Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7140. 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 19-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\ksg1 15 ex2 chelo ts opt pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -0.69958 0.72983 -0.66539 C -0.69964 -0.73001 -0.66533 C -1.84521 -1.41356 -0.07866 C -2.89641 -0.72392 0.42647 C -2.89647 0.72405 0.42615 C -1.84524 1.41356 -0.07911 C 0.44165 1.41318 -1.01083 C 0.44141 -1.4134 -1.01089 H -1.82742 -2.50331 -0.07854 H -3.76308 -1.23171 0.84852 H -3.76328 1.23195 0.84778 H -1.82755 2.50331 -0.07953 H 1.13411 1.09241 -1.78331 H 1.13397 -1.09254 -1.78326 S 1.76732 -0.00005 0.35037 O 3.08216 -0.00008 -0.20084 O 1.37849 0.00038 1.72018 H 0.558 2.46553 -0.77821 H 0.5577 -2.46575 -0.77829 Add virtual bond connecting atoms S15 and C7 Dist= 4.47D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.48D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.69D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 estimate D2E/DX2 ! ! R2 R(1,6) 1.4573 estimate D2E/DX2 ! ! R3 R(1,7) 1.3743 estimate D2E/DX2 ! ! R4 R(2,3) 1.4573 estimate D2E/DX2 ! ! R5 R(2,8) 1.3742 estimate D2E/DX2 ! ! R6 R(3,4) 1.3549 estimate D2E/DX2 ! ! R7 R(3,9) 1.0899 estimate D2E/DX2 ! ! R8 R(4,5) 1.448 estimate D2E/DX2 ! ! R9 R(4,10) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.3549 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0899 estimate D2E/DX2 ! ! R13 R(7,13) 1.0859 estimate D2E/DX2 ! ! R14 R(7,15) 2.368 estimate D2E/DX2 ! ! R15 R(7,18) 1.084 estimate D2E/DX2 ! ! R16 R(8,14) 1.0859 estimate D2E/DX2 ! ! R17 R(8,15) 2.3683 estimate D2E/DX2 ! ! R18 R(8,19) 1.084 estimate D2E/DX2 ! ! R19 R(13,15) 2.4793 estimate D2E/DX2 ! ! R20 R(14,15) 2.4793 estimate D2E/DX2 ! ! R21 R(15,16) 1.4257 estimate D2E/DX2 ! ! R22 R(15,17) 1.4239 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.9774 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.82 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.3765 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.9755 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8186 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.3785 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.4142 estimate D2E/DX2 ! ! A8 A(2,3,9) 117.1416 estimate D2E/DX2 ! ! A9 A(4,3,9) 121.4367 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.5935 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.6239 estimate D2E/DX2 ! ! A12 A(5,4,10) 117.782 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.5933 estimate D2E/DX2 ! ! A14 A(4,5,11) 117.7821 estimate D2E/DX2 ! ! A15 A(6,5,11) 121.624 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.4137 estimate D2E/DX2 ! ! A17 A(1,6,12) 117.142 estimate D2E/DX2 ! ! A18 A(5,6,12) 121.4367 estimate D2E/DX2 ! ! A19 A(1,7,13) 124.1581 estimate D2E/DX2 ! ! A20 A(1,7,15) 91.3549 estimate D2E/DX2 ! ! A21 A(1,7,18) 121.1914 estimate D2E/DX2 ! ! A22 A(13,7,18) 111.7766 estimate D2E/DX2 ! ! A23 A(15,7,18) 113.3242 estimate D2E/DX2 ! ! A24 A(2,8,14) 124.159 estimate D2E/DX2 ! ! A25 A(2,8,15) 91.3499 estimate D2E/DX2 ! ! A26 A(2,8,19) 121.1916 estimate D2E/DX2 ! ! A27 A(14,8,19) 111.7804 estimate D2E/DX2 ! ! A28 A(15,8,19) 113.3263 estimate D2E/DX2 ! ! A29 A(7,15,8) 73.2816 estimate D2E/DX2 ! ! A30 A(7,15,14) 67.9935 estimate D2E/DX2 ! ! A31 A(7,15,16) 107.1014 estimate D2E/DX2 ! ! A32 A(7,15,17) 113.5741 estimate D2E/DX2 ! ! A33 A(8,15,13) 67.995 estimate D2E/DX2 ! ! A34 A(8,15,16) 107.1032 estimate D2E/DX2 ! ! A35 A(8,15,17) 113.5938 estimate D2E/DX2 ! ! A36 A(13,15,14) 52.2888 estimate D2E/DX2 ! ! A37 A(13,15,16) 84.4233 estimate D2E/DX2 ! ! A38 A(13,15,17) 139.2895 estimate D2E/DX2 ! ! A39 A(14,15,16) 84.4259 estimate D2E/DX2 ! ! A40 A(14,15,17) 139.3094 estimate D2E/DX2 ! ! A41 A(16,15,17) 128.591 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0164 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.7479 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 169.7221 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0094 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.4436 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.5453 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -171.0141 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 9.9748 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 36.8402 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -45.4422 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -163.9507 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -153.7783 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 123.9393 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 5.4309 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 1.464 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.5158 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 171.0269 estimate D2E/DX2 ! ! D18 D(8,2,3,9) -9.9528 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -36.817 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 45.4476 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 163.9553 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 153.8092 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -123.9261 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -5.4185 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -1.4886 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 178.8077 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.5333 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.1704 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0098 estimate D2E/DX2 ! ! D30 D(3,4,5,11) -179.7278 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.7049 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.013 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 1.4945 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.5369 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -178.7986 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.1701 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 50.3943 estimate D2E/DX2 ! ! D38 D(1,7,15,14) 77.1548 estimate D2E/DX2 ! ! D39 D(1,7,15,16) 153.6246 estimate D2E/DX2 ! ! D40 D(1,7,15,17) -58.5655 estimate D2E/DX2 ! ! D41 D(18,7,15,8) 175.448 estimate D2E/DX2 ! ! D42 D(18,7,15,14) -157.7915 estimate D2E/DX2 ! ! D43 D(18,7,15,16) -81.3217 estimate D2E/DX2 ! ! D44 D(18,7,15,17) 66.4882 estimate D2E/DX2 ! ! D45 D(2,8,15,7) -50.4002 estimate D2E/DX2 ! ! D46 D(2,8,15,13) -77.1617 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -153.6282 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 58.5345 estimate D2E/DX2 ! ! D49 D(19,8,15,7) -175.4522 estimate D2E/DX2 ! ! D50 D(19,8,15,13) 157.7863 estimate D2E/DX2 ! ! D51 D(19,8,15,16) 81.3199 estimate D2E/DX2 ! ! D52 D(19,8,15,17) -66.5175 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699583 0.729834 -0.665388 2 6 0 -0.699643 -0.730015 -0.665334 3 6 0 -1.845214 -1.413564 -0.078658 4 6 0 -2.896410 -0.723923 0.426474 5 6 0 -2.896470 0.724054 0.426154 6 6 0 -1.845237 1.413556 -0.079106 7 6 0 0.441651 1.413183 -1.010829 8 6 0 0.441406 -1.413403 -1.010889 9 1 0 -1.827418 -2.503313 -0.078545 10 1 0 -3.763080 -1.231706 0.848519 11 1 0 -3.763276 1.231954 0.847777 12 1 0 -1.827552 2.503306 -0.079527 13 1 0 1.134115 1.092407 -1.783312 14 1 0 1.133966 -1.092544 -1.783261 15 16 0 1.767317 -0.000047 0.350370 16 8 0 3.082162 -0.000077 -0.200837 17 8 0 1.378495 0.000383 1.720176 18 1 0 0.557998 2.465534 -0.778215 19 1 0 0.557700 -2.465751 -0.778294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500175 1.457313 0.000000 4 C 2.851600 2.453134 1.354908 0.000000 5 C 2.453122 2.851616 2.435033 1.447977 0.000000 6 C 1.457301 2.500189 2.827120 2.435034 1.354914 7 C 1.374304 2.452594 3.753557 4.216125 3.699036 8 C 2.452487 1.374198 2.469349 3.698974 4.216068 9 H 3.474138 2.181922 1.089894 2.136356 3.437076 10 H 3.940123 3.453707 2.137976 1.089533 2.180459 11 H 3.453695 3.940136 3.396470 2.180460 1.089532 12 H 2.181914 3.474149 3.916910 3.437077 2.136361 13 H 2.177995 2.816694 4.249957 4.942402 4.611186 14 H 2.816488 2.177914 3.447352 4.611154 4.942262 15 S 2.765879 2.765936 3.902880 4.720184 4.720273 16 O 3.879455 3.879512 5.127564 6.054816 6.054876 17 O 3.246756 3.246967 3.953144 4.524721 4.524767 18 H 2.146368 3.435977 4.616515 4.853540 4.051741 19 H 3.435880 2.146264 2.714882 4.051704 4.853539 6 7 8 9 10 6 C 0.000000 7 C 2.469406 0.000000 8 C 3.753485 2.826586 0.000000 9 H 3.916910 4.621338 2.684163 0.000000 10 H 3.396472 5.303996 4.600882 2.494638 0.000000 11 H 2.137982 4.600942 5.303952 4.307881 2.463660 12 H 1.089894 2.684208 4.621278 5.006619 4.307883 13 H 3.447317 1.085879 2.712115 4.960455 6.025824 14 H 4.249745 2.711940 1.085886 3.696772 5.561177 15 S 3.902982 2.368010 2.368257 4.401412 5.687744 16 O 5.127615 3.102529 3.102784 5.512270 7.033875 17 O 3.953090 3.214354 3.214909 4.447670 5.358509 18 H 2.714949 1.084015 3.887658 5.556005 5.915029 19 H 4.616491 3.887630 1.084002 2.485930 4.778967 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.561164 3.696619 0.000000 14 H 6.025664 4.960185 2.184951 0.000000 15 S 5.687943 4.401667 2.479314 2.479327 0.000000 16 O 7.034025 5.512435 2.737268 2.737338 1.425709 17 O 5.358699 4.447729 3.677862 3.678091 1.423921 18 H 4.779014 2.486049 1.796555 3.741895 2.969048 19 H 5.915062 5.556008 3.742032 1.796591 2.969302 16 17 18 19 16 O 0.000000 17 O 2.567639 0.000000 18 H 3.575473 3.604461 0.000000 19 H 3.575740 3.605256 4.931285 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656035 -0.729835 -0.645278 2 6 0 0.656095 0.730014 -0.645224 3 6 0 1.801666 1.413563 -0.058548 4 6 0 2.852862 0.723922 0.446584 5 6 0 2.852922 -0.724055 0.446264 6 6 0 1.801689 -1.413557 -0.058996 7 6 0 -0.485199 -1.413184 -0.990719 8 6 0 -0.484954 1.413402 -0.990779 9 1 0 1.783870 2.503312 -0.058435 10 1 0 3.719532 1.231705 0.868629 11 1 0 3.719728 -1.231955 0.867887 12 1 0 1.784004 -2.503307 -0.059417 13 1 0 -1.177663 -1.092408 -1.763202 14 1 0 -1.177514 1.092543 -1.763151 15 16 0 -1.810865 0.000046 0.370480 16 8 0 -3.125710 0.000076 -0.180727 17 8 0 -1.422043 -0.000384 1.740286 18 1 0 -0.601546 -2.465535 -0.758105 19 1 0 -0.601248 2.465750 -0.758184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052569 0.7010984 0.6546102 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239726650734 -1.379188154041 -1.219398656628 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 1.239839914737 1.379526651331 -1.219296611417 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 3.404655314528 2.671247153563 -0.110639642680 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 5.391127922996 1.368014619649 0.843921498277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391241425157 -1.368265357063 0.843316785914 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404699009777 -2.671235391238 -0.111486239987 