inten -- 24.3108 28.3551 69.4272 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 2 6 0.00 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.01 0.05 3 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 4 6 -0.02 -0.01 0.00 0.03 0.01 -0.02 0.04 0.01 -0.01 5 1 0.01 -0.01 0.02 -0.03 0.02 -0.04 -0.02 0.01 -0.01 6 1 -0.08 -0.38 0.12 0.02 0.08 -0.03 0.11 0.47 -0.14 7 1 -0.04 0.00 -0.01 -0.23 -0.16 0.04 -0.14 -0.14 0.04 8 1 0.05 0.04 -0.01 -0.04 -0.02 -0.01 -0.06 -0.05 0.00 9 6 -0.01 0.07 0.08 0.00 -0.01 -0.01 0.02 -0.11 -0.12 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 8 0.01 -0.01 -0.04 0.00 0.00 0.01 -0.03 0.01 0.07 12 6 -0.05 0.00 0.05 0.00 0.00 0.00 -0.02 -0.03 0.03 13 1 0.18 0.25 -0.49 0.02 0.02 -0.05 0.15 0.26 -0.42 14 1 -0.09 -0.30 0.02 -0.03 0.00 -0.03 -0.20 -0.06 -0.18 15 1 0.61 -0.03 -0.10 0.02 0.04 0.03 0.31 0.33 0.23 16 6 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.04 -0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.02 19 6 0.00 0.00 0.00 -0.03 0.02 0.05 0.00 -0.01 -0.01 20 1 -0.01 -0.01 -0.01 0.12 -0.17 -0.64 0.01 0.06 0.17 21 1 0.00 0.00 0.00 0.10 0.35 -0.03 0.00 -0.06 0.02 22 1 -0.01 -0.02 0.01 0.19 -0.52 -0.02 0.01 0.17 -0.02 43 44 45 A A A Frequencies -- 1261.0685 1334.0500 1335.1073 Red. masses -- 1.5334 1.1993 1.2028 Frc consts -- 1.4367 1.2576 1.2632 IR Inten -- 222.5216 64.3037 65.3112 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.02 0.06 0.01 0.00 0.01 0.01 0.00 0.00 0.01 3 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 -0.08 -0.02 0.07 0.00 0.00 0.01 0.01 0.01 -0.01 5 1 0.10 -0.08 0.14 0.01 -0.01 0.02 0.00 0.01 0.00 6 1 0.01 0.08 -0.02 0.01 0.06 -0.02 0.02 0.06 -0.02 7 1 0.69 0.48 -0.11 0.05 0.03 -0.01 -0.03 -0.03 0.01 8 1 0.10 0.02 0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 9 6 0.02 -0.06 -0.05 0.01 -0.04 -0.03 0.01 -0.03 -0.03 10 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 11 8 -0.01 0.00 0.03 -0.01 0.04 0.04 -0.01 0.03 0.03 12 6 0.00 0.00 0.01 0.00 0.06 0.02 0.00 0.05 0.02 13 1 0.03 0.08 -0.10 0.11 -0.41 -0.09 0.08 -0.33 -0.07 14 1 -0.05 0.00 -0.05 -0.15 -0.42 -0.03 -0.12 -0.33 -0.02 15 1 0.07 0.12 0.09 -0.04 -0.35 -0.28 -0.03 -0.28 -0.22 16 6 0.10 0.04 -0.04 0.03 0.01 -0.01 -0.04 -0.02 0.01 17 8 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 18 8 -0.05 0.00 0.04 -0.04 -0.02 0.01 0.05 0.02 -0.02 19 6 0.01 0.02 0.01 -0.04 -0.03 0.00 0.05 0.04 0.00 20 1 -0.06 -0.09 -0.21 0.32 0.13 0.06 -0.40 -0.16 -0.08 21 1 -0.03 0.05 -0.06 0.18 0.29 0.11 -0.23 -0.36 -0.13 22 1 -0.09 -0.25 0.05 0.26 0.24 -0.10 -0.32 -0.30 0.12 46 47 48 A A A Frequencies -- 1418.9979 1474.7643 1517.5484 Red. masses -- 6.7119 7.3092 6.4800 Frc consts -- 7.9627 9.3663 8.7924 IR Inten -- 14.1360 41.2894 39.3153 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.19 0.31 0.03 0.19 -0.25 0.41 0.12 0.18 2 6 -0.01 0.32 -0.25 -0.04 -0.26 0.22 -0.05 -0.16 0.10 3 6 0.30 0.14 -0.07 0.32 0.22 -0.21 -0.11 -0.09 0.11 4 6 -0.25 -0.09 0.04 -0.26 -0.18 0.22 -0.33 -0.01 -0.32 5 1 0.06 -0.23 -0.13 0.17 0.05 0.25 0.26 0.22 -0.28 6 1 -0.23 -0.05 -0.07 0.10 0.13 0.04 0.10 0.30 -0.04 7 1 -0.49 -0.03 -0.19 -0.33 -0.17 -0.16 -0.13 0.10 -0.01 8 1 -0.08 0.23 0.08 0.26 0.22 0.16 0.06 0.23 -0.35 9 6 