Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16172. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_opt prodafterRIC_minopt_test1.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 S -1.74744 0.00006 0.16288 O -2.6675 0.00101 -0.95348 O -2.28069 -0.00091 1.50731 C 1.94589 -1.40911 -0.1764 C 0.74311 -0.70964 -0.10599 C 0.74326 0.70965 -0.10491 C 1.94619 1.40897 -0.17425 C 3.15293 0.69774 -0.2425 C 3.15279 -0.69803 -0.24356 H 1.95117 -2.49752 -0.17726 H 1.95169 2.49738 -0.17345 H 4.09511 1.24228 -0.29403 H 4.09485 -1.24268 -0.29593 C -0.60058 -1.34883 -0.01708 H -0.81725 -1.96902 -0.91178 H -0.65749 -2.0653 0.8286 C -0.6003 1.34898 -0.01502 H -0.65705 2.06417 0.83175 H -0.81684 1.97057 -0.90877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4466 estimate D2E/DX2 ! ! R2 R(1,3) 1.4463 estimate D2E/DX2 ! ! R3 R(1,14) 1.7797 estimate D2E/DX2 ! ! R4 R(1,17) 1.7797 estimate D2E/DX2 ! ! R5 R(4,5) 1.3932 estimate D2E/DX2 ! ! R6 R(4,9) 1.4024 estimate D2E/DX2 ! ! R7 R(4,10) 1.0884 estimate D2E/DX2 ! ! R8 R(5,6) 1.4193 estimate D2E/DX2 ! ! R9 R(5,14) 1.4906 estimate D2E/DX2 ! ! R10 R(6,7) 1.3932 estimate D2E/DX2 ! ! R11 R(6,17) 1.4906 estimate D2E/DX2 ! ! R12 R(7,8) 1.4024 estimate D2E/DX2 ! ! R13 R(7,11) 1.0884 estimate D2E/DX2 ! ! R14 R(8,9) 1.3958 estimate D2E/DX2 ! ! R15 R(8,12) 1.0894 estimate D2E/DX2 ! ! R16 R(9,13) 1.0894 estimate D2E/DX2 ! ! R17 R(14,15) 1.11 estimate D2E/DX2 ! ! R18 R(14,16) 1.1098 estimate D2E/DX2 ! ! R19 R(17,18) 1.1098 estimate D2E/DX2 ! ! R20 R(17,19) 1.11 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.8707 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4096 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4096 estimate D2E/DX2 ! ! A4 A(3,1,14) 109.3346 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.3346 estimate D2E/DX2 ! ! A6 A(14,1,17) 98.5693 estimate D2E/DX2 ! ! A7 A(5,4,9) 119.3952 estimate D2E/DX2 ! ! A8 A(5,4,10) 120.4171 estimate D2E/DX2 ! ! A9 A(9,4,10) 120.1876 estimate D2E/DX2 ! ! A10 A(4,5,6) 120.1339 estimate D2E/DX2 ! ! A11 A(4,5,14) 124.4694 estimate D2E/DX2 ! ! A12 A(6,5,14) 115.3948 estimate D2E/DX2 ! ! A13 A(5,6,7) 120.1338 estimate D2E/DX2 ! ! A14 A(5,6,17) 115.3948 estimate D2E/DX2 ! ! A15 A(7,6,17) 124.4695 estimate D2E/DX2 ! ! A16 A(6,7,8) 119.3952 estimate D2E/DX2 ! ! A17 A(6,7,11) 120.4171 estimate D2E/DX2 ! ! A18 A(8,7,11) 120.1876 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.4709 estimate D2E/DX2 ! ! A20 A(7,8,12) 119.5365 estimate D2E/DX2 ! ! A21 A(9,8,12) 119.9926 estimate D2E/DX2 ! ! A22 A(4,9,8) 120.4709 estimate D2E/DX2 ! ! A23 A(4,9,13) 119.5365 estimate D2E/DX2 ! ! A24 A(8,9,13) 119.9926 estimate D2E/DX2 ! ! A25 A(1,14,5) 105.1842 estimate D2E/DX2 ! ! A26 A(1,14,15) 112.2845 estimate D2E/DX2 ! ! A27 A(1,14,16) 112.2847 estimate D2E/DX2 ! ! A28 A(5,14,15) 111.5595 estimate D2E/DX2 ! ! A29 A(5,14,16) 111.6224 estimate D2E/DX2 ! ! A30 A(15,14,16) 104.0929 estimate D2E/DX2 ! ! A31 A(1,17,6) 105.1842 estimate D2E/DX2 ! ! A32 A(1,17,18) 112.2848 estimate D2E/DX2 ! ! A33 A(1,17,19) 112.2846 estimate D2E/DX2 ! ! A34 A(6,17,18) 111.6223 estimate D2E/DX2 ! ! A35 A(6,17,19) 111.5595 estimate D2E/DX2 ! ! A36 A(18,17,19) 104.0928 estimate D2E/DX2 ! ! D1 D(2,1,14,5) 118.9036 estimate D2E/DX2 ! ! D2 D(2,1,14,15) -2.611 estimate D2E/DX2 ! ! D3 D(2,1,14,16) -119.5048 estimate D2E/DX2 ! ! D4 D(3,1,14,5) -109.3254 estimate D2E/DX2 ! ! D5 D(3,1,14,15) 129.16 estimate D2E/DX2 ! ! D6 D(3,1,14,16) 12.2662 estimate D2E/DX2 ! ! D7 D(17,1,14,5) 4.7355 estimate D2E/DX2 ! ! D8 D(17,1,14,15) -116.7791 estimate D2E/DX2 ! ! D9 D(17,1,14,16) 126.3271 estimate D2E/DX2 ! ! D10 D(2,1,17,6) -118.9037 estimate D2E/DX2 ! ! D11 D(2,1,17,18) 119.5049 estimate D2E/DX2 ! ! D12 D(2,1,17,19) 2.611 estimate D2E/DX2 ! ! D13 D(3,1,17,6) 109.3253 estimate D2E/DX2 ! ! D14 D(3,1,17,18) -12.2661 estimate D2E/DX2 ! ! D15 D(3,1,17,19) -129.16 estimate D2E/DX2 ! ! D16 D(14,1,17,6) -4.7355 estimate D2E/DX2 ! ! D17 D(14,1,17,18) -126.327 estimate D2E/DX2 ! ! D18 D(14,1,17,19) 116.7792 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 0.1123 estimate D2E/DX2 ! ! D20 D(9,4,5,14) -179.3593 estimate D2E/DX2 ! ! D21 D(10,4,5,6) 179.9825 estimate D2E/DX2 ! ! D22 D(10,4,5,14) 0.5109 estimate D2E/DX2 ! ! D23 D(5,4,9,8) -0.1128 estimate D2E/DX2 ! ! D24 D(5,4,9,13) 179.8329 estimate D2E/DX2 ! ! D25 D(10,4,9,8) -179.9833 estimate D2E/DX2 ! ! D26 D(10,4,9,13) -0.0376 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D28 D(4,5,6,17) -179.5179 estimate D2E/DX2 ! ! D29 D(14,5,6,7) 179.5178 estimate D2E/DX2 ! ! D30 D(14,5,6,17) 0.0 estimate D2E/DX2 ! ! D31 D(4,5,14,1) 176.0767 estimate D2E/DX2 ! ! D32 D(4,5,14,15) -61.9372 estimate D2E/DX2 ! ! D33 D(4,5,14,16) 54.0546 estimate D2E/DX2 ! ! D34 D(6,5,14,1) -3.4175 estimate D2E/DX2 ! ! D35 D(6,5,14,15) 118.5686 estimate D2E/DX2 ! ! D36 D(6,5,14,16) -125.4396 estimate D2E/DX2 ! ! D37 D(5,6,7,8) -0.1123 estimate D2E/DX2 ! ! D38 D(5,6,7,11) -179.9826 estimate D2E/DX2 ! ! D39 D(17,6,7,8) 179.3594 estimate D2E/DX2 ! ! D40 D(17,6,7,11) -0.5109 estimate D2E/DX2 ! ! D41 D(5,6,17,1) 3.4175 estimate D2E/DX2 ! ! D42 D(5,6,17,18) 125.4396 estimate D2E/DX2 ! ! D43 D(5,6,17,19) -118.5687 estimate D2E/DX2 ! ! D44 D(7,6,17,1) -176.0767 estimate D2E/DX2 ! ! D45 D(7,6,17,18) -54.0546 estimate D2E/DX2 ! ! D46 D(7,6,17,19) 61.9371 estimate D2E/DX2 ! ! D47 D(6,7,8,9) 0.1127 estimate D2E/DX2 ! ! D48 D(6,7,8,12) -179.8328 estimate D2E/DX2 ! ! D49 D(11,7,8,9) 179.9833 estimate D2E/DX2 ! ! D50 D(11,7,8,12) 0.0378 estimate D2E/DX2 ! ! D51 D(7,8,9,4) 0.0001 estimate D2E/DX2 ! ! D52 D(7,8,9,13) -179.9453 estimate D2E/DX2 ! ! D53 D(12,8,9,4) 179.9453 estimate D2E/DX2 ! ! D54 D(12,8,9,13) -0.0001 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 16 0 -1.747441 0.000058 0.162878 2 8 0 -2.667500 0.001005 -0.953475 3 8 0 -2.280693 -0.000911 1.507308 4 6 0 1.945894 -1.409112 -0.176399 5 6 0 0.743111 -0.709642 -0.105993 6 6 0 0.743259 0.709648 -0.104911 7 6 0 1.946189 1.408973 -0.174251 8 6 0 3.152934 0.697737 -0.242497 9 6 0 3.152788 -0.698025 -0.243560 10 1 0 1.951169 -2.497521 -0.177255 11 1 0 1.951691 2.497381 -0.173449 12 1 0 4.095112 1.242276 -0.294033 13 1 0 4.094852 -1.242682 -0.295927 14 6 0 -0.600582 -1.348832 -0.017079 15 1 0 -0.817251 -1.969015 -0.911776 16 1 0 -0.657485 -2.065299 0.828604 17 6 0 -0.600301 1.348981 -0.015023 18 1 0 -0.657053 2.064170 0.831752 19 1 0 -0.816840 1.970574 -0.908773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446635 0.000000 3 O 1.446323 2.490999 0.000000 4 C 3.967568 4.886275 4.762556 0.000000 5 C 2.603616 3.585458 3.499776 1.393163 0.000000 6 C 2.603616 3.585459 3.499776 2.437332 1.419290 7 C 3.967569 4.886276 4.762557 2.818086 2.437332 8 C 4.966363 5.904945 5.751020 2.429018 2.794029 9 C 4.966362 5.904945 5.751019 1.402408 2.413629 10 H 4.475858 5.308225 5.194177 1.088422 2.158933 11 H 4.475859 5.308226 5.194178 3.906498 3.427858 12 H 5.990601 6.907137 6.741011 3.415089 3.883459 13 H 5.990600 6.907136 6.741011 2.158705 3.399173 14 C 1.779656 2.640274 2.638829 2.552167 1.490631 15 H 2.428453 2.702987 3.444860 2.913630 2.161027 16 H 2.428352 3.389038 2.712405 2.866739 2.161700 17 C 1.779655 2.640273 2.638829 3.757157 2.459870 18 H 2.428353 3.389039 2.712405 4.455939 3.245591 19 H 2.428454 2.702988 3.444861 4.426212 3.203351 6 7 8 9 10 6 C 0.000000 7 C 1.393163 0.000000 8 C 2.413629 1.402408 0.000000 9 C 2.794029 2.429017 1.395762 0.000000 10 H 3.427858 3.906498 3.414406 2.164826 0.000000 11 H 2.158934 1.088422 2.164826 3.414406 4.994903 12 H 3.399173 2.158705 1.089439 2.157612 4.312332 13 H 3.883459 3.415089 2.157612 1.089439 2.486781 14 C 2.459871 3.757158 4.281138 3.816101 2.802958 15 H 3.203351 4.426211 4.829272 4.221746 2.912557 16 H 3.245592 4.455940 4.827102 4.187739 2.829071 17 C 1.490631 2.552168 3.816102 4.281138 4.618647 18 H 2.161699 2.866739 4.187738 4.827101 5.350695 19 H 2.161027 2.913631 4.221746 4.829273 5.306681 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.312332 2.484959 0.000000 14 C 4.618647 5.370297 4.704904 0.000000 15 H 5.306681 5.901297 5.003557 1.109980 0.000000 16 H 5.350697 5.898097 4.952371 1.109839 1.750348 17 C 2.802960 4.704906 5.370297 2.697814 3.443883 18 H 2.829072 4.952371 5.898096 3.517426 4.396832 19 H 2.912557 5.003558 5.901298 3.443885 3.939590 16 17 18 19 16 H 0.000000 17 C 3.517426 0.000000 18 H 4.129470 1.109840 0.000000 19 H 4.396833 1.109980 1.750348 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 16 0 1.806412 0.000000 0.017444 2 8 0 2.629498 0.000000 -1.172213 3 8 0 2.450655 0.000000 1.312358 4 6 0 -1.902424 1.409043 -0.009474 5 6 0 -0.697949 0.709645 -0.040835 6 6 0 -0.697949 -0.709646 -0.040835 7 6 0 -1.902425 -1.409043 -0.009474 8 6 0 -3.110668 -0.697881 0.024381 9 6 0 -3.110667 0.697881 0.024382 10 1 0 -1.907796 2.497452 -0.009049 11 1 0 -1.907797 -2.497452 -0.009049 12 1 0 -4.053824 -1.242479 0.051710 13 1 0 -4.053824 1.242480 0.051710 14 6 0 0.648440 1.348907 -0.064556 15 1 0 0.789204 1.969794 -0.973808 16 1 0 0.776114 2.064735 0.773914 17 6 0 0.648440 -1.348907 -0.064556 18 1 0 0.776112 -2.064735 0.773916 19 1 0 0.789204 -1.969796 -0.973807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268066 0.6764022 0.6005449 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.413624171710 0.000000000000 0.032964467438 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 O2 Shell 2 SP 6 bf 10 - 13 4.969031290182 -0.000000492988 -2.215160775172 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 O3 Shell 3 SP 6 bf 14 - 17 4.631066027375 0.000000069138 2.479997304258 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 C4 Shell 4 SP 6 bf 18 - 21 -3.595060494513 2.662705211941 -0.017904182543 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 22 - 25 -1.318931709785 1.341034548803 -0.077167674779 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 26 - 29 -1.318931576827 -1.341035648307 -0.077166998031 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 30 - 33 -3.595062431449 -2.662705233404 -0.017903365631 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 34 - 37 -5.878310072895 -1.318803950846 0.046073189989 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 C9 Shell 9 SP 6 bf 38 - 41 -5.878309181090 1.318804755206 0.046074454880 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 H10 Shell 10 S 6 bf 42 - 42 -3.605211592765 4.719499727057 -0.017099221258 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 43 - 43 -3.605213577386 -4.719499905272 -0.017100195490 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 44 - 44 -7.660617746229 -2.347944717183 0.097718037383 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 45 - 45 -7.660616265821 2.347946744229 0.097717495561 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 C14 Shell 14 SP 6 bf 46 - 49 1.225373562218 2.549065042601 -0.121992327508 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 H15 Shell 15 S 6 bf 50 - 50 1.491378829232 3.722371927936 -1.840230067410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.466642044178 3.901784356837 1.462486409215 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 C17 Shell 17 SP 6 bf 52 - 55 1.225374310916 -2.549064193274 -0.121992383588 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 H18 Shell 18 S 6 bf 56 - 56 1.466639796888 -3.901783437588 1.462488385663 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 1.491378784648 -3.722374561567 -1.840228832091 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 340.9836370624 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=1902523. 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) = -0.101545526618 A.U. after 20 cycles NFock= 19 Conv=0.22D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 1 1 S 1S 0.62011 -0.17552 0.00336 0.05209 0.00000 2 1PX 0.05271 -0.13062 0.04297 0.25220 0.00000 3 1PY 0.00000 0.00000 0.00000 0.00000 0.12047 4 1PZ 0.00588 -0.00321 -0.45263 0.04010 0.00000 5 1D 0 0.03995 -0.02957 -0.01018 0.05024 0.00000 6 1D+1 -0.00365 0.00387 -0.09901 0.00015 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00112 8 1D+2 0.01782 -0.00628 0.00759 0.01138 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01978 10 2 O 1S 0.32486 -0.18136 0.59718 0.21954 0.00000 11 1PX -0.13419 0.04410 -0.14790 -0.01074 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.02764 13 1PZ 0.19545 -0.09245 0.15069 0.09119 0.00000 14 3 O 1S 0.32795 -0.17005 -0.57557 0.28031 0.00000 15 1PX -0.10580 0.02720 0.12382 -0.00960 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.02806 17 1PZ -0.21377 0.09418 0.16137 -0.10848 0.00000 18 4 C 1S 0.06692 0.33424 0.01114 0.13744 0.38424 19 1PX 0.03221 0.01605 -0.00800 -0.14940 0.05669 20 1PY -0.02946 -0.12996 -0.00394 -0.04876 -0.00720 21 1PZ -0.00046 -0.00024 -0.00246 0.00404 -0.00121 22 5 C 1S 0.19765 0.37283 -0.00914 -0.23017 0.28945 23 1PX 0.06156 -0.09864 -0.01115 -0.17655 -0.02747 24 1PY -0.04093 -0.06812 0.00222 0.04601 0.20378 25 1PZ 0.00055 0.00267 -0.01258 0.00448 0.00139 26 6 C 1S 0.19765 0.37283 -0.00914 -0.23017 -0.28945 27 1PX 0.06156 -0.09864 -0.01115 -0.17655 0.02747 28 1PY 0.04093 0.06812 -0.00222 -0.04601 0.20378 29 1PZ 0.00055 0.00267 -0.01258 0.00448 -0.00139 30 7 C 1S 0.06692 0.33424 0.01114 0.13744 -0.38424 31 1PX 0.03221 0.01605 -0.00800 -0.14940 -0.05669 32 1PY 0.02946 0.12996 0.00394 0.04876 -0.00720 33 1PZ -0.00046 -0.00024 -0.00246 0.00404 0.00121 34 8 C 1S 0.03578 0.31594 0.02261 0.35750 -0.15508 35 1PX 0.02238 0.11094 0.00277 0.02771 -0.07836 36 1PY 0.00807 0.06030 0.00462 0.07502 0.11349 37 1PZ -0.00054 -0.00306 -0.00064 -0.00081 0.00214 38 9 C 1S 0.03578 0.31594 0.02261 0.35750 0.15508 39 1PX 0.02238 0.11094 0.00277 0.02771 0.07836 40 1PY -0.00807 -0.06030 -0.00462 -0.07502 0.11349 41 1PZ -0.00054 -0.00306 -0.00064 -0.00081 -0.00214 42 10 H 1S 0.01996 0.09567 0.00319 0.03822 0.17251 43 11 H 1S 0.01996 0.09567 0.00319 0.03822 -0.17251 44 12 H 1S 0.00705 0.08878 0.00807 0.13319 -0.06555 45 13 H 1S 0.00705 0.08878 0.00807 0.13319 0.06555 46 14 C 1S 0.24867 0.08735 -0.01059 -0.28019 0.30486 47 1PX 0.03759 -0.09858 0.00642 0.07400 -0.07718 48 1PY -0.10565 -0.02275 0.00290 0.06467 0.02101 49 1PZ 0.00564 0.00006 -0.04980 0.00341 0.00179 50 15 H 1S 0.08559 0.02941 0.01836 -0.10174 0.13690 51 16 H 1S 0.08539 0.02933 -0.02340 -0.09674 0.13994 52 17 C 1S 0.24867 0.08735 -0.01059 -0.28019 -0.30486 53 1PX 0.03759 -0.09858 0.00642 0.07400 0.07718 54 1PY 0.10565 0.02275 -0.00290 -0.06467 0.02101 55 1PZ 0.00564 0.00006 -0.04980 0.00341 -0.00179 56 18 H 1S 0.08539 0.02933 -0.02340 -0.09674 -0.13994 57 19 H 1S 0.08559 0.02941 0.01836 -0.10174 -0.13690 6 7 8 9 10 O O O O O Eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 1 1 S 1S 0.00000 0.12753 0.02492 0.00000 0.39214 2 1PX 0.00000 -0.20924 -0.00848 0.00000 -0.12850 3 1PY 0.20750 0.00000 0.00000 -0.20965 0.00000 4 1PZ 0.00000 -0.01454 -0.00157 0.00000 -0.00953 5 1D 0 0.00000 -0.04080 -0.00713 0.00000 -0.01796 6 1D+1 0.00000 0.00469 0.00099 0.00000 0.00142 7 1D-1 -0.00237 0.00000 0.00000 0.00254 0.00000 8 1D+2 0.00000 -0.02038 -0.01696 0.00000 -0.00978 9 1D-2 -0.03241 0.00000 0.00000 0.02222 0.00000 10 2 O 1S 0.00000 -0.22681 -0.05462 0.00000 -0.38917 11 1PX 0.00000 -0.03206 -0.00814 0.00000 -0.14610 12 1PY 0.05625 0.00000 0.00000 -0.08351 0.00000 13 1PZ 0.00000 -0.03349 0.00303 0.00000 0.15325 14 3 O 1S 0.00000 -0.21921 -0.04742 0.00000 -0.38942 15 1PX 0.00000 -0.03652 -0.00601 0.00000 -0.12292 16 1PY 0.05624 0.00000 0.00000 -0.08198 0.00000 17 1PZ 0.00000 0.02718 -0.00467 0.00000 -0.17185 18 4 C 1S -0.29541 -0.16081 0.30735 0.07742 0.08764 19 1PX 0.13200 -0.17532 -0.02064 0.32326 -0.06166 20 1PY 0.00996 0.02233 0.18923 -0.00584 -0.02915 21 1PZ -0.00342 0.00503 0.00060 -0.00888 0.00351 22 5 C 1S 0.05281 -0.22513 -0.20015 0.24557 -0.06336 23 1PX 0.17187 0.19141 -0.07524 -0.09803 -0.11056 24 1PY 0.03526 0.05667 0.31927 0.15746 -0.09832 25 1PZ -0.00363 -0.00365 0.00187 0.00210 0.00889 26 6 C 1S -0.05281 -0.22513 -0.20015 -0.24557 -0.06336 27 1PX -0.17187 0.19141 -0.07524 0.09803 -0.11056 28 1PY 0.03526 -0.05667 -0.31927 0.15746 0.09832 29 1PZ 0.00363 -0.00365 0.00187 -0.00210 0.00889 30 7 C 1S 0.29541 -0.16081 0.30735 -0.07742 0.08764 31 1PX -0.13200 -0.17532 -0.02064 -0.32326 -0.06166 32 1PY 0.00996 -0.02232 -0.18923 -0.00584 0.02915 33 1PZ 0.00342 0.00503 0.00059 0.00888 0.00351 34 8 C 1S 0.24105 0.32287 -0.09268 0.28167 -0.06352 35 1PX 0.06910 -0.14482 0.11899 -0.05313 0.14072 36 1PY -0.16971 0.12254 -0.19274 -0.18935 -0.07415 37 1PZ -0.00199 0.00410 -0.00333 0.00147 -0.00330 38 9 C 1S -0.24105 0.32288 -0.09268 -0.28167 -0.06352 39 1PX -0.06910 -0.14482 0.11899 0.05313 0.14072 40 1PY -0.16971 -0.12254 0.19274 -0.18935 0.07415 41 1PZ 0.00199 0.00410 -0.00333 -0.00147 -0.00330 42 10 H 1S -0.12753 -0.05769 0.25067 0.02973 0.02036 43 11 H 1S 0.12753 -0.05769 0.25067 -0.02973 0.02036 44 12 H 1S 0.12165 0.18162 -0.04463 0.21194 -0.08157 45 13 H 1S -0.12165 0.18162 -0.04463 -0.21194 -0.08157 46 14 C 1S 0.38444 0.24450 0.16195 -0.17564 -0.14987 47 1PX 0.02031 0.09933 0.06456 -0.20974 0.18778 48 1PY 0.02820 -0.01709 0.16491 -0.04846 -0.22154 49 1PZ 0.00004 -0.00158 -0.00179 0.00224 0.01377 50 15 H 1S 0.17932 0.10815 0.13125 -0.11147 -0.13536 51 16 H 1S 0.18025 0.10530 0.13743 -0.11030 -0.13512 52 17 C 1S -0.38444 0.24450 0.16195 0.17564 -0.14987 53 1PX -0.02031 0.09933 0.06456 0.20974 0.18778 54 1PY 0.02820 0.01709 -0.16491 -0.04846 0.22154 55 1PZ -0.00004 -0.00158 -0.00179 -0.00224 0.01377 56 18 H 1S -0.18025 0.10530 0.13743 0.11030 -0.13512 57 19 H 1S -0.17932 0.10815 0.13125 0.11147 -0.13536 11 12 13 14 15 O O O O O Eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 1 1 S 1S -0.00414 0.00000 0.06488 -0.07183 0.00000 2 1PX -0.05867 0.00000 0.13955 -0.17423 0.00000 3 1PY 0.00000 -0.22167 0.00000 0.00000 -0.33889 4 1PZ 0.00164 0.00000 0.13093 0.10335 0.00000 5 1D 0 0.00315 0.00000 0.00895 -0.01634 0.00000 6 1D+1 -0.00099 0.00000 -0.01902 -0.01486 0.00000 7 1D-1 0.00000 0.00020 0.00000 0.00000 -0.01331 8 1D+2 0.02083 0.00000 0.01228 -0.01519 0.00000 9 1D-2 0.00000 -0.00581 0.00000 0.00000 0.00408 10 2 O 1S 0.05741 0.00000 -0.00926 0.28966 0.00000 11 1PX 0.00307 0.00000 0.11038 0.14119 0.00000 12 1PY 0.00000 -0.16504 0.00000 0.00000 -0.25922 13 1PZ -0.03784 0.00000 0.13148 -0.26649 0.00000 14 3 O 1S 0.04217 0.00000 -0.28194 0.03162 0.00000 15 1PX -0.01270 0.00000 -0.10714 -0.12546 0.00000 16 1PY 0.00000 -0.16387 0.00000 0.00000 -0.30499 17 1PZ 0.03354 0.00000 -0.25721 0.14009 0.00000 18 4 C 1S 0.07100 -0.18933 -0.02301 0.01894 -0.01922 19 1PX -0.05984 -0.00738 0.22928 -0.23808 -0.04568 20 1PY 0.29966 -0.21601 0.03700 -0.04862 0.35310 21 1PZ 0.00379 -0.00090 0.09434 0.10415 -0.01749 22 5 C 1S 0.06705 0.18970 0.06024 -0.06740 -0.10725 23 1PX 0.20892 0.16426 -0.08878 0.11052 0.14035 24 1PY -0.02637 0.08510 0.13101 -0.12350 -0.01213 25 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0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.99627 42 10 H 1S 0.00000 0.84248 43 11 H 1S 0.00000 0.00000 0.84248 44 12 H 1S 0.00000 0.00000 0.00000 0.84886 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.84886 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.14665 47 1PX 0.00000 1.15810 48 1PY 0.00000 0.00000 1.23319 49 1PZ 0.00000 0.00000 0.00000 1.25891 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.77291 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.77312 52 17 C 1S 0.00000 1.14665 53 1PX 0.00000 0.00000 1.15810 54 1PY 0.00000 0.00000 0.00000 1.23319 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.25891 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77312 57 19 H 1S 0.00000 0.77291 Gross orbital populations: 1 1 1 S 1S 1.21581 2 1PX 0.65763 3 1PY 0.67443 4 1PZ 0.63898 5 1D 0 0.12770 6 1D+1 0.09456 7 1D-1 0.05877 8 1D+2 0.01450 9 1D-2 0.07352 10 2 O 1S 1.87854 11 1PX 1.69793 12 1PY 1.83961 13 1PZ 1.50894 14 3 O 1S 1.87843 15 1PX 1.75226 16 1PY 1.83924 17 1PZ 1.45303 18 4 C 1S 1.10634 19 1PX 0.97276 20 1PY 1.07359 21 1PZ 1.01684 22 5 C 1S 1.08290 23 1PX 0.92104 24 1PY 0.94874 25 1PZ 1.00442 26 6 C 1S 1.08290 27 1PX 0.92104 28 1PY 0.94874 29 1PZ 1.00442 30 7 C 1S 1.10634 31 1PX 0.97276 32 1PY 1.07359 33 1PZ 1.01684 34 8 C 1S 1.10576 35 1PX 1.03956 36 1PY 0.99563 37 1PZ 0.99627 38 9 C 1S 1.10576 39 1PX 1.03956 40 1PY 0.99563 41 1PZ 0.99627 42 10 H 1S 0.84248 43 11 H 1S 0.84248 44 12 H 1S 0.84886 45 13 H 1S 0.84886 46 14 C 1S 1.14665 47 1PX 1.15810 48 1PY 1.23319 49 1PZ 1.25891 50 15 H 1S 0.77291 51 16 H 1S 0.77312 52 17 C 1S 1.14665 53 1PX 1.15810 54 1PY 1.23319 55 1PZ 1.25891 56 18 H 1S 0.77312 57 19 H 1S 0.77291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.555892 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.925009 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.922956 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169532 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.957101 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.957101 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.169533 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137210 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137210 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842482 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842482 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848856 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.848856 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796859 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772910 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.773122 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.796859 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773121 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772910 Mulliken charges: 1 1 S 2.444108 2 O -0.925009 3 O -0.922956 4 C -0.169532 5 C 0.042899 6 C 0.042899 7 C -0.169533 8 C -0.137210 9 C -0.137210 10 H 0.157518 11 H 0.157518 12 H 0.151144 13 H 0.151144 14 C -0.796859 15 H 0.227090 16 H 0.226878 17 C -0.796859 18 H 0.226879 19 H 0.227090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.444108 2 O -0.925009 3 O -0.922956 4 C -0.012015 5 C 0.042899 6 C 0.042899 7 C -0.012015 8 C 0.013934 9 C 0.013934 14 C -0.342890 17 C -0.342890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5605 Y= 0.0000 Z= -0.3720 Tot= 5.5730 N-N= 3.409836370624D+02 E-N=-6.098100800476D+02 KE=-3.445683573729D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177947 -1.008126 2 O -1.119292 -1.081360 3 O -1.044728 -0.846984 4 O -1.031744 -0.985558 5 O -0.998064 -1.003104 6 O -0.914549 -0.917570 7 O -0.892814 -0.861606 8 O -0.793050 -0.778414 9 O -0.760493 -0.732032 10 O -0.722764 -0.650969 11 O -0.645331 -0.624191 12 O -0.598367 -0.585308 13 O -0.597403 -0.539532 14 O -0.593637 -0.529917 15 O -0.556133 -0.501867 16 O -0.548192 -0.540679 17 O -0.538973 -0.473415 18 O -0.533919 -0.487206 19 O -0.524228 -0.427031 20 O -0.521830 -0.403961 21 O -0.480342 -0.458478 22 O -0.476016 -0.442025 23 O -0.459237 -0.434162 24 O -0.433035 -0.302754 25 O -0.428159 -0.264119 26 O -0.421119 -0.258092 27 O -0.406554 -0.303955 28 O -0.372813 -0.395619 29 O -0.360989 -0.390384 30 V -0.007529 -0.287265 31 V -0.007440 -0.285197 32 V 0.024056 -0.191624 33 V 0.076940 -0.243478 34 V 0.096720 -0.192264 35 V 0.107110 -0.157520 36 V 0.122376 -0.172548 37 V 0.133451 -0.123816 38 V 0.138860 -0.114675 39 V 0.145592 -0.223779 40 V 0.159402 -0.193611 41 V 0.162859 -0.175440 42 V 0.164781 -0.184139 43 V 0.169659 -0.269856 44 V 0.172231 -0.201026 45 V 0.177296 -0.211915 46 V 0.187953 -0.248218 47 V 0.197886 -0.259568 48 V 0.204115 -0.266016 49 V 0.206699 -0.257989 50 V 0.209486 -0.234435 51 V 0.211546 -0.229000 52 V 0.214973 -0.200604 53 V 0.322168 -0.117614 54 V 0.327259 -0.116767 55 V 0.329561 -0.111733 56 V 0.345300 -0.076473 57 V 0.362003 -0.039417 Total kinetic energy from orbitals=-3.445683573729D+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 16 -0.000052122 -0.000000049 0.000025174 2 8 0.000254161 0.000000017 -0.000100696 3 8 -0.000230255 0.000000139 -0.000164619 4 6 0.000005943 0.000018768 -0.000021480 5 6 0.000020037 -0.000012398 0.000078867 6 6 0.000020617 0.000012257 0.000078679 7 6 0.000005086 -0.000018760 -0.000021660 8 6 -0.000016698 0.000008088 -0.000127786 9 6 -0.000016789 -0.000008035 -0.000128136 10 1 0.000000342 0.000001528 -0.000001912 11 1 0.000000371 -0.000001578 -0.000001860 12 1 -0.000011879 -0.000003218 -0.000017493 13 1 -0.000011891 0.000003261 -0.000017410 14 6 0.000006992 -0.000009755 0.000166141 15 1 0.000006126 0.000006316 0.000042765 16 1 0.000003336 0.000027054 0.000001194 17 6 0.000007337 0.000010137 0.000166345 18 1 0.000003182 -0.000027192 0.000000986 19 1 0.000006105 -0.000006581 0.000042902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254161 RMS 0.000068659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241999 RMS 0.000078820 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 --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.20482069D-05 EMin= 7.03083560D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01027163 RMS(Int)= 0.00005636 Iteration 2 RMS(Cart)= 0.00007256 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 R2 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 R3 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R4 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R5 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R6 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R7 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R8 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R9 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R10 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R11 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R12 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R13 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R14 2.63761 0.00000 0.00000 -0.00003 -0.00002 2.63758 R15 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R16 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R17 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R18 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R19 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R20 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 A1 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 A2 1.90956 -0.00006 0.00000 -0.00107 -0.00107 1.90849 A3 1.90956 -0.00006 0.00000 -0.00107 -0.00106 1.90849 A4 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A5 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A6 1.72036 -0.00002 0.00000 0.00030 0.00027 1.72063 A7 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A8 2.10168 0.00000 0.00000 -0.00001 -0.00001 2.10166 A9 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A10 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A11 2.17240 0.00002 0.00000 -0.00007 -0.00006 2.17234 A12 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A13 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A14 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A15 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A16 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A17 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A18 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A19 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A20 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A21 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A22 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A23 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A24 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A25 1.83581 0.00003 0.00000 0.00050 0.00048 1.83629 A26 1.95973 -0.00007 0.00000 -0.00186 -0.00186 1.95788 A27 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A28 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A29 1.94818 0.00010 0.00000 0.00187 0.00188 1.95006 A30 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A31 1.83581 0.00003 0.00000 0.00050 0.00048 1.83629 A32 1.95974 0.00005 0.00000 0.00162 0.00163 1.96137 A33 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95788 A34 1.94818 0.00010 0.00000 0.00187 0.00188 1.95006 A35 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A36 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 D1 2.07526 -0.00024 0.00000 -0.01497 -0.01497 2.06029 D2 -0.04557 -0.00007 0.00000 -0.01168 -0.01168 -0.05725 D3 -2.08575 -0.00007 0.00000 -0.01142 -0.01143 -2.09718 D4 -1.90809 -0.00024 0.00000 -0.01515 -0.01515 -1.92324 D5 2.25427 -0.00007 0.00000 -0.01187 -0.01186 2.24241 D6 0.21409 -0.00007 0.00000 -0.01161 -0.01161 0.20248 D7 0.08265 -0.00014 0.00000 -0.01357 -0.01357 0.06908 D8 -2.03818 0.00003 0.00000 -0.01028 -0.01028 -2.04846 D9 2.20482 0.00003 0.00000 -0.01003 -0.01003 2.19480 D10 -2.07526 0.00024 0.00000 0.01497 0.01497 -2.06029 D11 2.08575 0.00007 0.00000 0.01142 0.01143 2.09718 D12 0.04557 0.00007 0.00000 0.01168 0.01168 0.05726 D13 1.90809 0.00024 0.00000 0.01515 0.01515 1.92324 D14 -0.21408 0.00007 0.00000 0.01161 0.01161 -0.20248 D15 -2.25427 0.00007 0.00000 0.01187 0.01186 -2.24240 D16 -0.08265 0.00014 0.00000 0.01357 0.01357 -0.06908 D17 -2.20482 -0.00003 0.00000 0.01002 0.01003 -2.19480 D18 2.03818 -0.00003 0.00000 0.01028 0.01028 2.04846 D19 0.00196 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D20 -3.13041 -0.00018 0.00000 -0.00846 -0.00846 -3.13887 D21 3.14129 0.00003 0.00000 0.00147 0.00147 -3.14042 D22 0.00892 -0.00008 0.00000 -0.00404 -0.00404 0.00488 D23 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D24 3.13868 0.00006 0.00000 0.00298 0.00298 -3.14153 D25 -3.14130 -0.00003 0.00000 -0.00145 -0.00145 3.14043 D26 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.13318 -0.00010 0.00000 -0.00503 -0.00503 -3.13821 D29 3.13318 0.00010 0.00000 0.00503 0.00503 3.13821 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.07312 0.00021 0.00000 0.01507 0.01507 3.08818 D32 -1.08101 0.00007 0.00000 0.01194 0.01194 -1.06907 D33 0.94343 0.00007 0.00000 0.01170 0.01171 0.95514 D34 -0.05965 0.00010 0.00000 0.00979 0.00979 -0.04986 D35 2.06941 -0.00003 0.00000 0.00666 0.00666 2.07607 D36 -2.18933 -0.00004 0.00000 0.00643 0.00643 -2.18291 D37 -0.00196 0.00007 0.00000 0.00295 0.00295 0.00099 D38 -3.14129 -0.00003 0.00000 -0.00147 -0.00147 3.14042 D39 3.13041 0.00018 0.00000 0.00846 0.00846 3.13887 D40 -0.00892 0.00008 0.00000 0.00404 0.00404 -0.00488 D41 0.05965 -0.00010 0.00000 -0.00979 -0.00979 0.04986 D42 2.18933 0.00004 0.00000 -0.00643 -0.00643 2.18291 D43 -2.06941 0.00003 0.00000 -0.00666 -0.00666 -2.07607 D44 -3.07312 -0.00021 0.00000 -0.01507 -0.01507 -3.08818 D45 -0.94343 -0.00007 0.00000 -0.01170 -0.01171 -0.95514 D46 1.08101 -0.00007 0.00000 -0.01194 -0.01193 1.06907 D47 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D48 -3.13867 -0.00006 0.00000 -0.00298 -0.00298 3.14153 D49 3.14130 0.00003 0.00000 0.00145 0.00145 -3.14043 D50 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D53 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.043986 0.001800 NO RMS Displacement 0.010271 