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 C7 Shell 7 SP 6 bf 25 - 28 -0.916893006836 -2.670530710692 -1.872187541698 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 C8 Shell 8 SP 6 bf 29 - 32 -0.916430255438 2.670942720376 -1.872300925266 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 H9 Shell 9 S 6 bf 33 - 33 3.371025659014 4.730574315692 -0.110426103627 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 H10 Shell 10 S 6 bf 34 - 34 7.028896828996 2.327585495567 1.641470964031 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 H11 Shell 11 S 6 bf 35 - 35 7.029267417097 -2.328057188962 1.640068787240 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 H12 Shell 12 S 6 bf 36 - 36 3.371279292370 -4.730564445999 -0.112281814689 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.225460349991 -2.064351977404 -3.331968854008 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 -2.225178959750 2.064607026383 -3.331872477975 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.422038806261 0.000086843511 0.700105780660 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.906735763457 0.000143427606 -0.341524491870 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 O17 Shell 17 SP 6 bf 52 - 55 -2.687271711785 -0.000725706881 3.288663975843 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 H18 Shell 18 S 6 bf 56 - 56 -1.136756887029 -4.659185905890 -1.432610787023 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 H19 Shell 19 S 6 bf 57 - 57 -1.136194152525 4.659592227342 -1.432760075387 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 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7099556061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174883885E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30214 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 1 1 C 1S 0.06066 0.41300 -0.05955 -0.25017 -0.30087 2 1PX -0.02543 0.02948 -0.00346 0.18553 -0.00020 3 1PY 0.01003 0.06035 -0.00581 -0.02714 0.20439 4 1PZ 0.00350 0.03335 0.00417 0.06582 -0.01894 5 2 C 1S 0.06066 0.41306 -0.05958 -0.25040 0.30062 6 1PX -0.02542 0.02945 -0.00345 0.18557 0.00030 7 1PY -0.01003 -0.06032 0.00580 0.02697 0.20443 8 1PZ 0.00349 0.03335 0.00417 0.06584 0.01901 9 3 C 1S 0.01806 0.32677 -0.04898 0.17452 0.38233 10 1PX -0.00965 -0.01727 -0.00022 0.15223 -0.03730 11 1PY -0.00713 -0.11650 0.01663 -0.06356 -0.00331 12 1PZ -0.00276 -0.00817 0.00172 0.06944 -0.01754 13 4 C 1S 0.00848 0.29619 -0.04779 0.38775 0.17287 14 1PX -0.00569 -0.09897 0.01416 -0.03794 -0.07632 15 1PY -0.00161 -0.04476 0.00722 -0.06447 0.11987 16 1PZ -0.00227 -0.04784 0.00738 -0.01981 -0.03664 17 5 C 1S 0.00847 0.29618 -0.04779 0.38782 -0.17265 18 1PX -0.00569 -0.09897 0.01416 -0.03799 0.07632 19 1PY 0.00162 0.04478 -0.00723 0.06442 0.11990 20 1PZ -0.00227 -0.04781 0.00737 -0.01979 0.03668 21 6 C 1S 0.01806 0.32673 -0.04897 0.17472 -0.38228 22 1PX -0.00965 -0.01726 -0.00023 0.15219 0.03742 23 1PY 0.00713 0.11650 -0.01663 0.06354 -0.00330 24 1PZ -0.00276 -0.00813 0.00171 0.06942 0.01758 25 7 C 1S 0.06749 0.19931 -0.05038 -0.31626 -0.30288 26 1PX -0.00851 0.08852 0.00022 -0.05474 -0.09982 27 1PY 0.02723 0.06518 -0.01343 -0.07967 0.00179 28 1PZ 0.01848 0.02933 0.00668 -0.00868 -0.03427 29 8 C 1S 0.06747 0.19940 -0.05042 -0.31654 0.30264 30 1PX -0.00849 0.08854 0.00021 -0.05481 0.09977 31 1PY -0.02722 -0.06520 0.01343 0.07969 0.00186 32 1PZ 0.01847 0.02935 0.00667 -0.00872 0.03429 33 9 H 1S 0.00608 0.09962 -0.01538 0.04579 0.17473 34 10 H 1S 0.00150 0.08382 -0.01416 0.14411 0.06977 35 11 H 1S 0.00150 0.08382 -0.01416 0.14414 -0.06968 36 12 H 1S 0.00608 0.09960 -0.01537 0.04588 -0.17471 37 13 H 1S 0.03844 0.06962 -0.03630 -0.14299 -0.09392 38 14 H 1S 0.03843 0.06965 -0.03631 -0.14309 0.09379 39 15 S 1S 0.63390 -0.02778 -0.00744 -0.02249 -0.00001 40 1PX -0.15143 0.12073 0.30231 -0.09625 -0.00004 41 1PY -0.00008 0.00000 -0.00009 -0.00002 0.04853 42 1PZ 0.14318 0.00139 0.36670 0.07494 0.00005 43 1D 0 0.04156 0.00557 0.07699 0.00422 0.00000 44 1D+1 0.07307 -0.01519 -0.00933 0.01605 0.00001 45 1D-1 -0.00003 0.00000 -0.00003 0.00000 -0.00366 46 1D+2 0.05203 -0.01259 -0.04377 0.00717 0.00000 47 1D-2 -0.00001 0.00000 -0.00001 0.00000 0.00447 48 16 O 1S 0.42850 -0.15829 -0.57017 0.08783 0.00003 49 1PX 0.22780 -0.04861 -0.17943 0.00867 0.00000 50 1PY -0.00002 0.00000 -0.00001 0.00000 0.01147 51 1PZ 0.12379 -0.03187 -0.04362 0.03046 0.00002 52 17 O 1S 0.44564 0.02135 0.58785 0.06685 0.00006 53 1PX -0.09693 0.01912 -0.02874 -0.02636 -0.00002 54 1PY 0.00007 0.00000 0.00006 0.00000 0.01147 55 1PZ -0.24613 -0.00874 -0.18223 -0.00623 0.00000 56 18 H 1S 0.02308 0.06505 -0.01685 -0.10623 -0.14083 57 19 H 1S 0.02307 0.06509 -0.01686 -0.10635 0.14075 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13121 -0.19803 -0.20642 -0.21134 -0.02942 2 1PX -0.15858 -0.21373 0.04183 -0.13355 0.03363 3 1PY -0.08663 -0.07074 -0.31044 0.12608 0.04745 4 1PZ -0.05863 -0.08260 0.03362 -0.06267 0.05930 5 2 C 1S -0.13113 -0.19803 -0.20640 0.21132 -0.02968 6 1PX 0.15857 -0.21371 0.04185 0.13360 0.03345 7 1PY -0.08667 0.07076 0.31045 0.12598 -0.04761 8 1PZ 0.05867 -0.08263 0.03367 0.06283 0.05922 9 3 C 1S 0.28207 -0.18682 0.29077 0.12659 0.03956 10 1PX 0.16700 0.14967 0.01805 -0.26164 0.01103 11 1PY -0.01300 0.01753 0.19787 0.01173 -0.01228 12 1PZ 0.07694 0.07986 0.01357 -0.13105 0.01564 13 4 C 1S 0.28036 0.29488 -0.10221 -0.24445 -0.03369 14 1PX -0.06411 0.15315 -0.10913 -0.06758 -0.05672 15 1PY 0.18576 -0.11617 0.20261 -0.15083 0.03135 16 1PZ -0.03181 0.07637 -0.05051 -0.03391 -0.02279 17 5 C 1S -0.28043 0.29487 -0.10218 0.24441 -0.03399 18 1PX 0.06407 0.15314 -0.10913 0.06754 -0.05681 19 1PY 0.18573 0.11616 -0.20261 -0.15085 -0.03116 20 1PZ 0.03187 0.07641 -0.05058 0.03380 -0.02284 21 6 C 1S -0.28204 -0.18683 0.29077 -0.12657 0.03972 22 1PX -0.16706 0.14966 0.01809 0.26165 0.01072 23 1PY -0.01297 -0.01756 -0.19787 0.01173 0.01226 24 1PZ -0.07693 0.07984 0.01351 0.13103 0.01548 25 7 C 1S 0.35977 0.28083 0.16838 0.24334 -0.08847 26 1PX 0.03076 -0.10640 -0.06142 -0.20061 -0.06981 27 1PY -0.00312 -0.01004 -0.17413 -0.06878 0.05503 28 1PZ 0.00223 -0.04932 -0.01182 -0.08757 0.04786 29 8 C 1S -0.35972 0.28079 0.16836 -0.24347 -0.08812 30 1PX -0.03076 -0.10641 -0.06140 0.20054 -0.07007 31 1PY -0.00314 0.01005 0.17416 -0.06886 -0.05491 32 1PZ -0.00223 -0.04933 -0.01179 0.08768 0.04771 33 9 H 1S 0.11678 -0.07304 0.24978 0.06683 0.00920 34 10 H 1S 0.13796 0.18816 -0.05355 -0.19402 -0.03986 35 11 H 1S -0.13800 0.18815 -0.05353 0.19397 -0.04010 36 12 H 1S -0.11677 -0.07304 0.24977 -0.06685 0.00929 37 13 H 1S 0.14829 0.19274 0.08305 0.20664 -0.02100 38 14 H 1S -0.14826 0.19272 0.08301 -0.20669 -0.02070 39 15 S 1S 0.00001 0.09477 0.00696 0.00032 0.50448 40 1PX 0.00002 0.08008 -0.00409 0.00006 0.06769 41 1PY -0.06995 -0.00002 -0.00001 -0.09162 0.00009 42 1PZ -0.00004 -0.07202 -0.00408 -0.00006 -0.05750 43 1D 0 0.00000 0.00158 0.00217 -0.00001 -0.00670 44 1D+1 -0.00001 -0.01224 -0.00061 -0.00001 -0.00939 45 1D-1 0.00591 0.00000 0.00000 0.00685 0.00000 46 1D+2 0.00000 -0.01093 -0.00656 -0.00001 -0.00919 47 1D-2 -0.00545 0.00000 0.00000 -0.00140 0.00000 48 16 O 1S -0.00002 -0.12084 -0.02811 -0.00032 -0.49638 49 1PX 0.00000 0.02793 0.00613 0.00017 0.26850 50 1PY -0.02048 -0.00001 -0.00001 -0.04506 0.00003 51 1PZ -0.00001 -0.02671 -0.00337 0.00005 0.09328 52 17 O 1S -0.00004 -0.06138 0.00524 -0.00033 -0.49785 53 1PX 0.00001 0.01718 -0.00462 -0.00003 -0.05773 54 1PY -0.01825 -0.00001 -0.00001 -0.03524 0.00012 55 1PZ -0.00001 -0.02297 0.00207 -0.00019 -0.28197 56 18 H 1S 0.16439 0.13491 0.18089 0.15844 -0.06279 57 19 H 1S -0.16438 0.13489 0.18090 -0.15853 -0.06256 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 1 1 C 1S 0.09118 -0.03619 -0.20625 -0.06027 -0.03540 2 1PX -0.15948 -0.11669 0.15312 -0.21482 -0.01724 3 1PY -0.08588 0.24198 0.08104 -0.06333 -0.00566 4 1PZ -0.04433 -0.09972 0.06028 0.19817 -0.05972 5 2 C 1S 0.09118 -0.03616 0.20622 -0.06035 0.03517 6 1PX -0.15949 -0.11670 -0.15306 -0.21491 0.01638 7 1PY 0.08589 -0.24196 0.08109 0.06336 -0.00538 8 1PZ -0.04432 -0.09974 -0.06042 0.19793 0.06026 9 3 C 1S 0.01670 0.07899 -0.18145 -0.00939 0.01524 10 1PX -0.04766 0.24747 0.02738 0.03369 -0.01251 11 1PY 0.28502 0.10194 -0.21384 -0.04444 -0.11445 12 1PZ -0.00989 0.10545 0.01291 0.17769 0.01141 13 4 C 1S 0.03380 -0.02860 0.19132 0.01653 0.00968 14 1PX 0.29622 -0.09770 0.13510 -0.17960 -0.05646 15 1PY 0.14647 0.28811 0.08706 -0.01958 -0.00561 16 1PZ 0.15060 -0.05446 0.06543 0.03377 -0.02086 17 5 C 1S 0.03378 -0.02858 -0.19132 0.01652 -0.00960 18 1PX 0.29623 -0.09765 -0.13517 -0.17989 0.05571 19 1PY -0.14650 -0.28811 0.08709 0.01959 -0.00552 20 1PZ 0.15050 -0.05457 -0.06540 0.03369 0.02086 21 6 C 1S 0.01672 0.07896 0.18146 -0.00927 -0.01528 22 1PX -0.04766 0.24753 -0.02731 0.03371 0.01277 23 1PY -0.28503 -0.10199 -0.21380 0.04475 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29 8 C 1S 1.13336 30 1PX 1.05872 31 1PY 1.13170 32 1PZ 1.08877 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82429 38 14 H 1S 0.82429 39 15 S 1S 1.80189 40 1PX 0.81614 41 1PY 0.75529 42 1PZ 0.80752 43 1D 0 0.10738 44 1D+1 0.20232 45 1D-1 0.05506 46 1D+2 0.06769 47 1D-2 0.04649 48 16 O 1S 1.87419 49 1PX 1.51527 50 1PY 1.64437 51 1PZ 1.63901 52 17 O 1S 1.87480 53 1PX 1.66808 54 1PY 1.63612 55 1PZ 1.46485 56 18 H 1S 0.83411 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948823 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125534 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125490 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172202 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412667 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412546 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849770 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844511 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824288 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824292 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659794 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672828 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643856 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834112 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834122 Mulliken charges: 1 1 C 0.051284 2 C 0.051177 3 C -0.172155 4 C -0.125534 5 C -0.125490 6 C -0.172202 7 C -0.412667 8 C -0.412546 9 H 0.155482 10 H 0.150230 11 H 0.150226 12 H 0.155489 13 H 0.175712 14 H 0.175708 15 S 1.340206 16 O -0.672828 17 O -0.643856 18 H 0.165888 19 H 0.165878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051284 2 C 0.051177 3 C -0.016673 4 C 0.024696 5 C 0.024736 6 C -0.016712 7 C -0.071067 8 C -0.070961 15 S 1.340206 16 O -0.672828 17 O -0.643856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2226 Y= 0.0012 Z= -1.9521 Tot= 3.7678 N-N= 3.377099556061D+02 E-N=-6.035187804745D+02 