0.05 -0.08 -0.04 -0.02 0.04 0.01 0.00 0.00 0.02 10 8 -0.02 -0.03 0.02 0.02 0.03 -0.02 0.01 0.03 -0.02 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.09 -0.04 0.04 -0.06 -0.04 0.02 0.04 0.02 -0.03 17 8 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 18 8 0.00 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.01 19 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 22 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1793.5443 1808.5832 2667.6329 Red. masses -- 12.6831 11.6899 1.0917 Frc consts -- 24.0380 22.5288 4.5772 IR Inten -- 548.1957 297.5347 58.2075 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.08 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.01 -0.04 -0.06 -0.04 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.07 0.06 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 7 1 0.05 0.06 -0.01 -0.27 -0.13 0.05 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.02 0.01 -0.03 0.00 0.00 0.00 9 6 0.27 0.56 -0.50 0.06 0.14 -0.09 0.00 0.00 0.00 10 8 -0.19 -0.34 0.35 -0.04 -0.07 0.07 0.00 0.00 0.00 11 8 -0.02 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.02 -0.01 0.00 0.01 0.00 -0.06 0.03 -0.06 13 1 0.03 -0.04 -0.04 -0.01 -0.03 -0.02 0.66 0.11 0.28 14 1 -0.03 -0.12 -0.02 0.00 -0.03 0.00 0.00 0.01 -0.06 15 1 0.04 -0.06 -0.04 0.01 -0.01 -0.01 0.05 -0.42 0.53 16 6 0.01 -0.10 -0.15 0.05 0.48 0.59 0.00 0.00 0.00 17 8 0.00 0.07 0.09 0.00 -0.30 -0.39 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 0.01 -0.02 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.05 -0.01 0.02 0.00 0.00 0.00 21 1 0.01 0.02 0.00 -0.07 -0.08 -0.03 0.01 0.00 0.00 22 1 0.02 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 -0.01 52 53 54 A A A Frequencies -- 2672.4354 2685.7367 2688.3171 Red. masses -- 1.0910 1.0909 1.0917 Frc consts -- 4.5909 4.6364 4.6483 IR Inten -- 59.9323 71.4913 57.1296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.06 -0.02 0.05 -0.01 0.00 0.00 13 1 -0.01 0.00 -0.01 0.39 0.05 0.22 0.03 0.00 0.02 14 1 -0.01 0.00 0.01 0.51 -0.13 -0.48 0.04 -0.01 -0.04 15 1 0.00 0.00 0.00 -0.09 0.32 -0.40 -0.01 0.02 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.03 -0.04 0.07 0.00 0.00 0.00 0.05 -0.05 -0.05 20 1 -0.21 0.60 -0.18 0.01 -0.02 0.01 -0.15 0.44 -0.19 21 1 0.04 -0.03 0.02 0.04 -0.02 -0.03 -0.57 0.23 0.43 22 1 -0.21 -0.06 -0.71 -0.01 0.00 -0.04 0.15 -0.01 0.38 55 56 57 A A A Frequencies -- 2707.1773 2716.2354 2752.6863 Red. masses -- 1.0706 1.0697 1.0231 Frc consts -- 4.6229 4.6500 4.5674 IR Inten -- 112.3039 181.7615 24.6284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.01 0.03 -0.02 -0.02 -0.06 0.00 0.00 0.00 3 6 0.02 -0.03 -0.06 0.01 -0.01 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 -0.05 -0.05 0.01 -0.02 -0.02 0.00 6 1 -0.11 -0.12 -0.40 0.22 0.25 0.83 0.00 0.00 0.01 7 1 -0.21 0.42 0.76 -0.10 0.20 0.37 0.00 0.01 0.01 8 1 -0.02 0.02 -0.11 0.00 0.00 -0.01 0.00 0.00 0.03 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 13 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.47 -0.06 -0.20 14 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.49 -0.11 -0.46 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.30 0.41 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 