0.001200 NO Predicted change in Energy=-2.113126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.748895 0.000064 0.155035 2 8 0 -2.650736 0.001021 -0.976028 3 8 0 -2.303970 -0.000896 1.490563 4 6 0 1.946278 -1.409082 -0.173669 5 6 0 0.743863 -0.709646 -0.097191 6 6 0 0.744011 0.709638 -0.096110 7 6 0 1.946573 1.408938 -0.171522 8 6 0 3.152716 0.697736 -0.249452 9 6 0 3.152570 -0.698013 -0.250516 10 1 0 1.951473 -2.497487 -0.175934 11 1 0 1.951995 2.497344 -0.172128 12 1 0 4.094419 1.242293 -0.308569 13 1 0 4.094159 -1.242676 -0.310463 14 6 0 -0.599756 -1.348979 -0.008258 15 1 0 -0.811502 -1.974036 -0.900660 16 1 0 -0.660606 -2.060982 0.840877 17 6 0 -0.599474 1.349115 -0.006202 18 1 0 -0.660175 2.059835 0.844018 19 1 0 -0.811090 1.975577 -0.897649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446590 0.000000 3 O 1.446286 2.490848 0.000000 4 C 3.968381 4.874906 4.776742 0.000000 5 C 2.604065 3.577808 3.508928 1.393148 0.000000 6 C 2.604064 3.577808 3.508928 2.437301 1.419284 7 C 3.968381 4.874906 4.776742 2.818021 2.437300 8 C 4.967509 5.890109 5.769849 2.428974 2.794007 9 C 4.967509 5.890109 5.769849 1.402378 2.413610 10 H 4.476609 5.297454 5.207588 1.088420 2.158911 11 H 4.476609 5.297454 5.207588 3.906430 3.427825 12 H 5.991859 6.890818 6.761787 3.415039 3.883422 13 H 5.991860 6.890818 6.761787 2.158656 3.399131 14 C 1.779636 2.639242 2.639723 2.552110 1.490627 15 H 2.426988 2.699873 3.440739 2.907412 2.159492 16 H 2.429540 3.393172 2.714165 2.872303 2.163011 17 C 1.779635 2.639242 2.639723 3.757200 2.459945 18 H 2.429540 3.393173 2.714165 4.456756 3.244569 19 H 2.426988 2.699873 3.440739 4.425284 3.204533 6 7 8 9 10 6 C 0.000000 7 C 1.393148 0.000000 8 C 2.413610 1.402378 0.000000 9 C 2.794008 2.428974 1.395750 0.000000 10 H 3.427825 3.906430 3.414357 2.164786 0.000000 11 H 2.158911 1.088420 2.164787 3.414358 4.994832 12 H 3.399131 2.158656 1.089423 2.157600 4.312280 13 H 3.883422 3.415039 2.157600 1.089423 2.486715 14 C 2.459945 3.757200 4.281152 3.816071 2.802848 15 H 3.204533 4.425284 4.824673 4.214830 2.904008 16 H 3.244569 4.456756 4.831228 4.193940 2.836794 17 C 1.490627 2.552110 3.816071 4.281152 4.618710 18 H 2.163010 2.872303 4.193940 4.831228 5.350719 19 H 2.159492 2.907412 4.214831 4.824673 5.306687 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 4.312280 2.484970 0.000000 14 C 4.618710 5.370303 4.704835 0.000000 15 H 5.306686 5.896050 4.994871 1.109916 0.000000 16 H 5.350719 5.902805 4.960141 1.109812 1.750223 17 C 2.802848 4.704835 5.370303 2.698094 3.447948 18 H 2.836793 4.960141 5.902805 3.514262 4.397604 19 H 2.904007 4.994871 5.896051 3.447948 3.949615 16 17 18 19 16 H 0.000000 17 C 3.514262 0.000000 18 H 4.120819 1.109812 0.000000 19 H 4.397605 1.109916 1.750223 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 16 0 1.806873 0.000000 0.013958 2 8 0 2.611551 0.000000 -1.188172 3 8 0 2.471066 0.000000 1.298711 4 6 0 -1.902893 1.409010 -0.005296 5 6 0 -0.698254 0.709642 -0.029593 6 6 0 -0.698254 -0.709642 -0.029593 7 6 0 -1.902893 -1.409010 -0.005296 8 6 0 -3.111369 -0.697875 0.017873 9 6 0 -3.111369 0.697875 0.017873 10 1 0 -1.908303 2.497416 -0.006285 11 1 0 -1.908302 -2.497416 -0.006285 12 1 0 -4.054704 -1.242485 0.036839 13 1 0 -4.054704 1.242485 0.036838 14 6 0 0.648081 1.349047 -0.052190 15 1 0 0.784871 1.974807 -0.958627 16 1 0 0.779291 2.060409 0.789492 17 6 0 0.648081 -1.349047 -0.052190 18 1 0 0.779291 -2.060409 0.789493 19 1 0 0.784872 -1.974808 -0.958626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272474 0.6761571 0.6003124 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9719751884 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\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_optprodafterRIC_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000999 0.000000 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.101578804058 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9971 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 16 0.000012525 -0.000000261 0.000200472 2 8 0.000125719 0.000000097 -0.000135855 3 8 -0.000125708 0.000000133 -0.000143027 4 6 -0.000018817 -0.000007254 -0.000282815 5 6 -0.000014468 0.000006639 0.000131883 6 6 -0.000014469 -0.000007046 0.000131902 7 6 -0.000018818 0.000007817 -0.000282745 8 6 0.000011436 0.000008346 0.000040602 9 6 0.000011386 -0.000008416 0.000040698 10 1 0.000004971 -0.000003230 0.000095033 11 1 0.000005026 0.000003098 0.000095029 12 1 -0.000001159 -0.000000170 -0.000010821 13 1 -0.000001158 0.000000198 -0.000010827 14 6 0.000012179 0.000030282 0.000072687 15 1 -0.000059454 -0.000173013 -0.000015976 16 1 0.000059023 0.000172010 0.000008551 17 6 0.000012241 -0.000030134 0.000072698 18 1 0.000058968 -0.000172112 0.000008223 19 1 -0.000059423 0.000173017 -0.000015714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282815 RMS 0.000091329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121621 RMS 0.000045897 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.33D-05 DEPred=-2.11D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 5.0454D-01 2.0066D-01 Trust test= 1.57D+00 RLast= 6.69D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27457 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32991 0.33102 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38722 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97506 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.43162973D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39809 -1.39809 Iteration 1 RMS(Cart)= 0.02384775 RMS(Int)= 0.00030236 Iteration 2 RMS(Cart)= 0.00037423 RMS(Int)= 0.00005816 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73366 0.00003 -0.00012 0.00011 -0.00001 2.73365 R2 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R3 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R4 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R5 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R6 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R7 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R8 2.68206 -0.00001 -0.00002 -0.00006 -0.00006 2.68199 R9 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R10 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R11 2.81688 -0.00002 -0.00001 -0.00015 -0.00015 2.81673 R12 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R13 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R14 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R15 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R16 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R17 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R18 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R19 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R20 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 A1 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 A2 1.90849 -0.00003 -0.00149 -0.00059 -0.00201 1.90649 A3 1.90849 -0.00003 -0.00149 -0.00059 -0.00200 1.90649 A4 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A5 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A6 1.72063 0.00000 0.00037 0.00045 0.00051 1.72113 A7 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A8 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A9 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A10 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A11 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A12 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A13 2.09671 0.00000 -0.00003 0.00000 -0.00001 2.09670 A14 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A15 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A16 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A17 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A18 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A19 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A20 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A21 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A22 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A23 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A24 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A25 1.83629 0.00001 0.00067 0.00042 0.00084 1.83713 A26 1.95788 0.00000 -0.00260 0.00050 -0.00204 1.95584 A27 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A28 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A29 1.95006 0.00001 0.00263 -0.00099 0.00170 1.95176 A30 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A31 1.83629 0.00001 0.00067 0.00042 0.00084 1.83713 A32 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A33 1.95788 0.00000 -0.00260 0.00050 -0.00204 1.95584 A34 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95176 A35 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A36 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 D1 2.06029 -0.00010 -0.02093 -0.01805 -0.03901 2.02128 D2 -0.05725 -0.00009 -0.01634 -0.01951 -0.03586 -0.09311 D3 -2.09718 -0.00009 -0.01598 -0.01941 -0.03543 -2.13261 D4 -1.92324 -0.00009 -0.02118 -0.01814 -0.03930 -1.96254 D5 2.24241 -0.00008 -0.01659 -0.01960 -0.03614 2.20626 D6 0.20248 -0.00008 -0.01623 -0.01950 -0.03572 0.16676 D7 0.06908 -0.00006 -0.01897 -0.01741 -0.03638 0.03270 D8 -2.04846 -0.00005 -0.01437 -0.01887 -0.03322 -2.08168 D9 2.19480 -0.00005 -0.01402 -0.01876 -0.03280 2.16200 D10 -2.06029 0.00010 0.02093 0.01805 0.03901 -2.02127 D11 2.09718 0.00009 0.01598 0.01941 0.03543 2.13261 D12 0.05726 0.00009 0.01634 0.01951 0.03586 0.09311 D13 1.92324 0.00009 0.02118 0.01814 0.03930 1.96254 D14 -0.20248 0.00008 0.01623 0.01950 0.03572 -0.16676 D15 -2.24240 0.00008 0.01658 0.01960 0.03614 -2.20626 D16 -0.06908 0.00006 0.01897 0.01741 0.03638 -0.03270 D17 -2.19480 0.00005 0.01402 0.01876 0.03280 -2.16200 D18 2.04846 0.00005 0.01437 0.01887 0.03322 2.08168 D19 -0.00099 0.00002 -0.00412 0.00358 -0.00054 -0.00153 D20 -3.13887 -0.00001 -0.01183 0.00441 -0.00741 3.13690 D21 -3.14042 -0.00004 0.00206 -0.00503 -0.00297 3.13979 D22 0.00488 -0.00006 -0.00565 -0.00420 -0.00984 -0.00497 D23 0.00099 -0.00002 0.00414 -0.00359 0.00054 0.00153 D24 -3.14153 -0.00002 0.00416 -0.00359 0.00058 -3.14095 D25 3.14043 0.00004 -0.00203 0.00500 0.00297 -3.13978 D26 -0.00209 0.00004 -0.00200 0.00501 0.00300 0.00091 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.13821 -0.00002 -0.00703 0.00076 -0.00627 3.13871 D29 3.13821 0.00002 0.00703 -0.00076 0.00627 -3.13871 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.08818 0.00007 0.02106 0.01176 0.03283 3.12102 D32 -1.06907 0.00007 0.01669 0.01305 0.02972 -1.03935 D33 0.95514 0.00007 0.01637 0.01294 0.02933 0.98446 D34 -0.04986 0.00004 0.01368 0.01256 0.02625 -0.02361 D35 2.07607 0.00004 0.00931 0.01385 0.02314 2.09921 D36 -2.18291 0.00004 0.00899 0.01374 0.02275 -2.16016 D37 0.00099 -0.00002 0.00412 -0.00358 0.00054 0.00153 D38 3.14042 0.00004 -0.00206 0.00503 0.00297 -3.13979 D39 3.13887 0.00001 0.01183 -0.00441 0.00741 -3.13690 D40 -0.00488 0.00006 0.00565 0.00420 0.00984 0.00497 D41 0.04986 -0.00004 -0.01369 -0.01256 -0.02625 0.02361 D42 2.18291 -0.00004 -0.00899 -0.01374 -0.02275 2.16016 D43 -2.07607 -0.00004 -0.00931 -0.01385 -0.02314 -2.09921 D44 -3.08818 -0.00007 -0.02106 -0.01176 -0.03283 -3.12102 D45 -0.95514 -0.00007 -0.01637 -0.01294 -0.02933 -0.98446 D46 1.06907 -0.00007 -0.01669 -0.01306 -0.02972 1.03935 D47 -0.00099 0.00002 -0.00413 0.00359 -0.00054 -0.00153 D48 3.14153 0.00002 -0.00417 0.00359 -0.00058 3.14095 D49 -3.14043 -0.00004 0.00203 -0.00500 -0.00297 3.13978 D50 0.00209 -0.00004 0.00200 -0.00500 -0.00301 -0.00092 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -3.14066 0.00000 -0.00003 0.00000 -0.00003 -3.14070 D53 3.14066 0.00000 0.00003 0.00001 0.00004 3.14070 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098108 0.001800 NO RMS Displacement 0.023844 0.001200 NO Predicted change in Energy=-3.531317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.751536 0.000080 0.135708 2 8 0 -2.610910 0.001056 -1.027945 3 8 0 -2.355764 -0.000859 1.449574 4 6 0 1.946473 -1.409052 -0.174405 5 6 0 0.744977 -0.709639 -0.084307 6 6 0 0.745125 0.709611 -0.083225 7 6 0 1.946767 1.408909 -0.172257 8 6 0 3.151931 0.697760 -0.264510 9 6 0 3.151786 -0.698014 -0.265574 10 1 0 1.951835 -2.497468 -0.173944 11 1 0 1.952356 2.497322 -0.170137 12 1 0 4.092826 1.242348 -0.334838 13 1 0 4.092567 -1.242691 -0.336732 14 6 0 -0.597981 -1.349203 0.011406 15 1 0 -0.802378 -1.992773 -0.870004 16 1 0 -0.663493 -2.043890 0.873858 17 6 0 -0.597699 1.349309 0.013463 18 1 0 -0.663067 2.042695 0.876973 19 1 0 -0.801961 1.994264 -0.866964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446587 0.000000 3 O 1.446145 2.490623 0.000000 4 C 3.969520 4.846306 4.809320 0.000000 5 C 2.604742 3.557740 3.531254 1.393158 0.000000 6 C 2.604742 3.557740 3.531254 2.437270 1.419250 7 C 3.969520 4.846305 4.809320 2.817962 2.437270 8 C 4.968996 5.854790 5.810410 2.428972 2.794043 9 C 4.968996 5.854790 5.810410 1.402378 2.413653 10 H 4.477564 5.271677 5.236819 1.088429 2.158905 11 H 4.477564 5.271676 5.236819 3.906381 3.427788 12 H 5.993431 6.852830 6.805440 3.415039 3.883441 13 H 5.993431 6.852831 6.805440 2.158644 3.399151 14 C 1.779523 2.637297 2.641242 2.551932 1.490550 15 H 2.425658 2.696496 3.429456 2.894956 2.158253 16 H 2.430333 3.404570 2.714628 2.883366 2.163815 17 C 1.779524 2.637297 2.641242 3.757215 2.460001 18 H 2.430332 3.404569 2.714628 4.453050 3.237590 19 H 2.425657 2.696495 3.429456 4.429005 3.211956 6 7 8 9 10 6 C 0.000000 7 C 1.393158 0.000000 8 C 2.413653 1.402379 0.000000 9 C 2.794043 2.428972 1.395774 0.000000 10 H 3.427788 3.906381 3.414368 2.164789 0.000000 11 H 2.158905 1.088429 2.164789 3.414368 4.994791 12 H 3.399150 2.158644 1.089406 2.157628 4.312303 13 H 3.883441 3.415039 2.157628 1.089406 2.486705 14 C 2.460001 3.757214 4.281125 3.815955 2.802575 15 H 3.211956 4.429005 4.821011 4.204420 2.885290 16 H 3.237589 4.453049 4.834252 4.203099 2.853693 17 C 1.490550 2.551931 3.815955 4.281125 4.618759 18 H 2.163816 2.883366 4.203100 4.834253 5.343708 19 H 2.158253 2.894955 4.204419 4.821011 5.314068 11 12 13 14 15 11 H 0.000000 12 H 2.486704 0.000000 13 H 4.312303 2.485040 0.000000 14 C 4.618759 5.370260 4.704656 0.000000 15 H 5.314068 5.891980 4.980711 1.110335 0.000000 16 H 5.343707 5.906174 4.972681 1.109372 1.750130 17 C 2.802574 4.704655 5.370260 2.698513 3.462935 18 H 2.853693 4.972682 5.906174 3.501202 4.399583 19 H 2.885290 4.980711 5.891980 3.462934 3.987038 16 17 18 19 16 H 0.000000 17 C 3.501202 0.000000 18 H 4.086586 1.109372 0.000000 19 H 4.399582 1.110334 1.750130 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 16 0 1.807482 0.000000 0.006487 2 8 0 2.569285 0.000000 -1.223257 3 8 0 2.516653 0.000000 1.266810 4 6 0 -1.903557 1.408981 -0.000500 5 6 0 -0.698685 0.709625 -0.009039 6 6 0 -0.698685 -0.709625 -0.009039 7 6 0 -1.903557 -1.408981 -0.000500 8 6 0 -3.112261 -0.697887 0.006198 9 6 0 -3.112262 0.697887 0.006198 10 1 0 -1.908909 2.497396 0.001231 11 1 0 -1.908909 -2.497396 0.001231 12 1 0 -4.055736 -1.242520 0.012273 13 1 0 -4.055736 1.242520 0.012274 14 6 0 0.647580 1.349256 -0.022467 15 1 0 0.779526 1.993519 -0.917095 16 1 0 0.783049 2.043293 0.832324 17 6 0 0.647580 -1.349257 -0.022467 18 1 0 0.783050 -2.043293 0.832323 19 1 0 0.779526 -1.993518 -0.917095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277502 0.6758372 0.6000041 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9569518684 