KE=-3.434125430212D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179090 -0.911275 2 O -1.109521 -1.101029 3 O -1.091801 -0.871276 4 O -1.031671 -1.024889 5 O -0.997345 -1.002875 6 O -0.910151 -0.910252 7 O -0.858966 -0.859471 8 O -0.782184 -0.777061 9 O -0.736734 -0.735606 10 O -0.731248 -0.607856 11 O -0.640870 -0.624415 12 O -0.619888 -0.575830 13 O -0.601203 -0.606870 14 O -0.554948 -0.472062 15 O -0.552545 -0.403017 16 O -0.541595 -0.426838 17 O -0.537172 -0.519985 18 O -0.532717 -0.426730 19 O -0.521928 -0.533830 20 O -0.512251 -0.481281 21 O -0.481914 -0.442150 22 O -0.466790 -0.448289 23 O -0.443618 -0.438848 24 O -0.435137 -0.269254 25 O -0.431655 -0.268676 26 O -0.415212 -0.381835 27 O -0.398907 -0.404885 28 O -0.329457 -0.296948 29 O -0.329420 -0.347294 30 V -0.054835 -0.293526 31 V -0.015583 -0.176800 32 V 0.016254 -0.263509 33 V 0.027783 -0.230606 34 V 0.046726 -0.097482 35 V 0.082052 -0.238586 36 V 0.102054 -0.037311 37 V 0.130767 -0.214238 38 V 0.134063 -0.206935 39 V 0.148556 -0.229269 40 V 0.159655 -0.195991 41 V 0.169943 -0.217918 42 V 0.175806 -0.197587 43 V 0.183569 -0.207575 44 V 0.196622 -0.235354 45 V 0.197518 -0.222735 46 V 0.201915 -0.240597 47 V 0.204243 -0.244142 48 V 0.208174 -0.268423 49 V 0.213879 -0.230401 50 V 0.215101 -0.230318 51 V 0.215316 -0.232409 52 V 0.220598 -0.224951 53 V 0.289555 -0.077354 54 V 0.292965 -0.123734 55 V 0.301244 -0.085618 56 V 0.302142 -0.106759 57 V 0.337442 -0.036246 Total kinetic energy from orbitals=-3.434125430212D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038183 0.000037525 -0.000014984 2 6 -0.000030215 0.000024697 0.000016045 3 6 -0.000017571 -0.000007359 0.000008520 4 6 0.000006629 -0.000012865 0.000002178 5 6 0.000008822 0.000014497 -0.000001286 6 6 -0.000020766 0.000004024 0.000005642 7 6 -0.000042226 -0.000011321 -0.000008398 8 6 0.000038210 -0.000034501 -0.000025814 9 1 -0.000001756 -0.000000071 -0.000002292 10 1 -0.000001949 -0.000000519 -0.000003352 11 1 -0.000000207 0.000000681 0.000000257 12 1 0.000001150 0.000000199 0.000003436 13 1 0.000001982 -0.000008750 0.000002285 14 1 0.000000248 0.000000659 -0.000001168 15 16 0.000013960 0.000009073 0.000017308 16 8 0.000001974 -0.000001925 0.000003155 17 8 0.000001777 -0.000004301 0.000003739 18 1 -0.000002823 -0.000004042 -0.000001373 19 1 0.000004578 -0.000005701 -0.000003898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042226 RMS 0.000014772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053885 RMS 0.000007728 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01596 0.01693 0.01851 0.01993 0.02037 Eigenvalues --- 0.02064 0.02084 0.02200 0.02325 0.02392 Eigenvalues --- 0.02652 0.03093 0.03256 0.04801 0.05334 Eigenvalues --- 0.05902 0.07269 0.07515 0.07919 0.09737 Eigenvalues --- 0.14221 0.15396 0.15898 0.15993 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.18940 0.19794 Eigenvalues --- 0.21995 0.22520 0.23729 0.31514 0.32182 Eigenvalues --- 0.33094 0.34825 0.34825 0.34867 0.34867 Eigenvalues --- 0.35514 0.35515 0.35709 0.36765 0.37962 Eigenvalues --- 0.44782 0.48584 0.51533 0.53104 1.07657 Eigenvalues --- 1.08594 RFO step: Lambda=-3.09862986D-08 EMin= 1.59614126D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00001 0.00000 0.00005 0.00005 2.75877 R2 2.75390 0.00002 0.00000 0.00004 0.00004 2.75394 R3 2.59706 -0.00003 0.00000 -0.00008 -0.00008 2.59698 R4 2.75392 0.00002 0.00000 0.00005 0.00005 2.75397 R5 2.59686 0.00005 0.00000 0.00013 0.00013 2.59699 R6 2.56041 0.00000 0.00000 -0.00001 -0.00001 2.56040 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00004 0.00004 2.73632 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 -0.00001 0.00000 -0.00001 -0.00001 2.56040 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05201 0.00000 0.00000 0.00000 0.00000 2.05202 R14 4.47489 0.00002 0.00000 0.00021 0.00021 4.47510 R15 2.04849 0.00000 0.00000 -0.00001 -0.00001 2.04848 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47536 0.00001 0.00000 0.00016 0.00016 4.47552 R18 2.04847 0.00001 0.00000 0.00001 0.00001 2.04848 R19 4.68523 0.00000 0.00000 -0.00002 -0.00002 4.68520 R20 4.68525 0.00001 0.00000 0.00006 0.00006 4.68531 R21 2.69420 0.00000 0.00000 0.00000 0.00000 2.69420 R22 2.69082 0.00000 0.00000 0.00000 0.00000 2.69082 A1 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 A2 2.09125 0.00000 0.00000 -0.00002 -0.00002 2.09123 A3 2.11842 0.00000 0.00000 0.00002 0.00002 2.11844 A4 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 A5 2.09123 -0.00001 0.00000 0.00001 0.00001 2.09124 A6 2.11845 0.00001 0.00000 0.00002 0.00002 2.11847 A7 2.11908 0.00000 0.00000 -0.00001 -0.00001 2.11907 A8 2.04451 0.00000 0.00000 0.00001 0.00001 2.04451 A9 2.11947 0.00000 0.00000 0.00000 0.00000 2.11947 A10 2.10475 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10475 0.00000 0.00000 0.00001 0.00001 2.10476 A14 2.05569 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11907 0.00000 0.00000 -0.00001 -0.00001 2.11906 A17 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 A18 2.11947 0.00000 0.00000 0.00000 0.00000 2.11947 A19 2.16697 0.00000 0.00000 0.00001 0.00001 2.16698 A20 1.59444 0.00001 0.00000 0.00000 0.00000 1.59445 A21 2.11519 -0.00001 0.00000 0.00000 0.00000 2.11518 A22 1.95087 0.00001 0.00000 0.00003 0.00003 1.95090 A23 1.97788 0.00000 0.00000 0.00000 0.00000 1.97788 A24 2.16698 0.00000 0.00000 0.00000 0.00000 2.16699 A25 1.59436 -0.00001 0.00000 -0.00004 -0.00004 1.59431 A26 2.11519 0.00001 0.00000 0.00005 0.00005 2.11524 A27 1.95094 0.00000 0.00000 -0.00003 -0.00003 1.95090 A28 1.97792 0.00000 0.00000 0.00003 0.00003 1.97794 A29 1.27900 0.00000 0.00000 -0.00005 -0.00005 1.27896 A30 1.18671 0.00000 0.00000 -0.00004 -0.00004 1.18667 A31 1.86927 0.00000 0.00000 0.00002 0.00002 1.86929 A32 1.98224 0.00000 0.00000 0.00003 0.00003 1.98227 A33 1.18674 -0.00001 0.00000 -0.00007 -0.00007 1.18667 A34 1.86930 0.00000 0.00000 0.00000 0.00000 1.86930 A35 1.98259 0.00000 0.00000 -0.00001 -0.00001 1.98258 A36 0.91261 0.00000 0.00000 -0.00006 -0.00006 0.91255 A37 1.47346 0.00000 0.00000 0.00003 0.00003 1.47349 A38 2.43106 0.00000 0.00000 0.00003 0.00003 2.43109 A39 1.47351 0.00000 0.00000 0.00001 0.00001 1.47352 A40 2.43141 0.00000 0.00000 -0.00002 -0.00002 2.43139 A41 2.24434 0.00000 0.00000 -0.00001 -0.00001 2.24433 D1 -0.00029 0.00000 0.00000 0.00015 0.00015 -0.00014 D2 -2.96266 0.00000 0.00000 0.00003 0.00003 -2.96263 D3 2.96221 0.00000 0.00000 0.00014 0.00014 2.96235 D4 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D5 -0.02520 0.00000 0.00000 -0.00005 -0.00005 -0.02524 D6 3.13366 0.00000 0.00000 -0.00014 -0.00014 3.13352 D7 -2.98476 0.00000 0.00000 -0.00003 -0.00003 -2.98479 D8 0.17409 0.00000 0.00000 -0.00013 -0.00013 0.17396 D9 0.64298 0.00000 0.00000 -0.00020 -0.00020 0.64279 D10 -0.79312 0.00000 0.00000 -0.00006 -0.00006 -0.79318 D11 -2.86148 0.00000 0.00000 -0.00006 -0.00006 -2.86154 D12 -2.68394 0.00000 0.00000 -0.00020 -0.00020 -2.68414 D13 2.16315 0.00000 0.00000 -0.00007 -0.00007 2.16308 D14 0.09479 0.00000 0.00000 -0.00007 -0.00007 0.09472 D15 0.02555 0.00000 0.00000 -0.00013 -0.00013 0.02542 D16 -3.13314 0.00000 0.00000 -0.00019 -0.00019 -3.13333 D17 2.98498 0.00000 0.00000 -0.00001 -0.00001 2.98497 D18 -0.17371 0.00000 0.00000 -0.00007 -0.00007 -0.17378 D19 -0.64258 0.00001 0.00000 0.00013 0.00013 -0.64245 D20 0.79321 0.00000 0.00000 0.00005 0.00005 0.79326 D21 2.86156 0.00000 0.00000 0.00007 0.00007 2.86162 D22 2.68448 0.00000 0.00000 0.00001 0.00001 2.68448 D23 -2.16292 0.00000 0.00000 -0.00008 -0.00008 -2.16299 D24 -0.09457 0.00000 0.00000 -0.00006 -0.00006 -0.09463 D25 -0.02598 0.00000 0.00000 0.00002 0.00002 -0.02597 D26 3.12078 0.00000 0.00000 -0.00008 -0.00008 3.12071 D27 3.13345 0.00000 0.00000 0.00008 0.00008 3.13352 D28 -0.00297 0.00000 0.00000 -0.00002 -0.00002 -0.00299 D29 -0.00017 0.00000 0.00000 0.00009 0.00009 -0.00008 D30 -3.13684 0.00000 0.00000 0.00003 0.00003 -3.13681 D31 3.13644 0.00000 0.00000 0.00018 0.00018 3.13662 D32 -0.00023 0.00000 0.00000 0.00012 0.00012 -0.00010 D33 0.02608 0.00000 0.00000 -0.00007 -0.00007 0.02601 D34 -3.13351 0.00000 0.00000 0.00002 0.00002 -3.13349 D35 -3.12062 0.00000 0.00000 -0.00001 -0.00001 -3.12064 D36 0.00297 0.00000 0.00000 0.00008 0.00008 0.00305 D37 0.87955 0.00001 0.00000 0.00008 0.00008 0.87963 D38 1.34661 0.00001 0.00000 0.00008 0.00008 1.34669 D39 2.68125 0.00001 0.00000 0.00006 0.00006 2.68131 D40 -1.02216 0.00001 0.00000 0.00011 0.00011 -1.02205 D41 3.06214 0.00001 0.00000 0.00008 0.00008 3.06222 D42 -2.75398 0.00000 0.00000 0.00008 0.00008 -2.75391 D43 -1.41933 0.00000 0.00000 0.00005 0.00005 -1.41928 D44 1.16044 0.00000 0.00000 0.00011 0.00011 1.16055 D45 -0.87965 0.00001 0.00000 -0.00001 -0.00001 -0.87966 D46 -1.34673 0.00001 0.00000 -0.00001 -0.00001 -1.34674 D47 -2.68132 0.00000 0.00000 -0.00002 -0.00002 -2.68134 D48 1.02162 0.00001 0.00000 0.00001 0.00001 1.02162 D49 -3.06222 0.00000 0.00000 -0.00005 -0.00005 -3.06227 D50 2.75389 0.00000 0.00000 -0.00005 -0.00005 2.75384 D51 1.41930 0.00000 0.00000 -0.00006 -0.00006 1.41924 D52 -1.16095 0.00000 0.00000 -0.00004 -0.00004 -1.16098 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.549331D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3683 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4793 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.82 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3765 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9755 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8186 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3785 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4142 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1416 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4367 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5935 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.782 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5933 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7821 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.624 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4137 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.142 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4367 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1581 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3549 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1914 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7766 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3242 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.159 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3499 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1916 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7804 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3263 