21 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.02 22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.03 58 59 60 A A A Frequencies -- 2755.7031 2763.0256 2772.9546 Red. masses -- 1.0224 1.0764 1.0843 Frc consts -- 4.5744 4.8416 4.9123 IR Inten -- 36.7105 108.6557 163.5190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.06 -0.05 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 -0.07 0.01 -0.01 0.04 5 1 0.02 0.01 0.00 0.36 0.30 -0.06 0.66 0.56 -0.10 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.06 7 1 0.00 0.00 -0.01 -0.03 0.05 0.09 0.01 -0.01 -0.01 8 1 -0.01 0.01 -0.03 0.15 -0.14 0.85 -0.08 0.08 -0.45 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 14 1 -0.02 0.01 0.02 -0.01 0.00 0.01 0.02 0.00 -0.02 15 1 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.19 0.50 -0.17 0.00 0.01 0.00 0.01 -0.02 0.01 21 1 0.48 -0.21 -0.37 0.01 0.00 -0.01 -0.02 0.01 0.01 22 1 0.14 0.02 0.50 0.00 0.00 0.01 -0.01 0.00 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1405.732972457.771042954.47041 X 0.99974 0.01673 -0.01560 Y -0.01617 0.99922 0.03590 Z 0.01619 -0.03564 0.99923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06161 0.03524 0.02932 Rotational constants (GHZ): 1.28384 0.73430 0.61085 1 imaginary frequencies ignored. Zero-point vibrational energy 406982.9 (Joules/Mol) 97.27124 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.86 50.63 64.75 99.78 120.87 (Kelvin) 145.57 185.23 237.30 259.13 360.62 390.94 419.83 502.20 558.04 690.27 826.41 873.13 921.62 959.94 1053.55 1188.12 1247.24 1281.31 1328.19 1363.39 1402.57 1529.16 1535.20 1560.93 1576.74 1596.18 1602.68 1614.28 1628.08 1703.64 1754.41 1780.71 1781.59 1785.83 1791.94 1801.71 1814.39 1919.40 1920.92 2041.62 2121.85 2183.41 2580.51 2602.14 3838.12 3845.03 3864.17 3867.88 3895.02 3908.05 3960.50 3964.84 3975.37 3989.66 Zero-point correction= 0.155012 (Hartree/Particle) Thermal correction to Energy= 0.168311 Thermal correction to Enthalpy= 0.169255 Thermal correction to Gibbs Free Energy= 0.112455 Sum of electronic and zero-point Energies= 0.004427 Sum of electronic and thermal Energies= 0.017726 Sum of electronic and thermal Enthalpies= 0.018670 Sum of electronic and thermal Free Energies= -0.038129 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.616 44.999 119.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 30.702 Vibrational 103.839 39.038 47.542 Vibration 1 0.593 1.985 6.495 Vibration 2 0.594 1.982 5.513 Vibration 3 0.595 1.979 5.026 Vibration 4 0.598 1.969 4.172 Vibration 5 0.601 1.960 3.795 Vibration 6 0.604 1.948 3.432 Vibration 7 0.611 1.925 2.965 Vibration 8 0.623 1.886 2.492 Vibration 9 0.629 1.867 2.327 Vibration 10 0.663 1.762 1.726 Vibration 11 0.675 1.725 1.585 Vibration 12 0.687 1.689 1.464 Vibration 13 0.726 1.577 1.170 Vibration 14 0.756 1.496 1.008 Vibration 15 0.836 1.295 0.711 Vibration 16 0.931 1.087 0.496 Vibration 17 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.188044D-51 -51.725740 -119.102919 Total V=0 0.375398D+20 19.574492 45.071933 Vib (Bot) 0.188626D-65 -65.724399 -151.336022 Vib (Bot) 1 0.965559D+01 0.984779 2.267537 Vib (Bot) 2 0.588199D+01 0.769524 1.771895 Vib (Bot) 3 0.459528D+01 