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\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_optprodafterRIC_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002248 0.000000 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.101622776157 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9971 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 16 0.000063002 -0.000000013 0.000000129 2 8 -0.000105534 0.000000103 -0.000084336 3 8 0.000067091 -0.000000024 0.000029923 4 6 0.000022562 -0.000012162 0.000030887 5 6 -0.000018330 0.000041968 0.000035191 6 6 -0.000018747 -0.000041946 0.000035246 7 6 0.000023117 0.000012121 0.000030968 8 6 -0.000004430 -0.000006779 0.000080995 9 6 -0.000004370 0.000006757 0.000081143 10 1 -0.000002873 0.000000418 -0.000040291 11 1 -0.000002911 -0.000000345 -0.000040320 12 1 0.000004398 0.000000550 -0.000018014 13 1 0.000004418 -0.000000544 -0.000018053 14 6 -0.000025226 0.000005804 -0.000297429 15 1 -0.000091361 -0.000214991 0.000083679 16 1 0.000102918 0.000168137 0.000152047 17 6 -0.000025435 -0.000005764 -0.000297567 18 1 0.000103004 -0.000168310 0.000151917 19 1 -0.000091292 0.000215019 0.000083884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297567 RMS 0.000091797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165227 RMS 0.000064691 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.40D-05 DEPred=-3.53D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4495D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32994 0.33102 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44109 0.45685 0.46113 0.46665 0.97562 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.06815370D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47597 -0.79922 0.32325 Iteration 1 RMS(Cart)= 0.01269767 RMS(Int)= 0.00008450 Iteration 2 RMS(Cart)= 0.00010218 RMS(Int)= 0.00002564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73365 0.00013 0.00003 0.00011 0.00013 2.73379 R2 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R3 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R4 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R5 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R6 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R7 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R8 2.68199 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R9 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R10 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R11 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R12 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65006 R13 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R14 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R15 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R16 2.05868 0.00001 0.00000 0.00000 -0.00001 2.05867 R17 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09861 R18 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R19 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R20 2.09823 0.00008 0.00042 -0.00003 0.00039 2.09861 A1 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 A2 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A3 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A4 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A5 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A6 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A7 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A8 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A9 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A10 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A11 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A12 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A13 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A14 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A15 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A16 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A17 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A18 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A19 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A20 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A21 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A22 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A23 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A24 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A25 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A26 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A27 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A28 1.94291 0.00014 -0.00032 0.00182 0.00153 1.94444 A29 1.95176 -0.00012 0.00020 -0.00180 -0.00157 1.95020 A30 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A31 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A32 1.96299 -0.00005 0.00024 -0.00117 -0.00090 1.96209 A33 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A34 1.95176 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A35 1.94291 0.00014 -0.00032 0.00182 0.00153 1.94444 A36 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 D1 2.02128 0.00013 -0.01373 -0.00609 -0.01983 2.00145 D2 -0.09311 -0.00005 -0.01329 -0.00893 -0.02222 -0.11533 D3 -2.13261 -0.00006 -0.01317 -0.00903 -0.02222 -2.15483 D4 -1.96254 0.00014 -0.01381 -0.00609 -0.01988 -1.98242 D5 2.20626 -0.00004 -0.01337 -0.00893 -0.02228 2.18399 D6 0.16676 -0.00005 -0.01325 -0.00903 -0.02227 0.14449 D7 0.03270 0.00003 -0.01293 -0.00748 -0.02041 0.01230 D8 -2.08168 -0.00016 -0.01249 -0.01033 -0.02280 -2.10449 D9 2.16200 -0.00017 -0.01237 -0.01042 -0.02280 2.13920 D10 -2.02127 -0.00013 0.01373 0.00609 0.01983 -2.00145 D11 2.13261 0.00006 0.01317 0.00903 0.02222 2.15483 D12 0.09311 0.00005 0.01329 0.00893 0.02222 0.11533 D13 1.96254 -0.00014 0.01381 0.00609 0.01988 1.98242 D14 -0.16676 0.00005 0.01325 0.00903 0.02227 -0.14449 D15 -2.20626 0.00004 0.01337 0.00893 0.02228 -2.18399 D16 -0.03270 -0.00003 0.01293 0.00748 0.02041 -0.01229 D17 -2.16200 0.00017 0.01237 0.01042 0.02280 -2.13920 D18 2.08168 0.00016 0.01249 0.01033 0.02280 2.10449 D19 -0.00153 0.00001 0.00069 -0.00206 -0.00137 -0.00289 D20 3.13690 0.00009 -0.00079 0.00014 -0.00066 3.13625 D21 3.13979 0.00000 -0.00189 0.00236 0.00047 3.14026 D22 -0.00497 0.00008 -0.00338 0.00456 0.00118 -0.00379 D23 0.00153 -0.00001 -0.00070 0.00207 0.00137 0.00291 D24 -3.14095 0.00000 -0.00069 0.00303 0.00234 -3.13861 D25 -3.13978 0.00000 0.00188 -0.00234 -0.00046 -3.14024 D26 0.00091 0.00001 0.00189 -0.00138 0.00051 0.00143 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13871 0.00007 -0.00136 0.00201 0.00065 3.13935 D29 -3.13871 -0.00007 0.00136 -0.00201 -0.00065 -3.13935 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.12102 -0.00009 0.01076 0.00330 0.01405 3.13507 D32 -1.03935 0.00005 0.01029 0.00571 0.01598 -1.02337 D33 0.98446 0.00006 0.01017 0.00582 0.01600 1.00047 D34 -0.02361 -0.00002 0.00933 0.00540 0.01473 -0.00887 D35 2.09921 0.00012 0.00886 0.00781 0.01666 2.11587 D36 -2.16016 0.00013 0.00875 0.00792 0.01668 -2.14348 D37 0.00153 -0.00001 -0.00069 0.00206 0.00137 0.00289 D38 -3.13979 0.00000 0.00189 -0.00236 -0.00047 -3.14026 D39 -3.13690 -0.00009 0.00079 -0.00014 0.00066 -3.13625 D40 0.00497 -0.00008 0.00338 -0.00456 -0.00118 0.00379 D41 0.02361 0.00002 -0.00933 -0.00540 -0.01473 0.00887 D42 2.16016 -0.00013 -0.00875 -0.00792 -0.01668 2.14347 D43 -2.09921 -0.00012 -0.00886 -0.00781 -0.01666 -2.11587 D44 -3.12102 0.00009 -0.01076 -0.00329 -0.01405 -3.13507 D45 -0.98446 -0.00006 -0.01018 -0.00581 -0.01600 -1.00047 D46 1.03935 -0.00005 -0.01029 -0.00571 -0.01598 1.02337 D47 -0.00153 0.00001 0.00070 -0.00207 -0.00137 -0.00290 D48 3.14095 0.00000 0.00069 -0.00303 -0.00234 3.13861 D49 3.13978 0.00000 -0.00188 0.00234 0.00046 3.14024 D50 -0.00092 -0.00001 -0.00189 0.00138 -0.00051 -0.00143 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -3.14070 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D53 3.14070 0.00002 0.00001 0.00097 0.00098 -3.14151 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050141 0.001800 NO RMS Displacement 0.012697 0.001200 NO Predicted change in Energy=-9.633939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.752621 0.000089 0.123842 2 8 0 -2.591892 0.001074 -1.054478 3 8 0 -2.379293 -0.000839 1.427097 4 6 0 1.946470 -1.409036 -0.174958 5 6 0 0.745247 -0.709635 -0.080876 6 6 0 0.745396 0.709601 -0.079794 7 6 0 1.946764 1.408894 -0.172810 8 6 0 3.151462 0.697759 -0.270719 9 6 0 3.151316 -0.698004 -0.271783 10 1 0 1.951812 -2.497451 -0.174955 11 1 0 1.952334 2.497307 -0.171147 12 1 0 4.091943 1.242342 -0.346382 13 1 0 4.091683 -1.242667 -0.348276 14 6 0 -0.597253 -1.349344 0.020154 15 1 0 -0.799634 -2.006825 -0.851658 16 1 0 -0.663059 -2.030657 0.893088 17 6 0 -0.596971 1.349436 0.022211 18 1 0 -0.662635 2.029432 0.896182 19 1 0 -0.799215 2.008287 -0.848598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446657 0.000000 3 O 1.446096 2.490667 0.000000 4 C 3.969658 4.833083 4.823051 0.000000 5 C 2.604796 3.548170 3.541062 1.393179 0.000000 6 C 2.604796 3.548170 3.541062 2.437265 1.419237 7 C 3.969658 4.833083 4.823050 2.817931 2.437265 8 C 4.969150 5.838301 5.827509 2.428943 2.794041 9 C 4.969150 5.838301 5.827509 1.402354 2.413658 10 H 4.477701 5.259414 5.249582 1.088428 2.158920 11 H 4.477701 5.259414 5.249581 3.906349 3.427781 12 H 5.993599 6.834895 6.824047 3.415003 3.883436 13 H 5.993599 6.834895 6.824047 2.158624 3.399156 14 C 1.779492 2.637621 2.640761 2.551893 1.490551 15 H 2.426414 2.699071 3.422284 2.890737 2.159506 16 H 2.429570 3.411941 2.711233 2.887347 2.162644 17 C 1.779493 2.637622 2.640761 3.757278 2.460072 18 H 2.429570 3.411941 2.711232 4.447227 3.230985 19 H 2.426414 2.699071 3.422283 4.435163 3.218985 6 7 8 9 10 6 C 0.000000 7 C 1.393179 0.000000 8 C 2.413658 1.402354 0.000000 9 C 2.794041 2.428943 1.395764 0.000000 10 H 3.427781 3.906349 3.414337 2.164762 0.000000 11 H 2.158920 1.088428 2.164762 3.414337 4.994759 12 H 3.399156 2.158624 1.089404 2.157612 4.312261 13 H 3.883436 3.415003 2.157612 1.089404 2.486679 14 C 2.460071 3.757278 4.281133 3.815920 2.802491 15 H 3.218985 4.435163 4.823217 4.202294 2.875604 16 H 3.230984 4.447227 4.832108 4.205038 2.862895 17 C 1.490551 2.551892 3.815919 4.281133 4.618843 18 H 2.162645 2.887347 4.205038 4.832109 5.336229 19 H 2.159506 2.890736 4.202293 4.823217 5.321994 11 12 13 14 15 11 H 0.000000 12 H 2.486678 0.000000 13 H 4.312261 2.485010 0.000000 14 C 4.618843 5.370265 4.704599 0.000000 15 H 5.321995 5.894058 4.976175 1.110539 0.000000 16 H 5.336228 5.904138 4.976895 1.109293 1.750246 17 C 2.802490 4.704598 5.370265 2.698781 3.474077 18 H 2.862894 4.976895 5.904139 3.491106 4.400577 19 H 2.875604 4.976174 5.894057 3.474076 4.015113 16 17 18 19 16 H 0.000000 17 C 3.491106 0.000000 18 H 4.060089 1.109293 0.000000 19 H 4.400577 1.110538 1.750245 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 16 0 1.807546 0.000000 0.002416 2 8 0 2.549846 0.000000 -1.239279 3 8 0 2.536484 0.000000 1.251352 4 6 0 -1.903654 1.408966 0.001626 5 6 0 -0.698725 0.709619 -0.001242 6 6 0 -0.698725 -0.709618 -0.001242 7 6 0 -1.903653 -1.408966 0.001626 8 6 0 -3.112353 -0.697882 0.000967 9 6 0 -3.112354 0.697882 0.000967 10 1 0 -1.909026 2.497380 0.002893 11 1 0 -1.909025 -2.497380 0.002893 12 1 0 -4.055850 -1.242505 0.000378 13 1 0 -4.055850 1.242505 0.000379 14 6 0 0.647528 1.349390 -0.007460 15 1 0 0.779476 2.007557 -0.892165 16 1 0 0.782938 2.030045 0.857933 17 6 0 0.647527 -1.349390 -0.007460 18 1 0 0.782939 -2.030045 0.857932 19 1 0 0.779476 -2.007556 -0.892165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277325 0.6758075 0.5999654 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9542499117 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\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_optprodafterRIC_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000986 0.000000 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.101637673661 A.U. after 13 cycles NFock= 12 Conv=0.19D-08 -V/T= 0.9971 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 16 0.000036215 0.000000261 -0.000247963 2 8 -0.000058784 -0.000000013 0.000041608 3 8 0.000037247 -0.000000128 0.000158581 4 6 -0.000005101 -0.000015606 -0.000114767 5 6 -0.000017238 0.000039772 0.000089439 6 6 -0.000017546 -0.000039838 0.000089502 7 6 -0.000004626 0.000015744 -0.000114687 8 6 0.000005543 0.000005588 0.000067981 9 6 0.000005615 -0.000005613 0.000068161 10 1 -0.000002050 -0.000000726 -0.000002101 11 1 -0.000002088 0.000000754 -0.000002125 12 1 0.000010641 0.000002476 0.000027023 13 1 0.000010645 -0.000002530 0.000026971 14 6 -0.000029423 -0.000020420 -0.000405147 15 1 -0.000019760 -0.000051763 0.000169810 16 1 0.000050012 0.000040007 0.000191546 17 6 -0.000029638 0.000020633 -0.000405254 18 1 0.000050081 -0.000040219 0.000191605 19 1 -0.000019747 0.000051619 0.000169817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405254 RMS 0.000105020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126776 RMS 0.000056118 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-05 DEPred=-9.63D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2106D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05873 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33605 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46664 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38338948D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77565 -0.68674 -0.69066 0.60175 Iteration 1 RMS(Cart)= 0.00745397 RMS(Int)= 0.00003528 Iteration 2 RMS(Cart)= 0.00003972 RMS(Int)= 0.00001137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73378 R2 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73291 R3 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R4 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R5 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R6 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R9 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R10 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R11 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R12 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R13 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R14 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R15 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R16 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R17 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R18 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R19 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R20 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 A1 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 A2 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A3 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A4 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A5 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A6 1.72140 0.00002 0.00009 0.00003 0.00019 1.72159 A7 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A10 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A11 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A12 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A13 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A14 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A15 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A16 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A18 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A19 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A20 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A21 