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2816 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9935 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1014 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5741 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.995 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1032 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5938 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2888 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4233 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.2895 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4259 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.3094 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.591 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0164 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7479 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7221 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0094 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4436 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5453 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0141 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9748 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8402 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4422 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9507 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7783 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9393 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4309 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.464 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5158 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0269 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9528 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.817 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4476 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9553 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8092 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9261 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4185 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4886 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8077 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5333 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1704 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0098 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7278 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7049 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.013 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4945 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5369 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7986 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1701 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.3943 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1548 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.6246 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5655 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.448 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7915 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -81.3217 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 66.4882 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4002 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1617 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6282 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5345 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4522 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7863 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 81.3199 -DE/DX = 0.0 ! ! D52 D(19,8,15,17) -66.5175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699583 0.729834 -0.665388 2 6 0 -0.699643 -0.730015 -0.665334 3 6 0 -1.845214 -1.413564 -0.078658 4 6 0 -2.896410 -0.723923 0.426474 5 6 0 -2.896470 0.724054 0.426154 6 6 0 -1.845237 1.413556 -0.079106 7 6 0 0.441651 1.413183 -1.010829 8 6 0 0.441406 -1.413403 -1.010889 9 1 0 -1.827418 -2.503313 -0.078545 10 1 0 -3.763080 -1.231706 0.848519 11 1 0 -3.763276 1.231954 0.847777 12 1 0 -1.827552 2.503306 -0.079527 13 1 0 1.134115 1.092407 -1.783312 14 1 0 1.133966 -1.092544 -1.783261 15 16 0 1.767317 -0.000047 0.350370 16 8 0 3.082162 -0.000077 -0.200837 17 8 0 1.378495 0.000383 1.720176 18 1 0 0.557998 2.465534 -0.778215 19 1 0 0.557700 -2.465751 -0.778294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500175 1.457313 0.000000 4 C 2.851600 2.453134 1.354908 0.000000 5 C 2.453122 2.851616 2.435033 1.447977 0.000000 6 C 1.457301 2.500189 2.827120 2.435034 1.354914 7 C 1.374304 2.452594 3.753557 4.216125 3.699036 8 C 2.452487 1.374198 2.469349 3.698974 4.216068 9 H 3.474138 2.181922 1.089894 2.136356 3.437076 10 H 3.940123 3.453707 2.137976 1.089533 2.180459 11 H 3.453695 3.940136 3.396470 2.180460 1.089532 12 H 2.181914 3.474149 3.916910 3.437077 2.136361 13 H 2.177995 2.816694 4.249957 4.942402 4.611186 14 H 2.816488 2.177914 3.447352 4.611154 4.942262 15 S 2.765879 2.765936 3.902880 4.720184 4.720273 16 O 3.879455 3.879512 5.127564 6.054816 6.054876 17 O 3.246756 3.246967 3.953144 4.524721 4.524767 18 H 2.146368 3.435977 4.616515 4.853540 4.051741 19 H 3.435880 2.146264 2.714882 4.051704 4.853539 6 7 8 9 10 6 C 0.000000 7 C 2.469406 0.000000 8 C 3.753485 2.826586 0.000000 9 H 3.916910 4.621338 2.684163 0.000000 10 H 3.396472 5.303996 4.600882 2.494638 0.000000 11 H 2.137982 4.600942 5.303952 4.307881 2.463660 12 H 1.089894 2.684208 4.621278 5.006619 4.307883 13 H 3.447317 1.085879 2.712115 4.960455 6.025824 14 H 4.249745 2.711940 1.085886 3.696772 5.561177 15 S 3.902982 2.368010 2.368257 4.401412 5.687744 16 O 5.127615 3.102529 3.102784 5.512270 7.033875 17 O 3.953090 3.214354 3.214909 4.447670 5.358509 18 H 2.714949 1.084015 3.887658 5.556005 5.915029 19 H 4.616491 3.887630 1.084002 2.485930 4.778967 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.561164 3.696619 0.000000 14 H 6.025664 4.960185 2.184951 0.000000 15 S 5.687943 4.401667 2.479314 2.479327 0.000000 16 O 7.034025 5.512435 2.737268 2.737338 1.425709 17 O 5.358699 4.447729 3.677862 3.678091 1.423921 18 H 4.779014 2.486049 1.796555 3.741895 2.969048 19 H 5.915062 5.556008 3.742032 1.796591 2.969302 16 17 18 19 16 O 0.000000 17 O 2.567639 0.000000 18 H 3.575473 3.604461 0.000000 19 H 3.575740 3.605256 4.931285 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656035 -0.729835 -0.645278 2 6 0 0.656095 0.730014 -0.645224 3 6 0 1.801666 1.413563 -0.058548 4 6 0 2.852862 0.723922 0.446584 5 6 0 2.852922 -0.724055 0.446264 6 6 0 1.801689 -1.413557 -0.058996 7 6 0 -0.485199 -1.413184 -0.990719 8 6 0 -0.484954 1.413402 -0.990779 9 1 0 1.783870 2.503312 -0.058435 10 1 0 3.719532 1.231705 0.868629 11 1 0 3.719728 -1.231955 0.867887 12 1 0 1.784004 -2.503307 -0.059417 13 1 0 -1.177663 -1.092408 -1.763202 14 1 0 -1.177514 1.092543 -1.763151 15 16 0 -1.810865 0.000046 0.370480 16 8 0 -3.125710 0.000076 -0.180727 17 8 0 -1.422043 -0.000384 1.740286 18 1 0 -0.601546 -2.465535 -0.758105 19 1 0 -0.601248 2.465750 -0.758184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052569 0.7010984 0.6546102 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|KSG115|19-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-0.6995833,0.72983435,-0.6653875 9|C,-0.6996433,-0.73001465,-0.66533359|C,-1.8452143,-1.41356365,-0.078 65759|C,-2.8964103,-0.72392265,0.42647441|C,-2.8964703,0.72405435,0.42 615441|C,-1.8452373,1.41355635,-0.07910559|C,0.4416507,1.41318335,-1.0 1082859|C,0.4414057,-1.41340265,-1.01088859|H,-1.8274183,-2.50331265,- 0.07854459|H,-3.7630803,-1.23170565,0.84851941|H,-3.7632763,1.23195435 ,0.84777741|H,-1.8275523,2.50330635,-0.07952659|H,1.1341147,1.09240735 ,-1.78331159|H,1.1339657,-1.09254365,-1.78326059|S,1.7673167,-0.000046 65,0.35037041|O,3.0821617,-0.00007665,-0.20083659|O,1.3784947,0.000383 35,1.72017641|H,0.5579977,2.46553435,-0.77821459|H,0.5576997,-2.465750 65,-0.77829359||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=3 .198e-009|RMSF=1.477e-005|Dipole=-1.2678844,-0.0004664,-0.7680171|PG=C 01 [X(C8H8O2S1)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 22:54:07 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\ksg115 ex2 chelo ts opt pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6995833,0.72983435,-0.66538759 C,0,-0.6996433,-0.73001465,-0.66533359 C,0,-1.8452143,-1.41356365,-0.07865759 C,0,-2.8964103,-0.72392265,0.42647441 C,0,-2.8964703,0.72405435,0.42615441 C,0,-1.8452373,1.41355635,-0.07910559 C,0,0.4416507,1.41318335,-1.01082859 C,0,0.4414057,-1.41340265,-1.01088859 H,0,-1.8274183,-2.50331265,-0.07854459 H,0,-3.7630803,-1.23170565,0.84851941 H,0,-3.7632763,1.23195435,0.84777741 H,0,-1.8275523,2.50330635,-0.07952659 H,0,1.1341147,1.09240735,-1.78331159 H,0,1.1339657,-1.09254365,-1.78326059 S,0,1.7673167,-0.00004665,0.35037041 O,0,3.0821617,-0.00007665,-0.20083659 O,0,1.3784947,0.00038335,1.72017641 H,0,0.5579977,2.46553435,-0.77821459 H,0,0.5576997,-2.46575065,-0.77829359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3742 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3683 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4793 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9774 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.82 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3765 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9755 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8186 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3785 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4142 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1416 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4367 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5935 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6239 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.782 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5933 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7821 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.624 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4137 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.142 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4367 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1581 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3549 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1914 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.7766 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 113.3242 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.159 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3499 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.1916 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.7804 