0.662312 1.525031 Vib (Bot) 4 0.297425D+01 0.473378 1.089994 Vib (Bot) 5 0.244986D+01 0.389142 0.896031 Vib (Bot) 6 0.202799D+01 0.307067 0.707047 Vib (Bot) 7 0.158399D+01 0.199752 0.459945 Vib (Bot) 8 0.122388D+01 0.087738 0.202024 Vib (Bot) 9 0.111515D+01 0.047334 0.108990 Vib (Bot) 10 0.778440D+00 -0.108775 -0.250463 Vib (Bot) 11 0.710638D+00 -0.148352 -0.341593 Vib (Bot) 12 0.654718D+00 -0.183946 -0.423551 Vib (Bot) 13 0.528910D+00 -0.276618 -0.636937 Vib (Bot) 14 0.463583D+00 -0.333872 -0.768769 Vib (Bot) 15 0.348674D+00 -0.457580 -1.053618 Vib (Bot) 16 0.266787D+00 -0.573835 -1.321305 Vib (Bot) 17 0.244316D+00 -0.612049 -1.409295 Vib (V=0) 0.376559D+06 5.575833 12.838829 Vib (V=0) 1 0.101685D+02 1.007258 2.319297 Vib (V=0) 2 0.640320D+01 0.806397 1.856798 Vib (V=0) 3 0.512241D+01 0.709474 1.633624 Vib (V=0) 4 0.351599D+01 0.546048 1.257321 Vib (V=0) 5 0.300036D+01 0.477174 1.098734 Vib (V=0) 6 0.258872D+01 0.413086 0.951165 Vib (V=0) 7 0.216103D+01 0.334660 0.770584 Vib (V=0) 8 0.182207D+01 0.260566 0.599975 Vib (V=0) 9 0.172211D+01 0.236062 0.543553 Vib (V=0) 10 0.142519D+01 0.153872 0.354302 Vib (V=0) 11 0.136891D+01 0.136375 0.314015 Vib (V=0) 12 0.132381D+01 0.121824 0.280510 Vib (V=0) 13 0.122784D+01 0.089140 0.205254 Vib (V=0) 14 0.118184D+01 0.072560 0.167075 Vib (V=0) 15 0.110957D+01 0.045154 0.103971 Vib (V=0) 16 0.106672D+01 0.028052 0.064592 Vib (V=0) 17 0.105650D+01 0.023869 0.054960 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.114369D+07 6.058308 13.949771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011367 0.000001443 -0.000007366 2 6 0.000001643 -0.000001736 0.000001160 3 6 -0.000000822 -0.000000257 -0.000000356 4 6 0.000011213 -0.000000232 0.000007270 5 1 -0.000000590 -0.000000184 -0.000000212 6 1 -0.000000549 0.000000445 -0.000000217 7 1 -0.000000284 -0.000000571 0.000000033 8 1 0.000000636 -0.000000225 -0.000000074 9 6 -0.000000321 0.000002009 0.000000178 10 8 0.000000186 -0.000000733 -0.000000987 11 8 -0.000000952 0.000000152 -0.000000156 12 6 0.000000824 -0.000000192 0.000000037 13 1 -0.000000073 0.000000052 -0.000000173 14 1 0.000000011 0.000000177 0.000000156 15 1 -0.000000191 -0.000000130 0.000000000 16 6 0.000001084 -0.000000046 0.000001110 17 8 -0.000000073 -0.000000090 -0.000000484 18 8 -0.000000397 0.000000350 0.000000003 19 6 0.000000151 -0.000000162 -0.000000169 20 1 0.000000004 -0.000000074 -0.000000008 21 1 -0.000000111 0.000000043 0.000000128 22 1 -0.000000025 -0.000000040 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011367 RMS 0.000002414 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013724 RMS 0.000001576 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 --- -0.32495 0.00030 0.00078 0.00118 0.00506 Eigenvalues --- 0.01069 0.01135 0.01549 0.01803 0.02757 Eigenvalues --- 0.03262 0.04728 0.05092 0.05736 0.06007 Eigenvalues --- 0.06018 0.06050 0.06088 0.06618 0.08900 Eigenvalues --- 0.09060 0.10007 0.10327 0.11373 0.11416 Eigenvalues --- 0.12494 0.13481 0.13707 0.14030 0.14316 Eigenvalues --- 0.14351 0.14909 0.14966 0.16564 0.17421 Eigenvalues --- 0.18213 0.20564 0.21514 0.21917 0.25873 Eigenvalues --- 0.25895 0.26230 0.26257 0.26649 0.26927 Eigenvalues --- 0.27131 0.27651 0.27696 0.28844 0.36141 Eigenvalues --- 0.36361 0.39438 0.40017 0.48206 0.50526 Eigenvalues --- 0.51360 0.58238 0.74752 0.90928 0.91246 Eigenvectors required to have negative eigenvalues: A10 A1 D2 R2 R1 1 0.42265 0.41676 -0.27292 0.27070 -0.24915 R6 A11 D13 A3 D4 1 -0.24895 -0.22142 -0.21224 -0.21125 -0.20307 Angle between quadratic step and forces= 85.