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A22 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A23 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A24 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A25 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A26 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A27 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A28 1.94444 0.00010 0.00226 0.00019 0.00243 1.94688 A29 1.95020 -0.00008 -0.00219 -0.00022 -0.00243 1.94777 A30 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A31 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A32 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A33 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A34 1.95020 -0.00008 -0.00219 -0.00022 -0.00243 1.94777 A35 1.94444 0.00010 0.00226 0.00019 0.00243 1.94688 A36 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 D1 2.00145 0.00012 -0.00984 -0.00086 -0.01069 1.99076 D2 -0.11533 -0.00001 -0.01339 -0.00124 -0.01463 -0.12996 D3 -2.15483 -0.00002 -0.01351 -0.00130 -0.01479 -2.16962 D4 -1.98242 0.00013 -0.00980 -0.00083 -0.01064 -1.99305 D5 2.18399 -0.00001 -0.01335 -0.00121 -0.01458 2.16941 D6 0.14449 -0.00002 -0.01347 -0.00127 -0.01474 0.12975 D7 0.01230 0.00002 -0.01090 -0.00175 -0.01265 -0.00035 D8 -2.10449 -0.00011 -0.01446 -0.00213 -0.01659 -2.12107 D9 2.13920 -0.00012 -0.01457 -0.00219 -0.01675 2.12245 D10 -2.00145 -0.00012 0.00984 0.00086 0.01069 -1.99076 D11 2.15483 0.00002 0.01351 0.00130 0.01479 2.16962 D12 0.11533 0.00001 0.01339 0.00124 0.01463 0.12996 D13 1.98242 -0.00013 0.00980 0.00083 0.01064 1.99305 D14 -0.14449 0.00002 0.01347 0.00127 0.01474 -0.12975 D15 -2.18399 0.00001 0.01335 0.00121 0.01458 -2.16941 D16 -0.01229 -0.00002 0.01090 0.00175 0.01265 0.00035 D17 -2.13920 0.00012 0.01457 0.00219 0.01675 -2.12245 D18 2.10449 0.00011 0.01446 0.00213 0.01659 2.12107 D19 -0.00289 0.00005 0.00067 0.00143 0.00210 -0.00079 D20 3.13625 0.00011 0.00392 0.00059 0.00451 3.14076 D21 3.14026 -0.00001 -0.00079 0.00100 0.00021 3.14046 D22 -0.00379 0.00004 0.00247 0.00015 0.00262 -0.00117 D23 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D24 -3.13861 -0.00006 0.00008 -0.00216 -0.00209 -3.14070 D25 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D26 0.00143 0.00001 0.00153 -0.00172 -0.00020 0.00123 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.13935 0.00005 0.00297 -0.00077 0.00220 3.14155 D29 -3.13935 -0.00005 -0.00297 0.00077 -0.00220 -3.14155 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.13507 -0.00007 0.00475 0.00207 0.00682 -3.14130 D32 -1.02337 0.00003 0.00786 0.00251 0.01037 -1.01300 D33 1.00047 0.00004 0.00798 0.00253 0.01050 1.01097 D34 -0.00887 -0.00002 0.00787 0.00126 0.00913 0.00025 D35 2.11587 0.00009 0.01098 0.00169 0.01268 2.12855 D36 -2.14348 0.00009 0.01109 0.00172 0.01281 -2.13067 D37 0.00289 -0.00005 -0.00067 -0.00143 -0.00210 0.00079 D38 -3.14026 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D39 -3.13625 -0.00011 -0.00392 -0.00059 -0.00451 -3.14076 D40 0.00379 -0.00004 -0.00247 -0.00015 -0.00262 0.00117 D41 0.00887 0.00002 -0.00787 -0.00126 -0.00913 -0.00026 D42 2.14347 -0.00009 -0.01109 -0.00172 -0.01281 2.13067 D43 -2.11587 -0.00009 -0.01098 -0.00170 -0.01268 -2.12855 D44 -3.13507 0.00007 -0.00475 -0.00207 -0.00682 3.14130 D45 -1.00047 -0.00004 -0.00798 -0.00253 -0.01050 -1.01097 D46 1.02337 -0.00003 -0.00786 -0.00251 -0.01037 1.01300 D47 -0.00290 0.00005 0.00067 0.00144 0.00211 -0.00080 D48 3.13861 0.00006 -0.00007 0.00216 0.00209 3.14070 D49 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D50 -0.00143 -0.00001 -0.00152 0.00172 0.00020 -0.00123 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D53 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026033 0.001800 NO RMS Displacement 0.007454 0.001200 NO Predicted change in Energy=-4.462146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.753148 0.000094 0.116330 2 8 0 -2.583554 0.001084 -1.068254 3 8 0 -2.389458 -0.000829 1.415014 4 6 0 1.946192 -1.409034 -0.178030 5 6 0 0.745095 -0.709620 -0.082097 6 6 0 0.745243 0.709588 -0.081015 7 6 0 1.946486 1.408897 -0.175882 8 6 0 3.151240 0.697769 -0.273087 9 6 0 3.151095 -0.698011 -0.274151 10 1 0 1.951496 -2.497448 -0.178227 11 1 0 1.952018 2.497309 -0.174420 12 1 0 4.091784 1.242344 -0.348222 13 1 0 4.091525 -1.242667 -0.350116 14 6 0 -0.596955 -1.349457 0.023946 15 1 0 -0.799580 -2.017471 -0.839389 16 1 0 -0.661108 -2.020346 0.905486 17 6 0 -0.596673 1.349544 0.026004 18 1 0 -0.660687 2.019102 0.908564 19 1 0 -0.799159 2.018915 -0.836313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446656 0.000000 3 O 1.446191 2.490843 0.000000 4 C 3.969561 4.826959 4.828943 0.000000 5 C 2.604666 3.543658 3.545299 1.393204 0.000000 6 C 2.604666 3.543658 3.545299 2.437263 1.419209 7 C 3.969560 4.826959 4.828943 2.817931 2.437263 8 C 4.969047 5.831426 5.834129 2.428950 2.794058 9 C 4.969047 5.831426 5.834129 1.402349 2.413681 10 H 4.477597 5.253712 5.255036 1.088427 2.158929 11 H 4.477597 5.253712 5.255036 3.906348 3.427766 12 H 5.993516 6.827834 6.830884 3.415016 3.883467 13 H 5.993516 6.827834 6.830884 2.158644 3.399201 14 C 1.779496 2.638833 2.639494 2.551850 1.490548 15 H 2.427604 2.703610 3.417146 2.889093 2.161015 16 H 2.428477 3.417254 2.706522 2.888897 2.161187 17 C 1.779497 2.638833 2.639495 3.757332 2.460118 18 H 2.428477 3.417254 2.706522 4.441691 3.225454 19 H 2.427604 2.703610 3.417146 4.440847 3.224664 6 7 8 9 10 6 C 0.000000 7 C 1.393204 0.000000 8 C 2.413681 1.402349 0.000000 9 C 2.794058 2.428950 1.395781 0.000000 10 H 3.427766 3.906348 3.414352 2.164766 0.000000 11 H 2.158929 1.088427 2.164766 3.414352 4.994758 12 H 3.399201 2.158644 1.089417 2.157628 4.312282 13 H 3.883467 3.415016 2.157628 1.089417 2.486713 14 C 2.460118 3.757331 4.281160 3.815904 2.802385 15 H 3.224665 4.440847 4.827237 4.203368 2.869832 16 H 3.225454 4.441690 4.828166 4.203928 2.868408 17 C 1.490548 2.551850 3.815903 4.281160 4.618898 18 H 2.161187 2.888897 4.203928 4.828167 5.329525 19 H 2.161015 2.889093 4.203368 4.827236 5.328856 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 H 4.312282 2.485012 0.000000 14 C 4.618898 5.370309 4.704590 0.000000 15 H 5.328857 5.898567 4.976205 1.110247 0.000000 16 H 5.329525 5.899739 4.976831 1.109648 1.750363 17 C 2.802385 4.704590 5.370309 2.699001 3.482365 18 H 2.868408 4.976831 5.899739 3.483360 4.400972 19 H 2.869832 4.976205 5.898567 3.482364 4.036387 16 17 18 19 16 H 0.000000 17 C 3.483360 0.000000 18 H 4.039449 1.109648 0.000000 19 H 4.400971 1.110247 1.750363 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 16 0 1.807490 0.000000 0.000138 2 8 0 2.541542 0.000000 -1.246450 3 8 0 2.544582 0.000000 1.244391 4 6 0 -1.903606 1.408966 0.000553 5 6 0 -0.698652 0.709604 0.000591 6 6 0 -0.698652 -0.709604 0.000591 7 6 0 -1.903605 -1.408966 0.000553 8 6 0 -3.112305 -0.697890 -0.000457 9 6 0 -3.112305 0.697890 -0.000457 10 1 0 -1.908956 2.497379 0.001611 11 1 0 -1.908956 -2.497379 0.001612 12 1 0 -4.055821 -1.242506 -0.001338 13 1 0 -4.055821 1.242506 -0.001338 14 6 0 0.647552 1.349501 0.000583 15 1 0 0.781188 2.018194 -0.875567 16 1 0 0.781241 2.019724 0.874795 17 6 0 0.647552 -1.349501 0.000583 18 1 0 0.781241 -2.019725 0.874795 19 1 0 0.781188 -2.018193 -0.875567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275505 0.6758378 0.5999867 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9540744566 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\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_optprodafterRIC_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000397 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.101644665101 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9971 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 16 -0.000017109 0.000000249 -0.000291444 2 8 0.000057677 -0.000000105 0.000131417 3 8 -0.000048044 -0.000000120 0.000173805 4 6 0.000005977 -0.000003045 0.000014698 5 6 0.000001056 0.000014419 0.000029123 6 6 0.000000991 -0.000014445 0.000029124 7 6 0.000006088 0.000002996 0.000014720 8 6 -0.000002222 0.000003754 -0.000005374 9 6 -0.000002199 -0.000003729 -0.000005361 10 1 -0.000003585 -0.000000518 -0.000030467 11 1 -0.000003590 0.000000587 -0.000030477 12 1 0.000002417 -0.000000396 0.000013085 13 1 0.000002410 0.000000381 0.000013077 14 6 -0.000016020 -0.000012670 -0.000217256 15 1 0.000029257 0.000037750 0.000097283 16 1 -0.000013152 -0.000027418 0.000092021 17 6 -0.000016072 0.000012871 -0.000217283 18 1 -0.000013132 0.000027313 0.000092086 19 1 0.000029253 -0.000037874 0.000097226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291444 RMS 0.000070194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177216 RMS 0.000030834 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.99D-06 DEPred=-4.46D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 8.4853D-01 2.1410D-01 Trust test= 1.57D+00 RLast= 7.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33636 0.34878 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44112 0.45685 0.46113 0.46659 0.97480 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.11079612D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48321 -0.71761 0.09017 0.42629 -0.28207 Iteration 1 RMS(Cart)= 0.00077386 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73378 -0.00014 -0.00005 -0.00016 -0.00022 2.73357 R2 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 R3 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R4 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R5 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R6 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R7 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R8 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R9 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R10 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R11 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R12 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R13 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R14 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R15 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R16 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R17 2.09806 -0.00010 -0.00050 -0.00004 -0.00054 2.09752 R18 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R19 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R20 2.09806 -0.00010 -0.00050 -0.00004 -0.00054 2.09752 A1 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 A2 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A3 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A4 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A5 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A6 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A7 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A8 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A9 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A10 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A11 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A12 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A13 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A14 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A15 2.17198 0.00000 -0.00002 0.00001 -0.00002 2.17197 A16 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A17 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A18 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A19 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A20 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A21 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A22 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A23 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A24 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A25 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A26 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A27 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A28 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A29 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A30 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A31 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A32 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A33 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A34 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A35 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A36 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 D1 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D2 -0.12996 0.00000 0.00002 -0.00011 -0.00010 -0.13006 D3 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D4 -1.99305 0.00003 0.00092 0.00008 0.00100 -1.99206 D5 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D6 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D7 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D8 -2.12107 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D9 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D10 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D11 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D12 0.12996 0.00000 -0.00002 0.00011 0.00010 0.13006 D13 1.99305 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D14 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D15 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D16 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D17 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D18 2.12107 0.00002 0.00078 -0.00006 0.00072 2.12180 D19 -0.00079 0.00001 0.00058 0.00019 0.00077 -0.00002 D20 3.14076 0.00002 0.00102 -0.00014 0.00088 -3.14155 D21 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D22 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D23 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D24 -3.14070 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D25 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D26 0.00123 -0.00001 -0.00105 -0.00008 -0.00113 0.00010 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D29 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D32 -1.01300 0.00002 0.00034 0.00052 0.00086 -1.01214 D33 1.01097 0.00002 0.00040 0.00051 0.00091 1.01187 D34 0.00025 -0.00001 -0.00007 -0.00016 -0.00023 0.00003 D35 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D36 -2.13067 0.00003 0.00081 0.00020 0.00100 -2.12966 D37 0.00079 -0.00001 -0.00058 -0.00019 -0.00077 0.00002 D38 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D39 -3.14076 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D40 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D41 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00002 D42 2.13067 -0.00003 -0.00081 -0.00020 -0.00100 2.12966 D43 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D44 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D45 -1.01097 -0.00002 -0.00040 -0.00051 -0.00091 -1.01187 D46 1.01300 -0.00002 -0.00034 -0.00052 -0.00086 1.01214 D47 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D48 3.14070 0.00001 0.00080 0.00000 0.00080 3.14149 D49 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D50 -0.00123 0.00001 0.00105 0.00008 0.00113 -0.00010 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D53 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002859 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-3.206981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.753185 0.000095 0.116099 2 8 0 -2.584793 0.001083 -1.067500 3 8 0 -2.388101 -0.000830 1.415634 4 6 0 1.946156 -1.409035 -0.178510 5 6 0 0.745046 -0.709609 -0.082701 6 6 0 0.745194 0.709578 -0.081619 7 6 0 1.946450 1.408898 -0.176362 8 6 0 3.151288 0.697772 -0.272501 9 6 0 3.151142 -0.698014 -0.273565 10 1 0 1.951361 -2.497449 -0.179740 11 1 0 1.951883 2.497313 -0.175933 12 1 0 4.091908 1.242338 -0.346783 13 1 0 4.091649 -1.242662 -0.348678 14 6 0 -0.597004 -1.349461 0.023331 15 1 0 -0.799665 -2.018190 -0.839072 16 1 0 -0.660966 -2.019585 0.905787 17 6 0 -0.596723 1.349548 0.025388 18 1 0 -0.660545 2.018340 0.908864 19 1 0 -0.799243 2.019633 -0.835995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446540 0.000000 3 O 1.446344 2.490912 0.000000 4 C 3.969580 4.827860 4.828056 0.000000 5 C 2.604680 3.544395 3.544571 1.393213 0.000000 6 C 2.604680 3.544395 3.544571 2.437256 1.419188 7 C 3.969580 4.827860 4.828056 2.817934 2.437256 8 C 4.969066 5.832668 5.832896 2.428953 2.794056 9 C 4.969066 5.832668 5.832896 1.402347 2.413683 10 H 4.477601 5.254282 5.254452 1.088428 2.158932 11 H 4.477601 5.254282 5.254451 3.906352 3.427753 12 H 5.993542 6.829237 6.829502 3.415017 3.883468 13 H 5.993542 6.829237 6.829502 2.158651 3.399212 14 C 1.779511 2.639163 2.639193 2.551853 1.490554 15 H 2.427967 2.704871 3.417100 2.889108 2.161160 16 H 2.428097 3.417319 2.705238 2.888868 2.161022 17 C 1.779511 2.639163 2.639193 3.757337 2.460112 18 H 2.428097 3.417319 2.705238 4.441190 3.224995 19 H 2.427967 2.704871 3.417100 4.441314 3.225065 6 7 8 9 10 6 C 0.000000 7 C 1.393213 0.000000 8 C 2.413683 1.402347 0.000000 9 C 2.794056 2.428953 1.395786 0.000000 10 H 3.427753 3.906352 3.414362 2.164774 0.000000 11 H 2.158932 1.088428 2.164774 3.414362 4.994763 12 H 3.399212 2.158651 1.089420 2.157630 4.312291 13 H 3.883468 3.415017 2.157630 1.089420 2.486737 14 C 2.460112 3.757338 4.281165 3.815905 2.802371 15 H 3.225065 4.441314 4.827782 4.203753 2.869243 16 H 3.224995 4.441190 4.827595 4.203521 2.868968 17 C 1.490554 2.551853 3.815905 4.281165 4.618896 18 H 2.161022 2.888868 4.203521 4.827595 5.329115 19 H 2.161160 2.889108 4.203753 4.827782 5.329215 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.312291 2.485001 0.000000 14 C 4.618896 5.370317 4.704600 0.000000 15 H 5.329215 5.899227 4.976633 1.109959 0.000000 16 H 5.329114 5.899058 4.976408 1.109904 1.750364 17 C 2.802371 4.704600 5.370317 2.699010 3.482834 18 H 2.868968 4.976408 5.899058 3.482856 4.400933 19 H 2.869243 4.976633 5.899226 3.482834 4.037824 16 17 18 19 16 H 0.000000 17 C 3.482856 0.000000 18 H 4.037926 1.109904 0.000000 19 H 4.400933 1.109959 1.750364 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 16 0 1.807506 0.000000 0.000071 2 8 0 2.542909 0.000000 -1.245585 3 8 0 2.543201 0.000000 1.245327 4 6 0 -1.903610 1.408967 0.000013 5 6 0 -0.698654 0.709594 0.000000 6 6 0 -0.698654 -0.709594 0.000000 7 6 0 -1.903610 -1.408967 0.000013 8 6 0 -3.112308 -0.697893 0.000001 9 6 0 -3.112308 0.697893 0.000001 10 1 0 -1.908944 2.497382 0.000035 11 1 0 -1.908944 -2.497382 0.000035 12 1 0 -4.055833 -1.242500 -0.000082 13 1 0 -4.055833 1.242500 -0.000083 14 6 0 0.647551 1.349505 0.000062 15 1 0 0.781348 2.018912 -0.875153 16 1 0 0.781068 2.018963 0.875211 17 6 0 0.647551 -1.349505 0.000061 18 1 0 0.781068 -2.018963 0.875210 19 1 0 0.781348 -2.018912 -0.875154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9535882508 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\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_optprodafterRIC_minopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.101645179180 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9971 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 16 -0.000007320 0.000000122 -0.000146385 2 8 0.000039748 -0.000000063 0.000070961 3 8 -0.000031500 -0.000000057 0.000070539 4 6 0.000004748 -0.000000182 0.000000165 5 6 -0.000001305 -0.000000193 -0.000001903 6 6 -0.000001270 0.000000215 -0.000001914 7 6 0.000004698 0.000000170 0.000000154 8 6 -0.000003455 0.000004541 -0.000005014 9 6 -0.000003458 -0.000004542 -0.000005017 10 1 -0.000000349 0.000000333 -0.000000814 11 1 -0.000000351 -0.000000335 -0.000000810 12 1 -0.000000246 -0.000000505 0.000003357 13 1 -0.000000247 0.000000498 0.000003357 14 6 -0.000000625 0.000001486 -0.000010082 15 1 0.000008892 0.000005536 0.000007034 16 1 -0.000008115 -0.000006205 0.000009705 17 6 -0.000000615 -0.000001471 -0.000010080 18 1 -0.000008119 0.000006199 0.000009713 19 1 0.000008891 -0.000005548 0.000007035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146385 RMS 0.000024845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080913 RMS 0.000011071 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.14D-07 DEPred=-3.21D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.88D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30561 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34878 Eigenvalues --- 0.34879 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44111 0.45689 0.46113 0.46656 0.92316 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61989357D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18751 -0.20163 -0.00440 0.03177 -0.01324 Iteration 1 RMS(Cart)= 0.00008290 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 R2 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R3 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R4 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R5 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R9 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R11 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R12 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R13 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R14 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R15 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R16 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R17 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R18 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R19 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R20 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 A1 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 A2 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A3 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A4 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A5 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A6 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A9 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A11 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A12 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A14 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A15 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A18 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A19 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A20 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A21 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A22 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A23 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A24 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A25 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A26 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A27 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A28 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A29 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A31 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A32 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A33 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A34 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A35 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A36 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 D1 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D2 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D3 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D4 -1.99206 0.00000 0.00018 -0.00004 0.00015 -1.99191 D5 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D6 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D7 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D8 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D9 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D10 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D11 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D12 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 D13 1.99206 0.00000 -0.00018 0.00004 -0.00015 1.99191 D14 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D15 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D16 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D17 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D18 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D19 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D20 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D21 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D22 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D23 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D24 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D25 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D26 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D29 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D32 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D33 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D34 0.00003 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D35 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D36 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D37 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D38 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D39 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D40 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D41 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D42 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D43 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D44 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D45 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01197 D46 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D47 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D48 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D49 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D50 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D53 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.418012D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4465 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4463 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.7795 -DE/DX = 0.0 ! ! R4 R(1,17) 1.7795 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R6 R(4,9) 1.4023 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0884 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4192 -DE/DX = 0.0 ! ! R9 R(5,14) 1.4906 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3932 -DE/DX = 0.0 ! ! R11 R(6,17) 1.4906 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4023 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0884 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3958 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0894 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0894 -DE/DX = 0.0 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1099 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1099 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.869 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.3527 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.3527 -DE/DX = 0.0 ! ! A4 A(3,1,14) 109.364 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.364 -DE/DX = 0.0 ! ! A6 A(14,1,17) 98.6392 -DE/DX = 0.0 ! ! A7 A(5,4,9) 119.4004 -DE/DX = 0.0 ! ! A8 A(5,4,10) 120.4122 -DE/DX = 0.0 ! ! A9 A(9,4,10) 120.1874 -DE/DX = 0.0 ! ! A10 A(4,5,6) 120.1315 -DE/DX = 0.0 ! ! A11 A(4,5,14) 124.4447 -DE/DX = 0.0 ! ! A12 A(6,5,14) 115.4238 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.1315 -DE/DX = 0.0 ! ! A14 A(5,6,17) 115.4238 -DE/DX = 0.0 ! ! A15 A(7,6,17) 124.4447 -DE/DX = 0.0 ! ! A16 A(6,7,8) 119.4004 -DE/DX = 0.0 ! ! A17 A(6,7,11) 120.4122 -DE/DX = 0.0 ! ! A18 A(8,7,11) 120.1874 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.4682 -DE/DX = 0.0 ! ! A20 A(7,8,12) 119.5381 -DE/DX = 0.0 ! ! A21 A(9,8,12) 119.9938 -DE/DX = 0.0 ! ! A22 A(4,9,8) 120.4682 -DE/DX = 0.0 ! ! A23 A(4,9,13) 119.5381 -DE/DX = 0.0 ! ! A24 A(8,9,13) 119.9938 -DE/DX = 0.0 ! ! A25 A(1,14,5) 105.2566 -DE/DX = 0.0 ! ! A26 A(1,14,15) 112.2587 -DE/DX = 0.0 ! ! A27 A(1,14,16) 112.2717 -DE/DX = 0.0 ! ! A28 A(5,14,15) 111.5769 -DE/DX = 0.0 ! ! A29 A(5,14,16) 111.5692 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0913 -DE/DX = 0.0 ! ! A31 A(1,17,6) 105.2566 -DE/DX = 0.0 ! ! A32 A(1,17,18) 112.2716 -DE/DX = 0.0 ! ! A33 A(1,17,19) 112.2587 -DE/DX = 0.0 ! ! A34 A(6,17,18) 111.5692 -DE/DX = 0.0 ! ! A35 A(6,17,19) 111.5769 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0913 -DE/DX = 0.0 ! ! D1 D(2,1,14,5) 114.1164 -DE/DX = 0.0 ! ! D2 D(2,1,14,15) -7.4517 -DE/DX = 0.0 ! ! D3 D(2,1,14,16) -124.3176 -DE/DX = 0.0 ! ! D4 D(3,1,14,5) -114.1365 -DE/DX = 0.0 ! ! D5 D(3,1,14,15) 124.2954 -DE/DX = 0.0 ! ! D6 D(3,1,14,16) 7.4295 -DE/DX = 0.0 ! ! D7 D(17,1,14,5) -0.002 -DE/DX = 0.0 ! ! D8 D(17,1,14,15) -121.5701 -DE/DX = 0.0 ! ! D9 D(17,1,14,16) 121.5641 -DE/DX = 0.0 ! ! D10 D(2,1,17,6) -114.1164 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) 124.3176 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) 7.4517 -DE/DX = 0.0 ! ! D13 D(3,1,17,6) 114.1365 -DE/DX = 0.0 ! ! D14 D(3,1,17,18) -7.4295 -DE/DX = 0.0 ! ! D15 D(3,1,17,19) -124.2954 -DE/DX = 0.0 ! ! D16 D(14,1,17,6) 0.002 -DE/DX = 0.0 ! ! D17 D(14,1,17,18) -121.5641 -DE/DX = 0.0 ! ! D18 D(14,1,17,19) 121.5701 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) -0.0012 -DE/DX = 0.0 ! ! D20 D(9,4,5,14) -179.9977 -DE/DX = 0.0 ! ! D21 D(10,4,5,6) -180.0013 -DE/DX = 0.0 ! ! D22 D(10,4,5,14) 0.0022 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) 0.0012 -DE/DX = 0.0 ! ! D24 D(5,4,9,13) 180.0056 -DE/DX = 0.0 ! ! D25 D(10,4,9,8) 180.0013 -DE/DX = 0.0 ! ! D26 D(10,4,9,13) 0.0058 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,17) -179.9968 -DE/DX = 0.0 ! ! D29 D(14,5,6,7) 179.9968 -DE/DX = 0.0 ! ! D30 D(14,5,6,17) 0.0 -DE/DX = 0.0 ! ! D31 D(4,5,14,1) 179.9981 -DE/DX = 0.0 ! ! D32 D(4,5,14,15) -57.9912 -DE/DX = 0.0 ! ! D33 D(4,5,14,16) 57.976 -DE/DX = 0.0 ! ! D34 D(6,5,14,1) 0.0014 -DE/DX = 0.0 ! ! D35 D(6,5,14,15) 122.0121 -DE/DX = 0.0 ! ! D36 D(6,5,14,16) -122.0206 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.0012 -DE/DX = 0.0 ! ! D38 D(5,6,7,11) 180.0013 -DE/DX = 0.0 ! ! D39 D(17,6,7,8) 179.9977 -DE/DX = 0.0 ! ! D40 D(17,6,7,11) -0.0022 -DE/DX = 0.0 ! ! D41 D(5,6,17,1) -0.0014 -DE/DX = 0.0 ! ! D42 D(5,6,17,18) 122.0206 -DE/DX = 0.0 ! ! D43 D(5,6,17,19) -122.0121 -DE/DX = 0.0 ! ! D44 D(7,6,17,1) -179.9981 -DE/DX = 0.0 ! ! D45 D(7,6,17,18) -57.976 -DE/DX = 0.0 ! ! D46 D(7,6,17,19) 57.9912 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) -0.0012 -DE/DX = 0.0 ! ! D48 D(6,7,8,12) -180.0056 -DE/DX = 0.0 ! ! D49 D(11,7,8,9) -180.0013 -DE/DX = 0.0 ! ! D50 D(11,7,8,12) -0.0058 -DE/DX = 0.0 ! ! D51 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D52 D(7,8,9,13) -180.0045 -DE/DX = 0.0 ! ! D53 D(12,8,9,4) 180.0045 -DE/DX = 0.0 ! ! D54 D(12,8,9,13) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.753185 0.000095 0.116099 2 8 0 -2.584793 0.001083 -1.067500 3 8 0 -2.388101 -0.000830 1.415634 4 6 0 1.946156 -1.409035 -0.178510 5 6 0 