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.3263 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2816 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9935 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.1014 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.5741 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.995 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.1032 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.5938 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2888 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 84.4233 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.2895 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 84.4259 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.3094 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.591 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0164 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7479 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7221 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0094 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4436 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5453 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0141 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9748 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8402 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4422 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9507 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7783 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9393 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4309 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.464 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5158 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0269 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9528 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.817 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4476 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9553 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.8092 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9261 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4185 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4886 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8077 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5333 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1704 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0098 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7278 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7049 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.013 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4945 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5369 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.7986 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1701 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.3943 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1548 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.6246 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -58.5655 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 175.448 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -157.7915 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) -81.3217 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) 66.4882 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4002 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1617 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6282 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5345 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -175.4522 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 157.7863 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) 81.3199 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) -66.5175 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699583 0.729834 -0.665388 2 6 0 -0.699643 -0.730015 -0.665334 3 6 0 -1.845214 -1.413564 -0.078658 4 6 0 -2.896410 -0.723923 0.426474 5 6 0 -2.896470 0.724054 0.426154 6 6 0 -1.845237 1.413556 -0.079106 7 6 0 0.441651 1.413183 -1.010829 8 6 0 0.441406 -1.413403 -1.010889 9 1 0 -1.827418 -2.503313 -0.078545 10 1 0 -3.763080 -1.231706 0.848519 11 1 0 -3.763276 1.231954 0.847777 12 1 0 -1.827552 2.503306 -0.079527 13 1 0 1.134115 1.092407 -1.783312 14 1 0 1.133966 -1.092544 -1.783261 15 16 0 1.767317 -0.000047 0.350370 16 8 0 3.082162 -0.000077 -0.200837 17 8 0 1.378495 0.000383 1.720176 18 1 0 0.557998 2.465534 -0.778215 19 1 0 0.557700 -2.465751 -0.778294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500175 1.457313 0.000000 4 C 2.851600 2.453134 1.354908 0.000000 5 C 2.453122 2.851616 2.435033 1.447977 0.000000 6 C 1.457301 2.500189 2.827120 2.435034 1.354914 7 C 1.374304 2.452594 3.753557 4.216125 3.699036 8 C 2.452487 1.374198 2.469349 3.698974 4.216068 9 H 3.474138 2.181922 1.089894 2.136356 3.437076 10 H 3.940123 3.453707 2.137976 1.089533 2.180459 11 H 3.453695 3.940136 3.396470 2.180460 1.089532 12 H 2.181914 3.474149 3.916910 3.437077 2.136361 13 H 2.177995 2.816694 4.249957 4.942402 4.611186 14 H 2.816488 2.177914 3.447352 4.611154 4.942262 15 S 2.765879 2.765936 3.902880 4.720184 4.720273 16 O 3.879455 3.879512 5.127564 6.054816 6.054876 17 O 3.246756 3.246967 3.953144 4.524721 4.524767 18 H 2.146368 3.435977 4.616515 4.853540 4.051741 19 H 3.435880 2.146264 2.714882 4.051704 4.853539 6 7 8 9 10 6 C 0.000000 7 C 2.469406 0.000000 8 C 3.753485 2.826586 0.000000 9 H 3.916910 4.621338 2.684163 0.000000 10 H 3.396472 5.303996 4.600882 2.494638 0.000000 11 H 2.137982 4.600942 5.303952 4.307881 2.463660 12 H 1.089894 2.684208 4.621278 5.006619 4.307883 13 H 3.447317 1.085879 2.712115 4.960455 6.025824 14 H 4.249745 2.711940 1.085886 3.696772 5.561177 15 S 3.902982 2.368010 2.368257 4.401412 5.687744 16 O 5.127615 3.102529 3.102784 5.512270 7.033875 17 O 3.953090 3.214354 3.214909 4.447670 5.358509 18 H 2.714949 1.084015 3.887658 5.556005 5.915029 19 H 4.616491 3.887630 1.084002 2.485930 4.778967 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.561164 3.696619 0.000000 14 H 6.025664 4.960185 2.184951 0.000000 15 S 5.687943 4.401667 2.479314 2.479327 0.000000 16 O 7.034025 5.512435 2.737268 2.737338 1.425709 17 O 5.358699 4.447729 3.677862 3.678091 1.423921 18 H 4.779014 2.486049 1.796555 3.741895 2.969048 19 H 5.915062 5.556008 3.742032 1.796591 2.969302 16 17 18 19 16 O 0.000000 17 O 2.567639 0.000000 18 H 3.575473 3.604461 0.000000 19 H 3.575740 3.605256 4.931285 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656035 -0.729835 -0.645278 2 6 0 0.656095 0.730014 -0.645224 3 6 0 1.801666 1.413563 -0.058548 4 6 0 2.852862 0.723922 0.446584 5 6 0 2.852922 -0.724055 0.446264 6 6 0 1.801689 -1.413557 -0.058996 7 6 0 -0.485199 -1.413184 -0.990719 8 6 0 -0.484954 1.413402 -0.990779 9 1 0 1.783870 2.503312 -0.058435 10 1 0 3.719532 1.231705 0.868629 11 1 0 3.719728 -1.231955 0.867887 12 1 0 1.784004 -2.503307 -0.059417 13 1 0 -1.177663 -1.092408 -1.763202 14 1 0 -1.177514 1.092543 -1.763151 15 16 0 -1.810865 0.000046 0.370480 16 8 0 -3.125710 0.000076 -0.180727 17 8 0 -1.422043 -0.000384 1.740286 18 1 0 -0.601546 -2.465535 -0.758105 19 1 0 -0.601248 2.465750 -0.758184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052569 0.7010984 0.6546102 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239726650734 -1.379188154041 -1.219398656628 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 1.239839914737 1.379526651331 -1.219296611417 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 3.404655314528 2.671247153563 -0.110639642680 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 5.391127922996 1.368014619649 0.843921498277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391241425157 -1.368265357063 0.843316785914 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404699009777 -2.671235391238 -0.111486239987 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 C7 Shell 7 SP 6 bf 25 - 28 -0.916893006836 -2.670530710692 -1.872187541698 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 C8 Shell 8 SP 6 bf 29 - 32 -0.916430255438 2.670942720376 -1.872300925266 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 H9 Shell 9 S 6 bf 33 - 33 3.371025659014 4.730574315692 -0.110426103627 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 H10 Shell 10 S 6 bf 34 - 34 7.028896828996 2.327585495567 1.641470964031 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 H11 Shell 11 S 6 bf 35 - 35 7.029267417097 -2.328057188962 1.640068787240 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 H12 Shell 12 S 6 bf 36 - 36 3.371279292370 -4.730564445999 -0.112281814689 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.225460349991 -2.064351977404 -3.331968854008 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 -2.225178959750 2.064607026383 -3.331872477975 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.422038806261 0.000086843511 0.700105780660 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.906735763457 0.000143427606 -0.341524491870 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 O17 Shell 17 SP 6 bf 52 - 55 -2.687271711785 -0.000725706881 3.288663975843 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 H18 Shell 18 S 6 bf 56 - 56 -1.136756887029 -4.659185905890 -1.432610787023 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 H19 Shell 19 S 6 bf 57 - 57 -1.136194152525 4.659592227342 -1.432760075387 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 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7099556061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\chelotropic\ksg115 ex2 chelo ts opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174883737E-02 A.U. after 2 cycles NFock= 1 Conv=0.47D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.61D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.83D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.73D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.72D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.12D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.44D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30214 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 1 1 C 1S 0.06066 0.41300 -0.05955 -0.25017 -0.30087 2 1PX -0.02543 0.02948 -0.00346 0.18553 -0.00020 3 1PY 0.01003 0.06035 -0.00581 -0.02714 0.20439 4 1PZ 0.00350 0.03335 0.00417 0.06582 -0.01894 5 2 C 1S 0.06066 0.41306 -0.05958 -0.25040 0.30062 6 1PX -0.02542 0.02945 -0.00345 0.18557 0.00030 7 1PY -0.01003 -0.06032 0.00580 0.02697 0.20443 8 1PZ 0.00349 0.03335 0.00417 0.06584 0.01901 9 3 C 1S 0.01806 0.32677 -0.04898 0.17452 0.38233 10 1PX -0.00965 -0.01727 -0.00022 0.15223 -0.03730 11 1PY -0.00713 -0.11650 0.01663 -0.06356 -0.00331 12 1PZ -0.00276 -0.00817 0.00172 0.06944 -0.01754 13 4 C 1S 0.00848 0.29619 -0.04779 0.38775 0.17287 14 1PX -0.00569 -0.09897 0.01416 -0.03794 -0.07632 15 1PY -0.00161 -0.04476 0.00722 -0.06447 0.11987 16 1PZ -0.00227 -0.04784 0.00738 -0.01981 -0.03664 17 5 C 1S 0.00847 0.29618 -0.04779 0.38782 -0.17265 18 1PX -0.00569 -0.09897 0.01416 -0.03799 0.07632 19 1PY 0.00162 0.04478 -0.00723 0.06442 0.11990 20 1PZ -0.00227 -0.04781 0.00737 -0.01979 0.03668 21 6 C 1S 0.01806 0.32673 -0.04897 0.17472 -0.38228 22 1PX -0.00965 -0.01726 -0.00023 0.15219 0.03742 23 1PY 0.00713 0.11650 -0.01663 0.06354 -0.00330 24 1PZ -0.00276 -0.00813 0.00171 0.06942 0.01758 25 7 C 1S 0.06749 0.19931 -0.05038 -0.31626 -0.30288 26 1PX -0.00851 0.08852 0.00022 -0.05474 -0.09982 27 1PY 0.02723 0.06518 -0.01343 -0.07967 0.00179 28 1PZ 0.01848 0.02933 0.00668 -0.00868 -0.03427 29 8 C 1S 0.06747 0.19940 -0.05042 -0.31654 0.30264 30 1PX -0.00849 0.08854 0.00021 -0.05481 0.09977 31 1PY -0.02722 -0.06520 0.01343 0.07969 0.00186 32 1PZ 0.01847 0.02935 0.00667 -0.00872 0.03429 33 9 H 1S 0.00608 0.09962 -0.01538 0.04579 0.17473 34 10 H 1S 0.00150 0.08382 -0.01416 0.14411 0.06977 35 11 H 1S 0.00150 0.08382 -0.01416 0.14414 -0.06968 36 12 H 1S 0.00608 0.09960 -0.01537 0.04588 -0.17471 37 13 H 1S 0.03844 0.06962 -0.03630 -0.14299 -0.09392 38 14 H 1S 0.03843 0.06965 -0.03631 -0.14309 0.09379 39 15 S 1S 0.63390 -0.02778 -0.00744 -0.02249 -0.00001 40 1PX -0.15143 0.12073 0.30231 -0.09625 -0.00004 41 1PY -0.00008 0.00000 -0.00009 -0.00002 0.04853 42 1PZ 0.14318 0.00139 0.36670 0.07494 0.00005 43 1D 0 0.04156 0.00557 0.07699 0.00422 0.00000 44 1D+1 0.07307 -0.01519 -0.00933 0.01605 0.00001 45 1D-1 -0.00003 0.00000 -0.00003 0.00000 -0.00366 46 1D+2 0.05203 -0.01259 -0.04377 0.00717 0.00000 47 1D-2 -0.00001 0.00000 -0.00001 0.00000 0.00447 48 16 O 1S 0.42850 -0.15829 -0.57017 0.08783 0.00003 49 1PX 0.22780 -0.04861 -0.17943 0.00867 0.00000 50 1PY -0.00002 0.00000 -0.00001 0.00000 0.01147 51 1PZ 0.12379 -0.03187 -0.04362 0.03046 0.00002 52 17 O 1S 0.44564 0.02135 0.58785 0.06685 0.00006 53 1PX -0.09693 0.01912 -0.02874 -0.02636 -0.00002 54 1PY 0.00007 0.00000 0.00006 0.00000 0.01147 55 1PZ -0.24613 -0.00874 -0.18223 -0.00623 0.00000 56 18 H 1S 0.02308 0.06505 -0.01685 -0.10623 -0.14083 57 19 H 1S 0.02307 0.06509 -0.01686 -0.10635 0.14075 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13121 -0.19803 -0.20642 -0.21134 -0.02942 2 1PX -0.15858 -0.21373 0.04183 -0.13355 0.03363 3 1PY -0.08663 -0.07074 -0.31044 0.12608 0.04745 4 1PZ -0.05863 -0.08260 0.03362 -0.06267 0.05930 5 2 C 1S -0.13113 -0.19803 -0.20640 0.21132 -0.02968 6 1PX 0.15857 -0.21371 0.04185 0.13360 0.03345 7 1PY -0.08667 0.07076 0.31045 0.12598 -0.04761 8 1PZ 0.05867 -0.08263 0.03367 0.06283 0.05922 9 3 C 1S 0.28207 -0.18682 0.29077 0.12659 0.03956 10 1PX 0.16700 0.14967 0.01805 -0.26164 0.01103 11 1PY -0.01300 0.01753 0.19787 0.01173 -0.01228 12 1PZ 0.07694 0.07986 0.01357 -0.13105 0.01564 13 4 C 1S 0.28036 0.29488 -0.10221 -0.24445 -0.03369 14 1PX -0.06411 0.15315 -0.10913 -0.06758 -0.05672 15 1PY 0.18576 -0.11617 0.20261 -0.15083 0.03135 16 1PZ -0.03181 0.07637 -0.05051 -0.03391 -0.02279 17 5 C 1S -0.28043 0.29487 -0.10218 0.24441 -0.03399 18 1PX 0.06407 0.15314 -0.10913 0.06754 -0.05681 19 1PY 0.18573 0.11616 -0.20261 -0.15085 -0.03116 20 1PZ 0.03187 0.07641 -0.05058 0.03380 -0.02284 21 6 C 1S -0.28204 -0.18683 0.29077 -0.12657 0.03972 22 1PX -0.16706 0.14966 0.01809 0.26165 0.01072 23 1PY -0.01297 -0.01756 -0.19787 0.01173 0.01226 24 1PZ -0.07693 0.07984 0.01351 0.13103 0.01548 25 7 C 1S 0.35977 0.28083 0.16838 0.24334 -0.08847 26 1PX 0.03076 -0.10640 -0.06142 -0.20061 -0.06981 27 1PY -0.00312 -0.01004 -0.17413 -0.06878 0.05503 28 1PZ 0.00223 -0.04932 -0.01182 -0.08757 0.04786 29 8 C 1S -0.35972 0.28079 0.16836 -0.24347 -0.08812 30 1PX -0.03076 -0.10641 -0.06140 0.20054 -0.07007 31 1PY -0.00314 0.01005 0.17416 -0.06886 -0.05491 32 1PZ -0.00223 -0.04933 -0.01179 0.08768 0.04771 33 9 H 1S 0.11678 -0.07304 0.24978 0.06683 0.00920 34 10 H 1S 0.13796 0.18816 -0.05355 -0.19402 -0.03986 35 11 H 1S -0.13800 0.18815 -0.05353 0.19397 -0.04010 36 12 H 1S -0.11677 -0.07304 0.24977 -0.06685 0.00929 37 13 H 1S 0.14829 0.19274 0.08305 0.20664 -0.02100 38 14 H 1S -0.14826 0.19272 0.08301 -0.20669 -0.02070 39 15 S 1S 0.00001 0.09477 0.00696 0.00032 0.50448 40 1PX 0.00002 0.08008 -0.00409 0.00006 0.06769 41 1PY -0.06995 -0.00002 -0.00001 -0.09162 0.00009 42 1PZ -0.00004 -0.07202 -0.00408 -0.00006 -0.05750 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29 8 C 1S 1.13336 30 1PX 1.05871 31 1PY 1.13170 32 1PZ 1.08877 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82429 38 14 H 1S 0.82429 39 15 S 1S 1.80189 40 1PX 0.81614 41 1PY 0.75529 42 1PZ 0.80752 43 1D 0 0.10738 44 1D+1 0.20232 45 1D-1 0.05506 46 1D+2 0.06769 47 1D-2 0.04649 48 16 O 1S 1.87419 49 1PX 1.51527 50 1PY 1.64437 51 1PZ 1.63901 52 17 O 1S 1.87480 53 1PX 1.66808 54 1PY 1.63612 55 1PZ 1.46485 56 18 H 1S 0.83411 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948823 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172155 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125534 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125490 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172202 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412667 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412546 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849770 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844511 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824288 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824292 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659794 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672828 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643856 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834112 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834122 Mulliken charges: 1 1 C 0.051284 2 C 0.051177 3 C -0.172155 4 C -0.125534 5 C -0.125490 6 C -0.172202 7 C -0.412667 8 C -0.412546 9 H 0.155482 10 H 0.150230 11 H 0.150226 12 H 0.155489 13 H 0.175712 14 H 0.175708 15 S 1.340206 16 O -0.672828 17 O -0.643856 18 H 0.165888 19 H 0.165878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051284 2 C 0.051177 3 C -0.016673 4 C 0.024696 5 C 0.024736 6 C -0.016712 7 C -0.071067 8 C -0.070961 15 S 1.340206 16 O -0.672828 17 O -0.643856 APT charges: 1 1 C -0.081779 2 C -0.081982 3 C -0.166452 4 C -0.161608 5 C -0.161472 6 C -0.166554 7 C -0.265045 8 C -0.264721 9 H 0.178999 10 H 0.190460 11 H 0.190464 12 H 0.179005 13 H 0.123331 14 H 0.123296 15 S 1.671408 16 O -0.955678 17 O -0.792315 18 H 0.220302 19 H 0.220276 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081779 2 C -0.081982 3 C 0.012547 4 C 0.028853 5 C 0.028992 6 C 0.012451 7 C 0.078588 8 C 0.078850 15 S 1.671408 16 O -0.955678 17 O -0.792315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2226 Y= 0.0012 Z= -1.9521 Tot= 3.7678 N-N= 3.377099556061D+02 E-N=-6.035187804536D+02 KE=-3.434125430160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179090 -0.911275 2 O -1.109521 -1.101029 3 O -1.091801 -0.871276 4 O -1.031671 -1.024889 5 O -0.997345 -1.002875 6 O -0.910151 -0.910252 7 O -0.858966 -0.859471 8 O -0.782184 -0.777061 9 O -0.736734 -0.735606 10 O -0.731248 -0.607856 11 O -0.640870 -0.624415 12 O -0.619888 -0.575830 13 O -0.601203 -0.606870 14 O -0.554948 -0.472062 15 O -0.552545 -0.403017 16 O -0.541595 -0.426838 17 O -0.537172 -0.519985 18 O -0.532717 -0.426730 19 O -0.521928 -0.533830 20 O -0.512251 -0.481281 21 O -0.481914 -0.442150 22 O -0.466790 -0.448289 23 O -0.443618 -0.438848 24 O -0.435137 -0.269254 25 O -0.431655 -0.268676 26 O -0.415212 -0.381835 27 O -0.398907 -0.404885 28 O -0.329457 -0.296947 29 O -0.329420 -0.347294 30 V -0.054835 -0.293526 31 V -0.015583 -0.176800 32 V 0.016254 -0.263509 33 V 0.027783 -0.230606 34 V 0.046726 -0.097482 35 V 0.082052 -0.238586 36 V 0.102054 -0.037311 37 V 0.130767 -0.214238 38 V 0.134063 -0.206935 39 V 0.148556 -0.229269 40 V 0.159655 -0.195991 41 V 0.169943 -0.217918 42 V 0.175806 -0.197587 43 V 0.183569 -0.207575 44 V 0.196622 -0.235354 45 V 0.197518 -0.222735 46 V 0.201915 -0.240597 47 V 0.204243 -0.244142 48 V 0.208174 -0.268423 49 V 0.213879 -0.230401 50 V 0.215101 -0.230318 51 V 0.215316 -0.232409 52 V 0.220598 -0.224951 53 V 0.289555 -0.077353 54 V 0.292965 -0.123734 55 V 0.301244 -0.085618 56 V 0.302142 -0.106759 57 V 0.337442 -0.036246 Total kinetic energy from orbitals=-3.434125430160D+01 Exact polarizability: 160.766 0.007 107.376 19.768 -0.005 61.757 Approx polarizability: 131.053 -0.004 83.328 27.290 -0.003 56.605 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 --- -486.2976 -2.9636 -1.7351 -0.3270 -0.0181 0.6024 Low frequencies --- 1.0095 73.6172 77.6809 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2166472 77.7309261 29.4621335 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 -- -486.2976 73.6172 77.6808 Red. masses -- 5.9695 7.6311 6.2000 Frc consts -- 0.8317 0.0244 0.0220 IR Inten -- 10.1626 3.4685 1.6027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.06 -0.04 0.12 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.13 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 18 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 19 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9402 149.8891 165.3139 Red. masses -- 6.5321 10.1552 4.0983 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4779 4.9876 16.5464 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 19 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.5857 241.3731 287.6087 Red. masses -- 5.2900 13.2007 3.8458 Frc consts -- 0.1614 0.4531 0.1874 IR Inten -- 5.2499 83.7298 24.9322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.38 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 18 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 19 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.1511 410.2100 442.4952 Red. masses -- 3.6339 2.5418 2.6367 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4968 0.5069 0.9957 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.07 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.12 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 19 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 13 14 15 A A A Frequencies -- 449.2284 486.3164 558.3672 Red. masses -- 2.9825 4.8319 6.7790 Frc consts -- 0.3546 0.6733 1.2452 IR Inten -- 47.0798 0.3607 1.1514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.02 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.06 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 19 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 17 18 A A A Frequencies -- 708.2277 729.3825 741.2871 Red. masses -- 3.1353 