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025698 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69075 0.00000 0.00000 0.00000 0.00000 2.69075 R2 2.62306 0.00001 0.00000 0.00002 0.00002 2.62309 R3 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 R4 2.07050 0.00000 0.00000 0.00000 0.00000 2.07050 R5 2.80272 0.00000 0.00000 0.00000 0.00000 2.80271 R6 2.68886 0.00000 0.00000 0.00000 0.00000 2.68886 R7 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R8 2.80593 0.00000 0.00000 0.00001 0.00001 2.80594 R9 2.03562 0.00000 0.00000 0.00000 0.00000 2.03561 R10 2.28842 0.00000 0.00000 0.00000 0.00000 2.28842 R11 2.59953 0.00000 0.00000 0.00000 0.00000 2.59953 R12 2.74981 0.00000 0.00000 0.00000 0.00000 2.74981 R13 2.07256 0.00000 0.00000 0.00000 0.00000 2.07256 R14 2.06814 0.00000 0.00000 0.00000 0.00000 2.06814 R15 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R16 2.28473 0.00000 0.00000 0.00000 0.00000 2.28473 R17 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R18 2.74568 0.00000 0.00000 0.00000 0.00000 2.74569 R19 2.06899 0.00000 0.00000 0.00000 0.00000 2.06899 R20 2.06912 0.00000 0.00000 0.00000 0.00000 2.06911 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 A1 1.81195 0.00000 0.00000 -0.00001 -0.00001 1.81194 A2 2.19974 0.00000 0.00000 0.00000 0.00000 2.19974 A3 2.26547 0.00000 0.00000 0.00000 0.00000 2.26548 A4 2.09420 0.00000 0.00000 -0.00001 -0.00001 2.09419 A5 2.17566 0.00000 0.00000 0.00001 0.00001 2.17567 A6 1.96116 0.00000 0.00000 0.00000 0.00000 1.96117 A7 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A8 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A9 1.99303 0.00000 0.00000 0.00000 0.00000 1.99302 A10 1.80010 0.00000 0.00000 -0.00001 -0.00001 1.80009 A11 2.26867 0.00000 0.00000 0.00000 0.00000 2.26867 A12 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 A13 2.22300 0.00000 0.00000 -0.00001 -0.00001 2.22299 A14 1.92301 0.00000 0.00000 0.00001 0.00001 1.92302 A15 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A16 2.03450 0.00000 0.00000 -0.00001 -0.00001 2.03448 A17 1.87600 0.00000 0.00000 0.00002 0.00002 1.87601 A18 1.79418 0.00000 0.00000 -0.00001 -0.00001 1.79417 A19 1.93512 0.00000 0.00000 -0.00001 -0.00001 1.93511 A20 1.95332 0.00000 0.00000 0.00000 0.00000 1.95332 A21 1.94200 0.00000 0.00000 0.00000 0.00000 1.94200 A22 1.95642 0.00000 0.00000 0.00001 0.00001 1.95643 A23 2.26717 0.00000 0.00000 0.00000 0.00000 2.26717 A24 1.88570 0.00000 0.00000 0.00000 0.00000 1.88570 A25 2.13031 0.00000 0.00000 0.00000 0.00000 2.13031 A26 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 A27 1.89002 0.00000 0.00000 -0.00002 -0.00002 1.89000 A28 1.79366 0.00000 0.00000 0.00001 0.00001 1.79367 A29 1.92888 0.00000 0.00000 0.00001 0.00001 1.92889 A30 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A31 1.93625 0.00000 0.00000 