0.745046 -0.709609 -0.082701 6 6 0 0.745194 0.709578 -0.081619 7 6 0 1.946450 1.408898 -0.176362 8 6 0 3.151288 0.697772 -0.272501 9 6 0 3.151142 -0.698014 -0.273565 10 1 0 1.951361 -2.497449 -0.179740 11 1 0 1.951883 2.497313 -0.175933 12 1 0 4.091908 1.242338 -0.346783 13 1 0 4.091649 -1.242662 -0.348678 14 6 0 -0.597004 -1.349461 0.023331 15 1 0 -0.799665 -2.018190 -0.839072 16 1 0 -0.660966 -2.019585 0.905787 17 6 0 -0.596723 1.349548 0.025388 18 1 0 -0.660545 2.018340 0.908864 19 1 0 -0.799243 2.019633 -0.835995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446540 0.000000 3 O 1.446344 2.490912 0.000000 4 C 3.969580 4.827860 4.828056 0.000000 5 C 2.604680 3.544395 3.544571 1.393213 0.000000 6 C 2.604680 3.544395 3.544571 2.437256 1.419188 7 C 3.969580 4.827860 4.828056 2.817934 2.437256 8 C 4.969066 5.832668 5.832896 2.428953 2.794056 9 C 4.969066 5.832668 5.832896 1.402347 2.413683 10 H 4.477601 5.254282 5.254452 1.088428 2.158932 11 H 4.477601 5.254282 5.254451 3.906352 3.427753 12 H 5.993542 6.829237 6.829502 3.415017 3.883468 13 H 5.993542 6.829237 6.829502 2.158651 3.399212 14 C 1.779511 2.639163 2.639193 2.551853 1.490554 15 H 2.427967 2.704871 3.417100 2.889108 2.161160 16 H 2.428097 3.417319 2.705238 2.888868 2.161022 17 C 1.779511 2.639163 2.639193 3.757337 2.460112 18 H 2.428097 3.417319 2.705238 4.441190 3.224995 19 H 2.427967 2.704871 3.417100 4.441314 3.225065 6 7 8 9 10 6 C 0.000000 7 C 1.393213 0.000000 8 C 2.413683 1.402347 0.000000 9 C 2.794056 2.428953 1.395786 0.000000 10 H 3.427753 3.906352 3.414362 2.164774 0.000000 11 H 2.158932 1.088428 2.164774 3.414362 4.994763 12 H 3.399212 2.158651 1.089420 2.157630 4.312291 13 H 3.883468 3.415017 2.157630 1.089420 2.486737 14 C 2.460112 3.757338 4.281165 3.815905 2.802371 15 H 3.225065 4.441314 4.827782 4.203753 2.869243 16 H 3.224995 4.441190 4.827595 4.203521 2.868968 17 C 1.490554 2.551853 3.815905 4.281165 4.618896 18 H 2.161022 2.888868 4.203521 4.827595 5.329115 19 H 2.161160 2.889108 4.203753 4.827782 5.329215 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.312291 2.485001 0.000000 14 C 4.618896 5.370317 4.704600 0.000000 15 H 5.329215 5.899227 4.976633 1.109959 0.000000 16 H 5.329114 5.899058 4.976408 1.109904 1.750364 17 C 2.802371 4.704600 5.370317 2.699010 3.482834 18 H 2.868968 4.976408 5.899058 3.482856 4.400933 19 H 2.869243 4.976633 5.899226 3.482834 4.037824 16 17 18 19 16 H 0.000000 17 C 3.482856 0.000000 18 H 4.037926 1.109904 0.000000 19 H 4.400933 1.109959 1.750364 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 16 0 1.807506 0.000000 0.000071 2 8 0 2.542909 0.000000 -1.245585 3 8 0 2.543201 0.000000 1.245327 4 6 0 -1.903610 1.408967 0.000013 5 6 0 -0.698654 0.709594 0.000000 6 6 0 -0.698654 -0.709594 0.000000 7 6 0 -1.903610 -1.408967 0.000013 8 6 0 -3.112308 -0.697893 0.000001 9 6 0 -3.112308 0.697893 0.000001 10 1 0 -1.908944 2.497382 0.000035 11 1 0 -1.908944 -2.497382 0.000035 12 1 0 -4.055833 -1.242500 -0.000082 13 1 0 -4.055833 1.242500 -0.000083 14 6 0 0.647551 1.349505 0.000062 15 1 0 0.781348 2.018912 -0.875153 16 1 0 0.781068 2.018963 0.875211 17 6 0 0.647551 -1.349505 0.000061 18 1 0 0.781068 -2.018963 0.875210 19 1 0 0.781348 -2.018912 -0.875154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 2 1PX 0.05321 -0.13033 0.00088 0.25446 0.00000 3 1PY 0.00000 0.00000 0.00000 0.00000 0.12056 4 1PZ 0.00023 -0.00021 0.45512 -0.00155 0.00000 5 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 6 1D+1 0.00008 -0.00006 0.09997 -0.00032 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01982 10 2 O 1S 0.32630 -0.17509 -0.58656 0.25195 0.00000 11 1PX -0.12027 0.03547 0.13609 -0.01123 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 13 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 14 3 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 15 1PX -0.12048 0.03563 -0.13606 -0.01033 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 17 1PZ -0.20529 0.09359 -0.15686 -0.09912 0.00000 18 4 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 19 1PX 0.03216 0.01606 -0.00048 -0.14982 0.05676 20 1PY -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 21 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 22 5 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 23 1PX 0.06148 -0.09871 -0.00070 -0.17684 -0.02740 24 1PY -0.04082 -0.06813 0.00014 0.04605 0.20382 25 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 26 6 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 27 1PX 0.06148 -0.09871 -0.00070 -0.17684 0.02740 28 1PY 0.04082 0.06813 -0.00014 -0.04605 0.20382 29 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 30 7 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 31 1PX 0.03216 0.01606 -0.00048 -0.14982 -0.05676 32 1PY 0.02940 0.13000 0.00022 0.04886 -0.00718 33 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 34 8 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 35 1PX 0.02234 0.11103 0.00015 0.02775 -0.07835 36 1PY 0.00805 0.06032 0.00026 0.07518 0.11341 37 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 38 9 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 39 1PX 0.02234 0.11103 0.00015 0.02775 0.07835 40 1PY -0.00805 -0.06032 -0.00026 -0.07518 0.11341 41 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 42 10 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 43 11 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 44 12 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 45 13 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 46 14 C 1S 0.24859 0.08742 -0.00107 -0.28034 0.30510 47 1PX 0.03784 -0.09860 0.00015 0.07437 -0.07720 48 1PY -0.10562 -0.02277 0.00028 0.06471 0.02097 49 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 50 15 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 51 16 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 52 17 C 1S 0.24859 0.08742 -0.00107 -0.28034 -0.30510 53 1PX 0.03784 -0.09860 0.00015 0.07437 0.07720 54 1PY 0.10562 0.02277 -0.00028 -0.06471 0.02097 55 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 56 18 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 57 19 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 S 1S 0.00000 0.12757 0.02473 0.00000 0.39206 2 1PX 0.00000 -0.20992 -0.00847 0.00000 -0.12891 3 1PY 0.20758 0.00000 0.00000 -0.21007 0.00000 4 1PZ 0.00000 0.00009 0.00001 0.00000 0.00002 5 1D 0 0.00000 -0.04122 -0.00724 0.00000 -0.01806 6 1D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 7 1D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 8 1D+2 0.00000 -0.02025 -0.01689 0.00000 -0.00974 9 1D-2 -0.03248 0.00000 0.00000 0.02235 0.00000 10 2 O 1S 0.00000 -0.22342 -0.05096 0.00000 -0.38922 11 1PX 0.00000 -0.03442 -0.00709 0.00000 -0.13474 12 1PY 0.05629 0.00000 0.00000 -0.08293 0.00000 13 1PZ 0.00000 -0.03050 0.00386 0.00000 0.16289 14 3 O 1S 0.00000 -0.22323 -0.05095 0.00000 -0.38922 15 1PX 0.00000 -0.03447 -0.00710 0.00000 -0.13486 16 1PY 0.05631 0.00000 0.00000 -0.08297 0.00000 17 1PZ 0.00000 0.03047 -0.00386 0.00000 -0.16292 18 4 C 1S -0.29562 -0.16074 0.30736 0.07734 0.08780 19 1PX 0.13202 -0.17529 -0.02059 0.32334 -0.06184 20 1PY 0.00996 0.02236 0.18922 -0.00583 -0.02923 21 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 22 5 C 1S 0.05263 -0.22495 -0.20015 0.24559 -0.06336 23 1PX 0.17187 0.19152 -0.07531 -0.09794 -0.11082 24 1PY 0.03516 0.05678 0.31934 0.15748 -0.09852 25 1PZ 0.00001 0.00001 0.00001 0.00000 -0.00001 26 6 C 1S -0.05263 -0.22495 -0.20015 -0.24559 -0.06336 27 1PX -0.17187 0.19152 -0.07531 0.09794 -0.11082 28 1PY 0.03516 -0.05678 -0.31934 0.15748 0.09852 29 1PZ -0.00001 0.00001 0.00001 0.00000 -0.00001 30 7 C 1S 0.29562 -0.16074 0.30736 -0.07734 0.08780 31 1PX -0.13202 -0.17529 -0.02059 -0.32334 -0.06184 32 1PY 0.00996 -0.02236 -0.18922 -0.00583 0.02923 33 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 34 8 C 1S 0.24115 0.32270 -0.09273 0.28161 -0.06362 35 1PX 0.06918 -0.14486 0.11907 -0.05310 0.14104 36 1PY -0.16977 0.12247 -0.19274 -0.18931 -0.07427 37 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 38 9 C 1S -0.24115 0.32270 -0.09273 -0.28161 -0.06362 39 1PX -0.06918 -0.14486 0.11907 0.05310 0.14104 40 1PY -0.16977 -0.12247 0.19274 -0.18931 0.07427 41 1PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 42 10 H 1S -0.12763 -0.05764 0.25066 0.02971 0.02039 43 11 H 1S 0.12763 -0.05764 0.25066 -0.02971 0.02039 44 12 H 1S 0.12169 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0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PY 0.99563 37 1PZ 0.00000 0.99624 38 9 C 1S 0.00000 0.00000 1.10575 39 1PX 0.00000 0.00000 0.00000 1.03959 40 1PY 0.00000 0.00000 0.00000 0.00000 0.99563 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.99624 42 10 H 1S 0.00000 0.84247 43 11 H 1S 0.00000 0.00000 0.84247 44 12 H 1S 0.00000 0.00000 0.00000 0.84885 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.84885 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.14666 47 1PX 0.00000 1.15816 48 1PY 0.00000 0.00000 1.23314 49 1PZ 0.00000 0.00000 0.00000 1.25915 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.77286 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.77289 52 17 C 1S 0.00000 1.14666 53 1PX 0.00000 0.00000 1.15816 54 1PY 0.00000 0.00000 0.00000 1.23314 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.25915 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77289 57 19 H 1S 0.00000 0.77286 Gross orbital populations: 1 1 1 S 1S 1.21566 2 1PX 0.65772 3 1PY 0.67442 4 1PZ 0.63878 5 1D 0 0.12834 6 1D+1 0.09426 7 1D-1 0.05866 8 1D+2 0.01415 9 1D-2 0.07360 10 2 O 1S 1.87850 11 1PX 1.72651 12 1PY 1.83956 13 1PZ 1.47969 14 3 O 1S 1.87841 15 1PX 1.72633 16 1PY 1.83948 17 1PZ 1.47989 18 4 C 1S 1.10634 19 1PX 0.97272 20 1PY 1.07362 21 1PZ 1.01697 22 5 C 1S 1.08286 23 1PX 0.92099 24 1PY 0.94869 25 1PZ 1.00443 26 6 C 1S 1.08286 27 1PX 0.92099 28 1PY 0.94869 29 1PZ 1.00443 30 7 C 1S 1.10634 31 1PX 0.97272 32 1PY 1.07362 33 1PZ 1.01697 34 8 C 1S 1.10575 35 1PX 1.03959 36 1PY 0.99563 37 1PZ 0.99624 38 9 C 1S 1.10575 39 1PX 1.03959 40 1PY 0.99563 41 1PZ 0.99624 42 10 H 1S 0.84247 43 11 H 1S 0.84247 44 12 H 1S 0.84885 45 13 H 1S 0.84885 46 14 C 1S 1.14666 47 1PX 1.15816 48 1PY 1.23314 49 1PZ 1.25915 50 15 H 1S 0.77286 51 16 H 1S 0.77289 52 17 C 1S 1.14666 53 1PX 1.15816 54 1PY 1.23314 55 1PZ 1.25915 56 18 H 1S 0.77289 57 19 H 1S 0.77286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.555580 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.924259 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.924115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169651 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.956972 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.956972 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 4.169651 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137211 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137211 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842475 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848855 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772861 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772888 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772861 Mulliken charges: 1 1 S 2.444420 2 O -0.924259 3 O -0.924115 4 C -0.169651 5 C 0.043028 6 C 0.043028 7 C -0.169651 8 C -0.137211 9 C -0.137211 10 H 0.157525 11 H 0.157525 12 H 0.151145 13 H 0.151145 14 C -0.797111 15 H 0.227139 16 H 0.227112 17 C -0.797111 18 H 0.227112 19 H 0.227139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.444420 2 O -0.924259 3 O -0.924115 4 C -0.012125 5 C 0.043028 6 C 0.043028 7 C -0.012125 8 C 0.013934 9 C 0.013934 14 C -0.342860 17 C -0.342860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535882508D+02 E-N=-6.097491853409D+02 KE=-3.445633095022D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119350 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633095022D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|LH3115|20-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|S,-1.7531850433,0.0000945052,0.116 0988675|O,-2.584792663,0.0010834498,-1.0675002886|O,-2.388101115,-0.00 08295742,1.415633521|C,1.9461561652,-1.4090345376,-0.1785102883|C,0.74 50458097,-0.7096089268,-0.0827010994|C,0.7451940097,0.7095784008,-0.08 16193382|C,1.9464504746,1.4088984141,-0.1763622228|C,3.1512880006,0.69 77719162,-0.2725011274|C,3.151142219,-0.6980139433,-0.2735651394|H,1.9 513613154,-2.4974491606,-0.1797403173|H,1.951882932,2.4973125401,-0.17 59329918|H,4.0919081183,1.2423377561,-0.3467833896|H,4.0916485924,-1.2 426623453,-0.348677703|C,-0.5970044438,-1.3494606956,0.0233306831|H,-0 .7996647836,-2.0181899376,-0.8390722152|H,-0.6609662461,-2.0195848176, 0.9057869396|C,-0.596722615,1.3495480559,0.0253876959|H,-0.6605446466, 2.0183396459,0.9088643702|H,-0.7992430805,2.0196332666,-0.8359949563|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=4.115e-009|RMSF= 2.485e-005|Dipole=2.1893838,-0.0000971,-0.172871|PG=C01 [X(C8H8O2S1)]| |@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:26:15 2018. 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\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_optprodafterRIC_minopt_test1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.7531850433,0.0000945052,0.1160988675 O,0,-2.584792663,0.0010834498,-1.0675002886 O,0,-2.388101115,-0.0008295742,1.415633521 C,0,1.9461561652,-1.4090345376,-0.1785102883 C,0,0.7450458097,-0.7096089268,-0.0827010994 C,0,0.7451940097,0.7095784008,-0.0816193382 C,0,1.9464504746,1.4088984141,-0.1763622228 C,0,3.1512880006,0.6977719162,-0.2725011274 C,0,3.151142219,-0.6980139433,-0.2735651394 H,0,1.9513613154,-2.4974491606,-0.1797403173 H,0,1.951882932,2.4973125401,-0.1759329918 H,0,4.0919081183,1.2423377561,-0.3467833896 H,0,4.0916485924,-1.2426623453,-0.348677703 C,0,-0.5970044438,-1.3494606956,0.0233306831 H,0,-0.7996647836,-2.0181899376,-0.8390722152 H,0,-0.6609662461,-2.0195848176,0.9057869396 C,0,-0.596722615,1.3495480559,0.0253876959 H,0,-0.6605446466,2.0183396459,0.9088643702 H,0,-0.7992430805,2.0196332666,-0.8359949563 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4465 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4463 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.7795 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.7795 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4192 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.4906 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4023 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0884 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3958 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1099 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.869 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.3527 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.3527 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 109.364 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.364 calculate D2E/DX2 analytically ! ! A6 A(14,1,17) 98.6392 calculate D2E/DX2 analytically ! ! A7 A(5,4,9) 119.4004 calculate D2E/DX2 analytically ! ! A8 A(5,4,10) 120.4122 calculate D2E/DX2 analytically ! ! A9 A(9,4,10) 120.1874 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 120.1315 calculate D2E/DX2 analytically ! ! A11 A(4,5,14) 124.4447 calculate D2E/DX2 analytically ! ! A12 A(6,5,14) 115.4238 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.1315 calculate D2E/DX2 analytically ! ! A14 A(5,6,17) 115.4238 