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3479 IR Inten -- 0.0286 3.3475 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 0.22 -0.13 -0.45 19 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0114 820.6285 859.5405 Red. masses -- 1.2593 5.6163 2.7387 Frc consts -- 0.4904 2.2284 1.1922 IR Inten -- 73.9695 2.3855 6.3402 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 18 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 19 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 22 23 24 A A A Frequencies -- 894.3050 944.5385 955.8659 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1306 5.6601 7.1847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.04 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.02 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.12 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 19 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 25 26 27 A A A Frequencies -- 956.6744 976.2061 985.6453 Red. masses -- 1.6689 2.9074 1.6946 Frc consts -- 0.8999 1.6324 0.9700 IR Inten -- 21.3097 194.9461 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 -0.01 0.01 -0.03 -0.02 0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 0.04 0.00 -0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 -0.02 0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 -0.05 -0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 -0.15 -0.01 0.33 13 1 0.04 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.07 0.00 -0.04 0.19 0.00 0.10 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 18 1 0.18 -0.05 -0.08 -0.02 0.15 0.39 0.06 0.00 0.02 19 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1650 1049.1312 1103.5441 Red. masses -- 1.7297 1.1966 1.8016 Frc consts -- 1.0711 0.7760 1.2927 IR Inten -- 38.2920 2.1890 3.3051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 0.04 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 -0.15 -0.36 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 19 1 0.25 0.14 -0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0191 1193.3641 1223.2241 Red. masses -- 1.3488 1.0583 17.7472 Frc consts -- 1.0786 0.8880 15.6456 IR Inten -- 11.2449 1.5614 220.8513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 19 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8275 1304.7144 1314.1329 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0137 13.4143 55.9850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.01 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 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 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 19 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 37 38 39 A A A Frequencies -- 1354.7748 1381.9730 1449.3479 Red. masses -- 2.0056 1.9510 6.6483 Frc consts -- 2.1688 2.1954 8.2283 IR Inten -- 0.1103 1.8969 28.9245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 19 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 40 41 42 A A A Frequencies -- 1532.5791 1640.7258 1652.0585 Red. masses -- 7.0191 9.5786 9.8628 Frc consts -- 9.7135 15.1924 15.8599 IR Inten -- 73.2886 3.5661 2.3249 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.15 0.07 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 0.00 -0.29 0.21 -0.14 4 6 0.08 -0.03 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.30 -0.19 0.11 0.13 -0.08 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 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 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 19 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 43 44 45 A A A Frequencies -- 1729.2889 2698.7372 2702.1422 Red. masses -- 9.5880 1.0940 1.0953 Frc consts -- 16.8932 4.6943 4.7117 IR Inten -- 0.4878 17.2544 90.0157 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 8 6 0.02 -0.02 0.01 0.03 0.04 0.04 0.03 0.04 0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.43 -0.38 0.14 -0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 -0.06 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0352 2748.4169 2753.7098 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5637 53.0916 58.9664 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 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.32 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 19 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0187 2761.6583 2770.5951 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 420.9639 249.4610 21.1747 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 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 9 1 0.00 -0.16 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 10 1 -0.11 -0.06 -0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 14 1 0.23 0.11 0.25 0.11 0.05 0.12 0.23 0.11 0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 1 -0.07 -0.56 0.12 0.03 0.22 -0.05 0.06 0.52 -0.12 19 1 0.07 -0.55 -0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.004982574.162552756.97098 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 0.00005 Z -0.02125 -0.00005 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00526 0.70110 0.65461 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55387 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.92 111.77 140.91 215.66 237.85 (Kelvin) 327.44 347.28 413.80 526.81 590.20 636.65 646.34 699.70 803.36 1018.98 1049.42 1066.55 1169.74 1180.70 1236.69 1286.70 1358.98 1375.28 1376.44 1404.54 1418.12 1474.98 1509.46 1587.75 1676.20 1716.98 1759.94 1825.56 1877.19 1890.74 1949.22 1988.35 2085.29 2205.04 2360.64 2376.94 2488.06 3882.88 3887.78 3948.05 3954.35 3961.97 3972.49 3973.41 3986.26 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095058 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.334 100.783 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.282 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.949 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188967D-43 -43.723615 -100.677343 Total V=0 0.614783D+17 16.788722 38.657460 Vib (Bot) 0.243988D-57 -57.612632 -132.657987 Vib (Bot) 1 0.280015D+01 0.447181 1.029673 Vib (Bot) 2 0.265209D+01 0.423588 0.975348 Vib (Bot) 3 0.209627D+01 0.321446 0.740157 Vib (Bot) 4 0.135284D+01 0.131245 0.302204 Vib (Bot) 5 0.122089D+01 0.086677 0.199581 Vib (Bot) 6 0.866335D+00 -0.062314 -0.143484 Vib (Bot) 7 0.811847D+00 -0.090526 -0.208444 Vib (Bot) 8 0.665772D+00 -0.176674 -0.406808 Vib (Bot) 9 0.498526D+00 -0.302312 -0.696100 Vib (Bot) 10 0.431229D+00 -0.365292 -0.841116 Vib (Bot) 11 0.389897D+00 -0.409051 -0.941874 Vib (Bot) 12 0.381976D+00 -0.417963 -0.962396 Vib (Bot) 13 0.342037D+00 -0.465927 -1.072837 Vib (Bot) 14 0.278794D+00 -0.554716 -1.277282 Vib (V=0) 0.793788D+03 2.899704 6.676816 Vib (V=0) 1 0.334444D+01 0.524324 1.207300 Vib (V=0) 2 0.319881D+01 0.504988 1.162779 Vib (V=0) 3 0.265507D+01 0.424076 0.976471 Vib (V=0) 4 0.194228D+01 0.288312 0.663862 Vib (V=0) 5 0.181931D+01 0.259906 0.598457 Vib (V=0) 6 0.150027D+01 0.176169 0.405644 Vib (V=0) 7 0.145346D+01 0.162404 0.373950 Vib (V=0) 8 0.133262D+01 0.124706 0.287145 Vib (V=0) 9 0.120607D+01 0.081371 0.187363 Vib (V=0) 10 0.116027D+01 0.064560 0.148654 Vib (V=0) 11 0.113405D+01 0.054632 0.125795 Vib (V=0) 12 0.112921D+01 0.052775 0.121519 Vib (V=0) 13 0.110580D+01 0.043675 0.100566 Vib (V=0) 14 0.107247D+01 0.030387 0.069968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904697D+06 5.956503 13.715355 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038185 0.000037524 -0.000014985 2 6 -0.000030216 0.000024698 0.000016044 3 6 -0.000017571 -0.000007359 0.000008520 4 6 0.000006629 -0.000012866 0.000002177 5 6 0.000008823 0.000014499 -0.000001286 6 6 -0.000020768 0.000004024 0.000005642 7 6 -0.000042227 -0.000011321 -0.000008398 8 6 0.000038211 -0.000034501 -0.000025812 9 1 -0.000001756 -0.000000071 -0.000002292 10 1 -0.000001949 -0.000000519 -0.000003352 11 1 -0.000000207 0.000000681 0.000000257 12 1 0.000001150 0.000000199 0.000003436 13 1 0.000001982 -0.000008750 0.000002285 14 1 0.000000248 0.000000659 -0.000001168 15 16 0.000013960 0.000009074 0.000017308 16 8 0.000001974 -0.000001926 0.000003154 17 8 0.000001776 -0.000004302 0.000003740 18 1 -0.000002823 -0.000004042 -0.000001373 19 1 0.000004578 -0.000005701 -0.000003898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042227 RMS 0.000014772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053885 RMS 0.000007728 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04095 0.00609 0.00667 0.00730 0.00845 Eigenvalues --- 0.00852 0.01084 0.01490 0.01655 0.01703 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03589 Eigenvalues --- 0.03694 0.04568 0.06615 0.07902 0.10307 Eigenvalues --- 0.10512 0.10923 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14917 0.15920 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30576 0.35683 0.38933 0.42782 Eigenvalues --- 0.49750 0.52279 0.55790 0.59533 0.63731 Eigenvalues --- 0.70387 Eigenvalue 1 is -4.10D-02 should be greater than 0.000000 Eigenvector: R14 R17 D9 D19 D12 1 -0.52916 -0.52906 0.29150 -0.29143 0.24292 D22 R20 R19 A29 R3 1 -0.24287 -0.11453 -0.11449 0.10810 0.09877 Angle between quadratic step and forces= 70.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018415 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00001 0.00000 0.00009 0.00009 2.75880 R2 2.75390 0.00002 0.00000 0.00006 0.00006 2.75396 R3 2.59706 -0.00003 0.00000 -0.00013 -0.00013 2.59693 R4 2.75392 0.00002 0.00000 0.00004 0.00004 2.75396 R5 2.59686 0.00005 0.00000 0.00007 0.00007 2.59693 R6 2.56041 0.00000 0.00000 -0.00002 -0.00002 2.56038 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00005 0.00005 2.73633 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 -0.00001 0.00000 -0.00003 -0.00003 2.56038 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05201 0.00000 0.00000 0.00001 0.00001 2.05202 R14 4.47489 0.00002 0.00000 0.00050 0.00050 4.47539 R15 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05202 R17 4.47536 0.00001 0.00000 0.00003 0.00003 4.47539 R18 2.04847 0.00001 0.00000 0.00001 0.00001 2.04847 R19 4.68523 0.00000 0.00000 0.00016 0.00016 4.68538 R20 4.68525 0.00001 0.00000 0.00013 0.00013 4.68538 R21 2.69420 0.00000 0.00000 0.00000 0.00000 2.69420 R22 2.69082 0.00000 0.00000 0.00001 0.00001 2.69083 A1 2.05909 0.00000 0.00000 -0.00002 -0.00002 2.05907 A2 2.09125 0.00000 0.00000 -0.00005 -0.00005 2.09120 A3 2.11842 0.00000 0.00000 0.00007 0.00007 2.11849 A4 2.05906 0.00000 0.00000 0.00001 0.00001 2.05907 A5 2.09123 -0.00001 0.00000 -0.00003 -0.00003 2.09120 A6 2.11845 0.00001 0.00000 0.00003 0.00003 2.11849 A7 2.11908 0.00000 0.00000 -0.00002 -0.00002 2.11906 A8 2.04451 0.00000 0.00000 0.00000 0.00000 2.04451 A9 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A10 2.10475 0.00000 0.00000 0.00002 0.00002 2.10477 A11 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A12 2.05568 0.00000 0.00000 -0.00002 -0.00002 2.05567 A13 2.10475 0.00000 0.00000 0.00002 0.00002 2.10477 A14 2.05569 0.00000 0.00000 -0.00002 -0.00002 2.05567 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A16 2.11907 0.00000 0.00000 -0.00001 -0.00001 2.11906 A17 2.04451 0.00000 0.00000 -0.00001 -0.00001 2.04451 A18 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A19 2.16697 0.00000 0.00000 -0.00003 -0.00003 2.16694 A20 1.59444 0.00001 0.00000 -0.00006 -0.00006 1.59438 A21 2.11519 -0.00001 0.00000 0.00005 0.00005 2.11524 A22 1.95087 0.00001 0.00000 0.00004 0.00004 1.95091 A23 1.97788 0.00000 0.00000 0.00001 0.00001 1.97789 A24 2.16698 0.00000 0.00000 -0.00004 -0.00004 2.16694 A25 1.59436 -0.00001 0.00000 0.00003 0.00003 1.59438 A26 2.11519 0.00001 0.00000 0.00004 0.00004 2.11524 A27 1.95094 0.00000 0.00000 -0.00002 -0.00002 1.95091 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A29 1.27900 0.00000 0.00000 -0.00012 -0.00012 1.27888 A30 1.18671 0.00000 0.00000 -0.00015 -0.00015 1.18656 A31 1.86927 0.00000 0.00000 0.00011 0.00011 1.86938 A32 1.98224 0.00000 0.00000 0.00017 0.00017 1.98241 A33 1.18674 -0.00001 0.00000 -0.00018 -0.00018 1.18656 A34 1.86930 0.00000 0.00000 0.00008 0.00008 1.86938 A35 1.98259 0.00000 0.00000 -0.00017 -0.00017 1.98241 A36 0.91261 0.00000 0.00000 -0.00019 -0.00019 0.91242 A37 1.47346 0.00000 0.00000 0.00017 0.00017 1.47363 A38 2.43106 0.00000 0.00000 0.00016 0.00016 2.43122 A39 1.47351 0.00000 0.00000 0.00012 0.00012 1.47363 A40 2.43141 0.00000 0.00000 -0.00019 -0.00019 2.43122 A41 2.24434 0.00000 0.00000 -0.00007 -0.00007 2.24426 D1 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D2 -2.96266 0.00000 0.00000 0.00017 0.00017 -2.96249 D3 2.96221 0.00000 0.00000 0.00028 0.00028 2.96249 D4 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D5 -0.02520 0.00000 0.00000 -0.00013 -0.00013 -0.02533 D6 3.13366 0.00000 0.00000 -0.00023 -0.00023 3.13342 D7 -2.98476 0.00000 0.00000 -0.00011 -0.00011 -2.98487 D8 0.17409 0.00000 0.00000 -0.00022 -0.00022 0.17388 D9 0.64298 0.00000 0.00000 -0.00038 -0.00038 0.64260 D10 -0.79312 0.00000 0.00000 -0.00016 -0.00016 -0.79328 D11 -2.86148 0.00000 0.00000 -0.00015 -0.00015 -2.86163 D12 -2.68394 0.00000 0.00000 -0.00040 -0.00040 -2.68434 D13 2.16315 0.00000 0.00000 -0.00018 -0.00018 2.16297 D14 0.09479 0.00000 0.00000 -0.00017 -0.00017 0.09462 D15 0.02555 0.00000 0.00000 -0.00022 -0.00022 0.02533 D16 -3.13314 0.00000 0.00000 -0.00028 -0.00028 -3.13342 D17 2.98498 0.00000 0.00000 -0.00011 -0.00011 2.98487 D18 -0.17371 0.00000 0.00000 -0.00017 -0.00017 -0.17388 D19 -0.64258 0.00001 0.00000 -0.00002 -0.00002 -0.64260 D20 0.79321 0.00000 0.00000 0.00007 0.00007 0.79328 D21 2.86156 0.00000 0.00000 0.00007 0.00007 2.86163 D22 2.68448 0.00000 0.00000 -0.00014 -0.00014 2.68434 D23 -2.16292 0.00000 0.00000 -0.00005 -0.00005 -2.16297 D24 -0.09457 0.00000 0.00000 -0.00005 -0.00005 -0.09462 D25 -0.02598 0.00000 0.00000 0.00000 0.00000 -0.02599 D26 3.12078 0.00000 0.00000 -0.00010 -0.00010 3.12068 D27 3.13345 0.00000 0.00000 0.00005 0.00005 3.13350 D28 -0.00297 0.00000 0.00000 -0.00004 -0.00004 -0.00301 D29 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D30 -3.13684 0.00000 0.00000 0.00014 0.00014 -3.13671 D31 3.13644 0.00000 0.00000 0.00026 0.00026 3.13671 D32 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D33 0.02608 0.00000 0.00000 -0.00010 -0.00010 0.02599 D34 -3.13351 0.00000 0.00000 0.00001 0.00001 -3.13350 D35 -3.12062 0.00000 0.00000 -0.00006 -0.00006 -3.12068 D36 0.00297 0.00000 0.00000 0.00005 0.00005 0.00301 D37 0.87955 0.00001 0.00000 0.00016 0.00016 0.87971 D38 1.34661 0.00001 0.00000 0.00016 0.00016 1.34677 D39 2.68125 0.00001 0.00000 0.00019 0.00019 2.68144 D40 -1.02216 0.00001 0.00000 0.00042 0.00042 -1.02174 D41 3.06214 0.00001 0.00000 0.00018 0.00018 3.06233 D42 -2.75398 0.00000 0.00000 0.00019 0.00019 -2.75379 D43 -1.41933 0.00000 0.00000 0.00021 0.00021 -1.41912 D44 1.16044 0.00000 0.00000 0.00045 0.00045 1.16089 D45 -0.87965 0.00001 0.00000 -0.00006 -0.00006 -0.87971 D46 -1.34673 0.00001 0.00000 -0.00004 -0.00004 -1.34677 D47 -2.68132 0.00000 0.00000 -0.00013 -0.00013 -2.68144 D48 1.02162 0.00001 0.00000 0.00012 0.00012 1.02174 D49 -3.06222 0.00000 0.00000 -0.00011 -0.00011 -3.06233 D50 2.75389 0.00000 0.00000 -0.00010 -0.00010 2.75379 D51 1.41930 0.00000 0.00000 -0.00018 -0.00018 1.41912 D52 -1.16095 0.00000 0.00000 0.00006 0.00006 -1.16089 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-3.324105D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3683 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4793 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4793 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9774 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.82 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3765 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9755 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8186 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3785 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4142 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1416 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4367 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5935 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6239 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.782 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5933 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7821 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.624 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4137 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.142 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4367 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1581 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3549 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1914 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7766 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3242 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.159 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3499 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1916 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7804 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3263 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2816 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9935 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.1014 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5741 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.995 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.1032 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.5938 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2888 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.4233 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.2895 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.4259 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.3094 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.591 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0164 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7479 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7221 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0094 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4436 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5453 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0141 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9748 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8402 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4422 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9507 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7783 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9393 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4309 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.464 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5158 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0269 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9528 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.817 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4476 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9553 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8092 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9261 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4185 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4886 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8077 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5333 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1704 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0098 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7278 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7049 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.013 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4945 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5369 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.7986 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1701 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.3943 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1548 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.6246 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5655 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.448 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7915 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) -81.3217 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) 66.4882 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4002 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1617 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6282 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5345 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4522 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7863 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) 81.3199 -DE/DX = 0.0 ! ! D52 D(19,8,15,17) -66.5175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|KSG115|19-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.6995833,0.72983435,-0.66538759|C,-0.69964 33,-0.73001465,-0.66533359|C,-1.8452143,-1.41356365,-0.07865759|C,-2.8 964103,-0.72392265,0.42647441|C,-2.8964703,0.72405435,0.42615441|C,-1. 8452373,1.41355635,-0.07910559|C,0.4416507,1.41318335,-1.01082859|C,0. 4414057,-1.41340265,-1.01088859|H,-1.8274183,-2.50331265,-0.07854459|H ,-3.7630803,-1.23170565,0.84851941|H,-3.7632763,1.23195435,0.84777741| H,-1.8275523,2.50330635,-0.07952659|H,1.1341147,1.09240735,-1.78331159 |H,1.1339657,-1.09254365,-1.78326059|S,1.7673167,-0.00004665,0.3503704 1|O,3.0821617,-0.00007665,-0.20083659|O,1.3784947,0.00038335,1.7201764 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