0.00000 0.00000 1.93625 A32 1.95645 0.00000 0.00000 0.00000 0.00000 1.95644 D1 -2.38059 0.00000 0.00000 0.00000 0.00000 -2.38060 D2 1.12900 0.00000 0.00000 0.00000 0.00000 1.12900 D3 0.65247 0.00000 0.00000 0.00000 0.00000 0.65247 D4 -2.12112 0.00000 0.00000 0.00000 0.00000 -2.12112 D5 0.36578 0.00000 0.00000 -0.00001 -0.00001 0.36577 D6 -2.66610 0.00000 0.00000 -0.00001 -0.00001 -2.66611 D7 -2.66155 0.00000 0.00000 -0.00001 -0.00001 -2.66157 D8 0.58975 0.00000 0.00000 -0.00001 -0.00001 0.58974 D9 -2.82232 0.00000 0.00000 -0.00002 -0.00002 -2.82233 D10 0.37765 0.00000 0.00000 -0.00003 -0.00003 0.37763 D11 0.66294 0.00000 0.00000 -0.00001 -0.00001 0.66293 D12 -2.42027 0.00000 0.00000 -0.00002 -0.00002 -2.42029 D13 1.04936 0.00000 0.00000 0.00002 0.00002 1.04938 D14 -2.19686 0.00000 0.00000 0.00002 0.00002 -2.19685 D15 -2.48410 0.00000 0.00000 0.00001 0.00001 -2.48409 D16 0.55287 0.00000 0.00000 0.00000 0.00000 0.55287 D17 0.38502 0.00000 0.00000 0.00029 0.00029 0.38531 D18 -2.76069 0.00000 0.00000 0.00028 0.00028 -2.76041 D19 -3.11857 0.00000 0.00000 0.00028 0.00028 -3.11829 D20 0.01891 0.00000 0.00000 0.00027 0.00027 0.01917 D21 -3.02641 0.00000 0.00000 0.00012 0.00012 -3.02628 D22 0.17011 0.00000 0.00000 0.00011 0.00011 0.17022 D23 1.43544 0.00000 0.00000 -0.00036 -0.00036 1.43508 D24 -2.78438 0.00000 0.00000 -0.00036 -0.00036 -2.78474 D25 -0.69062 0.00000 0.00000 -0.00037 -0.00037 -0.69098 D26 -3.07779 0.00000 0.00000 0.00000 0.00000 -3.07778 D27 0.06008 0.00000 0.00000 -0.00001 -0.00001 0.06007 D28 1.35037 0.00000 0.00000 0.00021 0.00021 1.35059 D29 -2.86432 0.00000 0.00000 0.00021 0.00021 -2.86411 D30 -0.77381 0.00000 0.00000 0.00022 0.00022 -0.77359 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-5.606401D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3881 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0756 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4831 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4229 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4848 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0772 -DE/DX = 0.0 ! ! R10 R(9,10) 1.211 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3756 -DE/DX = 0.0 ! ! R12 R(11,12) 1.4551 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0967 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0944 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0952 -DE/DX = 0.0 ! ! R16 R(16,17) 1.209 -DE/DX = 0.0 ! ! R17 R(16,18) 1.3777 -DE/DX = 0.0 ! ! R18 R(18,19) 1.453 -DE/DX = 0.0 ! ! R19 R(19,20) 1.0949 -DE/DX = 0.0 ! ! R20 R(19,21) 1.0949 -DE/DX = 0.0 ! ! R21 R(19,22) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,4) 103.8169 -DE/DX = 0.0 ! ! A2 A(2,1,5) 126.0355 -DE/DX = 0.0 ! ! A3 A(4,1,5) 129.8021 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.9888 -DE/DX = 0.0 ! ! A5 A(1,2,9) 124.6559 -DE/DX = 0.0 ! ! A6 A(6,2,9) 112.3665 -DE/DX = 0.0 ! ! A7 A(4,3,7) 122.2357 -DE/DX = 0.0 ! ! A8 A(4,3,16) 120.0344 -DE/DX = 0.0 ! ! A9 A(7,3,16) 114.1921 -DE/DX = 0.0 ! ! A10 A(1,4,3) 103.1382 -DE/DX = 0.0 ! ! A11 A(1,4,8) 129.985 -DE/DX = 0.0 ! ! A12 A(3,4,8) 126.5561 -DE/DX = 0.0 ! ! A13 A(2,9,10) 127.3684 -DE/DX = 0.0 ! ! A14 A(2,9,11) 110.1804 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.365 -DE/DX = 0.0 ! ! A16 A(9,11,12) 116.5681 -DE/DX = 0.0 ! ! A17 A(11,12,13) 107.4866 -DE/DX = 0.0 ! ! A18 A(11,12,14) 102.7989 -DE/DX = 0.0 ! ! A19 A(11,12,15) 110.8743 -DE/DX = 0.0 ! ! A20 A(13,12,14) 111.917 -DE/DX = 0.0 ! ! A21 A(13,12,15) 111.2682 -DE/DX = 0.0 ! ! A22 A(14,12,15) 112.0948 -DE/DX = 0.0 ! ! A23 A(3,16,17) 129.8991 -DE/DX = 0.0 ! ! A24 A(3,16,18) 108.0428 -DE/DX = 0.0 ! ! A25 A(17,16,18) 122.0577 -DE/DX = 0.0 ! ! A26 A(16,18,19) 116.9556 -DE/DX = 0.0 ! ! A27 A(18,19,20) 108.29 -DE/DX = 0.0 ! ! A28 A(18,19,21) 102.7693 -DE/DX = 0.0 ! ! A29 A(18,19,22) 110.5169 -DE/DX = 0.0 ! ! A30 A(20,19,21) 111.8827 -DE/DX = 0.0 ! ! A31 A(20,19,22) 110.9391 -DE/DX = 0.0 ! ! A32 A(21,19,22) 112.0961 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -136.398 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 64.6871 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 37.3838 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -121.5311 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 20.9577 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -152.7564 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -152.4957 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 33.7901 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -161.7068 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 21.638 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) 37.9837 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) -138.6714 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 60.1237 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) -125.871 -DE/DX = 0.0 ! ! D15 D(16,3,4,1) -142.3283 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) 31.677 -DE/DX = 0.0 ! ! D17 D(4,3,16,17) 22.06 -DE/DX = 0.0 ! ! D18 D(4,3,16,18) -158.1758 -DE/DX = 0.0 ! ! D19 D(7,3,16,17) -178.681 -DE/DX = 0.0 ! ! D20 D(7,3,16,18) 1.0832 -DE/DX = 0.0 ! ! D21 D(2,9,11,12) -173.4003 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 9.7467 -DE/DX = 0.0 ! ! D23 D(9,11,12,13) 82.2448 -DE/DX = 0.0 ! ! D24 D(9,11,12,14) -159.5332 -DE/DX = 0.0 ! ! D25 D(9,11,12,15) -39.5694 -DE/DX = 0.0 ! ! D26 D(3,16,18,19) -176.3442 -DE/DX = 0.0 ! ! D27 D(17,16,18,19) 3.4423 -DE/DX = 0.0 ! ! D28 D(16,18,19,20) 77.3707 -DE/DX = 0.0 ! ! D29 D(16,18,19,21) -164.1136 -DE/DX = 0.0 ! ! D30 D(16,18,19,22) -44.3361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-117|Freq|RPM6|ZDO|C8H10O4|AC4515|13-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.673301,1.989467,0.169788|C,-1.507591,1.071 884,-0.906331|C,0.409066,1.307883,-0.050147|C,-0.496351,1.865703,0.895 183|H,-2.487505,2.681754,0.291383|H,-1.791185,1.363853,-1.923582|H,0.6 65604,1.818263,-0.985597|H,-0.307652,2.034049,1.942283|C,-1.398053,-0. 399039,-0.751172|O,-0.961123,-1.192384,-1.555015|O,-1.944379,-0.79165, 0.448702|C,-1.779307,-2.190964,0.812142|H,-0.7818,-2.301092,1.254534|H ,-2.57272,-2.345024,1.550044|H,-1.899398,-2.838288,-0.063134|C,1.40370 5,0.293767,0.382282|O,1.395738,-0.439713,1.34337|O,2.431852,0.286422,- 0.534659|C,3.48012,-0.700828,-0.340893|H,3.105624,-1.671225,-0.682654| 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 10:51:34 2018.