calculate D2E/DX2 analytically ! ! A15 A(7,6,17) 124.4447 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 119.4004 calculate D2E/DX2 analytically ! ! A17 A(6,7,11) 120.4122 calculate D2E/DX2 analytically ! ! A18 A(8,7,11) 120.1874 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 120.4682 calculate D2E/DX2 analytically ! ! A20 A(7,8,12) 119.5381 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 119.9938 calculate D2E/DX2 analytically ! ! A22 A(4,9,8) 120.4682 calculate D2E/DX2 analytically ! ! A23 A(4,9,13) 119.5381 calculate D2E/DX2 analytically ! ! A24 A(8,9,13) 119.9938 calculate D2E/DX2 analytically ! ! A25 A(1,14,5) 105.2566 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 112.2587 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 112.2717 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 111.5769 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 111.5692 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 104.0913 calculate D2E/DX2 analytically ! ! A31 A(1,17,6) 105.2566 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 112.2716 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 112.2587 calculate D2E/DX2 analytically ! ! A34 A(6,17,18) 111.5692 calculate D2E/DX2 analytically ! ! A35 A(6,17,19) 111.5769 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 104.0913 calculate D2E/DX2 analytically ! ! D1 D(2,1,14,5) 114.1164 calculate D2E/DX2 analytically ! ! D2 D(2,1,14,15) -7.4517 calculate D2E/DX2 analytically ! ! D3 D(2,1,14,16) -124.3176 calculate D2E/DX2 analytically ! ! D4 D(3,1,14,5) -114.1365 calculate D2E/DX2 analytically ! ! D5 D(3,1,14,15) 124.2954 calculate D2E/DX2 analytically ! ! D6 D(3,1,14,16) 7.4295 calculate D2E/DX2 analytically ! ! D7 D(17,1,14,5) -0.002 calculate D2E/DX2 analytically ! ! D8 D(17,1,14,15) -121.5701 calculate D2E/DX2 analytically ! ! D9 D(17,1,14,16) 121.5641 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,6) -114.1164 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) 124.3176 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) 7.4517 calculate D2E/DX2 analytically ! ! D13 D(3,1,17,6) 114.1365 calculate D2E/DX2 analytically ! ! D14 D(3,1,17,18) -7.4295 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,19) -124.2954 calculate D2E/DX2 analytically ! ! D16 D(14,1,17,6) 0.002 calculate D2E/DX2 analytically ! ! D17 D(14,1,17,18) -121.5641 calculate D2E/DX2 analytically ! ! D18 D(14,1,17,19) 121.5701 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) -0.0012 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,14) -179.9977 calculate D2E/DX2 analytically ! ! D21 D(10,4,5,6) 179.9987 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,14) 0.0022 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,8) 0.0012 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,13) -179.9944 calculate D2E/DX2 analytically ! ! D25 D(10,4,9,8) -179.9987 calculate D2E/DX2 analytically ! ! D26 D(10,4,9,13) 0.0058 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,17) -179.9968 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,7) 179.9968 calculate D2E/DX2 analytically ! ! D30 D(14,5,6,17) 0.0 calculate D2E/DX2 analytically ! ! D31 D(4,5,14,1) 179.9981 calculate D2E/DX2 analytically ! ! D32 D(4,5,14,15) -57.9912 calculate D2E/DX2 analytically ! ! D33 D(4,5,14,16) 57.976 calculate D2E/DX2 analytically ! ! D34 D(6,5,14,1) 0.0014 calculate D2E/DX2 analytically ! ! D35 D(6,5,14,15) 122.0121 calculate D2E/DX2 analytically ! ! D36 D(6,5,14,16) -122.0206 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) 0.0012 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,11) -179.9987 calculate D2E/DX2 analytically ! ! D39 D(17,6,7,8) 179.9977 calculate D2E/DX2 analytically ! ! D40 D(17,6,7,11) -0.0022 calculate D2E/DX2 analytically ! ! D41 D(5,6,17,1) -0.0014 calculate D2E/DX2 analytically ! ! D42 D(5,6,17,18) 122.0206 calculate D2E/DX2 analytically ! ! D43 D(5,6,17,19) -122.0121 calculate D2E/DX2 analytically ! ! D44 D(7,6,17,1) -179.9981 calculate D2E/DX2 analytically ! ! D45 D(7,6,17,18) -57.976 calculate D2E/DX2 analytically ! ! D46 D(7,6,17,19) 57.9912 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,9) -0.0012 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,12) 179.9944 calculate D2E/DX2 analytically ! ! D49 D(11,7,8,9) 179.9987 calculate D2E/DX2 analytically ! ! D50 D(11,7,8,12) -0.0058 calculate D2E/DX2 analytically ! ! D51 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D52 D(7,8,9,13) 179.9955 calculate D2E/DX2 analytically ! ! D53 D(12,8,9,4) -179.9955 calculate D2E/DX2 analytically ! ! D54 D(12,8,9,13) 0.0 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 16 0 -1.753185 0.000095 0.116099 2 8 0 -2.584793 0.001083 -1.067500 3 8 0 -2.388101 -0.000830 1.415634 4 6 0 1.946156 -1.409035 -0.178510 5 6 0 0.745046 -0.709609 -0.082701 6 6 0 0.745194 0.709578 -0.081619 7 6 0 1.946450 1.408898 -0.176362 8 6 0 3.151288 0.697772 -0.272501 9 6 0 3.151142 -0.698014 -0.273565 10 1 0 1.951361 -2.497449 -0.179740 11 1 0 1.951883 2.497313 -0.175933 12 1 0 4.091908 1.242338 -0.346783 13 1 0 4.091649 -1.242662 -0.348678 14 6 0 -0.597004 -1.349461 0.023331 15 1 0 -0.799665 -2.018190 -0.839072 16 1 0 -0.660966 -2.019585 0.905787 17 6 0 -0.596723 1.349548 0.025388 18 1 0 -0.660545 2.018340 0.908864 19 1 0 -0.799243 2.019633 -0.835995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446540 0.000000 3 O 1.446344 2.490912 0.000000 4 C 3.969580 4.827860 4.828056 0.000000 5 C 2.604680 3.544395 3.544571 1.393213 0.000000 6 C 2.604680 3.544395 3.544571 2.437256 1.419188 7 C 3.969580 4.827860 4.828056 2.817934 2.437256 8 C 4.969066 5.832668 5.832896 2.428953 2.794056 9 C 4.969066 5.832668 5.832896 1.402347 2.413683 10 H 4.477601 5.254282 5.254452 1.088428 2.158932 11 H 4.477601 5.254282 5.254451 3.906352 3.427753 12 H 5.993542 6.829237 6.829502 3.415017 3.883468 13 H 5.993542 6.829237 6.829502 2.158651 3.399212 14 C 1.779511 2.639163 2.639193 2.551853 1.490554 15 H 2.427967 2.704871 3.417100 2.889108 2.161160 16 H 2.428097 3.417319 2.705238 2.888868 2.161022 17 C 1.779511 2.639163 2.639193 3.757337 2.460112 18 H 2.428097 3.417319 2.705238 4.441190 3.224995 19 H 2.427967 2.704871 3.417100 4.441314 3.225065 6 7 8 9 10 6 C 0.000000 7 C 1.393213 0.000000 8 C 2.413683 1.402347 0.000000 9 C 2.794056 2.428953 1.395786 0.000000 10 H 3.427753 3.906352 3.414362 2.164774 0.000000 11 H 2.158932 1.088428 2.164774 3.414362 4.994763 12 H 3.399212 2.158651 1.089420 2.157630 4.312291 13 H 3.883468 3.415017 2.157630 1.089420 2.486737 14 C 2.460112 3.757338 4.281165 3.815905 2.802371 15 H 3.225065 4.441314 4.827782 4.203753 2.869243 16 H 3.224995 4.441190 4.827595 4.203521 2.868968 17 C 1.490554 2.551853 3.815905 4.281165 4.618896 18 H 2.161022 2.888868 4.203521 4.827595 5.329115 19 H 2.161160 2.889108 4.203753 4.827782 5.329215 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 4.312291 2.485001 0.000000 14 C 4.618896 5.370317 4.704600 0.000000 15 H 5.329215 5.899227 4.976633 1.109959 0.000000 16 H 5.329114 5.899058 4.976408 1.109904 1.750364 17 C 2.802371 4.704600 5.370317 2.699010 3.482834 18 H 2.868968 4.976408 5.899058 3.482856 4.400933 19 H 2.869243 4.976633 5.899226 3.482834 4.037824 16 17 18 19 16 H 0.000000 17 C 3.482856 0.000000 18 H 4.037926 1.109904 0.000000 19 H 4.400933 1.109959 1.750364 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 16 0 1.807506 0.000000 0.000071 2 8 0 2.542909 0.000000 -1.245585 3 8 0 2.543201 0.000000 1.245327 4 6 0 -1.903610 1.408967 0.000013 5 6 0 -0.698654 0.709594 0.000000 6 6 0 -0.698654 -0.709594 0.000000 7 6 0 -1.903610 -1.408967 0.000013 8 6 0 -3.112308 -0.697893 0.000001 9 6 0 -3.112308 0.697893 0.000001 10 1 0 -1.908944 2.497382 0.000035 11 1 0 -1.908944 -2.497382 0.000035 12 1 0 -4.055833 -1.242500 -0.000082 13 1 0 -4.055833 1.242500 -0.000083 14 6 0 0.647551 1.349505 0.000062 15 1 0 0.781348 2.018912 -0.875153 16 1 0 0.781068 2.018963 0.875211 17 6 0 0.647551 -1.349505 0.000061 18 1 0 0.781068 -2.018963 0.875210 19 1 0 0.781348 -2.018912 -0.875154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.415690513966 0.000000022741 0.000134759390 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 O2 Shell 2 SP 6 bf 10 - 13 4.805401872043 0.000000208651 -2.353815363584 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 O3 Shell 3 SP 6 bf 14 - 17 4.805953606514 -0.000000336649 2.353326920468 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 C4 Shell 4 SP 6 bf 18 - 21 -3.597301088858 2.662561555310 0.000024614587 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 22 - 25 -1.320264161594 1.340938109933 0.000000911544 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 26 - 29 -1.320264160081 -1.340938064212 0.000000879979 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 30 - 33 -3.597301150420 -2.662561560365 0.000024793385 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 34 - 37 -5.881409593179 -1.318826909960 0.000001350324 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 C9 Shell 9 SP 6 bf 38 - 41 -5.881409559973 1.318826885450 0.000001211101 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 H10 Shell 10 S 6 bf 42 - 42 -3.607380539824 4.719367247745 0.000065215260 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 43 - 43 -3.607380580906 -4.719367259269 0.000065333458 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 44 - 44 -7.664412930516 -2.347985525742 -0.000155855333 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 45 - 45 -7.664412903288 2.347985496238 -0.000156081442 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 C14 Shell 14 SP 6 bf 46 - 49 1.223693230008 2.550194466654 0.000116494405 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 H15 Shell 15 S 6 bf 50 - 50 1.476533008374 3.815191454982 -1.653799432670 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.476004275800 3.815286648833 1.653908343261 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 C17 Shell 17 SP 6 bf 52 - 55 1.223693224515 -2.550194412995 0.000115905621 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 H18 Shell 18 S 6 bf 56 - 56 1.476004336335 -3.815286990086 1.653907421706 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 1.476532839606 -3.815190831462 -1.653800515224 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 340.9535882508 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\lh3115\computational lab\3rdyear\TSS\ex3\ex3_Chele_optprodafterRIC_minopt_test1.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=1902523. 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) = -0.101645179177 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 2 1PX 0.05321 -0.13033 0.00088 0.25446 0.00000 3 1PY 0.00000 0.00000 0.00000 0.00000 0.12056 4 1PZ 0.00023 -0.00021 0.45512 -0.00155 0.00000 5 1D 0 0.04020 -0.02980 0.00013 0.04991 0.00000 6 1D+1 0.00008 -0.00006 0.09997 -0.00032 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 8 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 -0.01982 10 2 O 1S 0.32630 -0.17509 -0.58656 0.25195 0.00000 11 1PX -0.12027 0.03547 0.13609 -0.01123 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 13 1PZ 0.20512 -0.09343 -0.15655 0.10016 0.00000 14 3 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 15 1PX -0.12048 0.03563 -0.13606 -0.01033 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.02789 17 1PZ -0.20529 0.09359 -0.15686 -0.09912 0.00000 18 4 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 19 1PX 0.03216 0.01606 -0.00048 -0.14982 0.05676 20 1PY -0.02940 -0.13000 -0.00022 -0.04886 -0.00718 21 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 22 5 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 23 1PX 0.06148 -0.09871 -0.00070 -0.17684 -0.02740 24 1PY -0.04082 -0.06813 0.00014 0.04605 0.20382 25 1PZ 0.00001 0.00000 0.01281 -0.00005 0.00001 26 6 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 27 1PX 0.06148 -0.09871 -0.00070 -0.17684 0.02740 28 1PY 0.04082 0.06813 -0.00014 -0.04605 0.20382 29 1PZ 0.00001 0.00000 0.01281 -0.00005 -0.00001 30 7 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 31 1PX 0.03216 0.01606 -0.00048 -0.14982 -0.05676 32 1PY 0.02940 0.13000 0.00022 0.04886 -0.00718 33 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 34 8 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 35 1PX 0.02234 0.11103 0.00015 0.02775 -0.07835 36 1PY 0.00805 0.06032 0.00026 0.07518 0.11341 37 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 38 9 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 39 1PX 0.02234 0.11103 0.00015 0.02775 0.07835 40 1PY -0.00805 -0.06032 -0.00026 -0.07518 0.11341 41 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 42 10 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 43 11 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 44 12 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 45 13 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 46 14 C 1S 0.24859 0.08742 -0.00107 -0.28034 0.30510 47 1PX 0.03784 -0.09860 0.00015 0.07437 -0.07720 48 1PY -0.10562 -0.02277 0.00028 0.06471 0.02097 49 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 50 15 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 51 16 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 52 17 C 1S 0.24859 0.08742 -0.00107 -0.28034 -0.30510 53 1PX 0.03784 -0.09860 0.00015 0.07437 0.07720 54 1PY 0.10562 0.02277 -0.00028 -0.06471 0.02097 55 1PZ 0.00002 -0.00002 0.05006 -0.00018 0.00000 56 18 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 57 19 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 S 1S 0.00000 0.12757 0.02473 0.00000 0.39206 2 1PX 0.00000 -0.20992 -0.00847 0.00000 -0.12891 3 1PY 0.20758 0.00000 0.00000 -0.21007 0.00000 4 1PZ 0.00000 0.00009 0.00001 0.00000 0.00002 5 1D 0 0.00000 -0.04122 -0.00724 0.00000 -0.01806 6 1D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 7 1D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 8 1D+2 0.00000 -0.02025 -0.01689 0.00000 -0.00974 9 1D-2 -0.03248 0.00000 0.00000 0.02235 0.00000 10 2 O 1S 0.00000 -0.22342 -0.05096 0.00000 -0.38922 11 1PX 0.00000 -0.03442 -0.00709 0.00000 -0.13474 12 1PY 0.05629 0.00000 0.00000 -0.08293 0.00000 13 1PZ 0.00000 -0.03050 0.00386 0.00000 0.16289 14 3 O 1S 0.00000 -0.22323 -0.05095 0.00000 -0.38922 15 1PX 0.00000 -0.03447 -0.00710 0.00000 -0.13486 16 1PY 0.05631 0.00000 0.00000 -0.08297 0.00000 17 1PZ 0.00000 0.03047 -0.00386 0.00000 -0.16292 18 4 C 1S -0.29562 -0.16074 0.30736 0.07734 0.08780 19 1PX 0.13202 -0.17529 -0.02059 0.32334 -0.06184 20 1PY 0.00996 0.02236 0.18922 -0.00583 -0.02923 21 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 22 5 C 1S 0.05263 -0.22495 -0.20015 0.24559 -0.06336 23 1PX 0.17187 0.19152 -0.07531 -0.09794 -0.11082 24 1PY 0.03516 0.05678 0.31934 0.15748 -0.09852 25 1PZ 0.00001 0.00001 0.00001 0.00000 -0.00001 26 6 C 1S -0.05263 -0.22495 -0.20015 -0.24559 -0.06336 27 1PX -0.17187 0.19152 -0.07531 0.09794 -0.11082 28 1PY 0.03516 -0.05678 -0.31934 0.15748 0.09852 29 1PZ -0.00001 0.00001 0.00001 0.00000 -0.00001 30 7 C 1S 0.29562 -0.16074 0.30736 -0.07734 0.08780 31 1PX -0.13202 -0.17529 -0.02059 -0.32334 -0.06184 32 1PY 0.00996 -0.02236 -0.18922 -0.00583 0.02923 33 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 34 8 C 1S 0.24115 0.32270 -0.09273 0.28161 -0.06362 35 1PX 0.06918 -0.14486 0.11907 -0.05310 0.14104 36 1PY -0.16977 0.12247 -0.19274 -0.18931 -0.07427 37 1PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 38 9 C 1S -0.24115 0.32270 -0.09273 -0.28161 -0.06362 39 1PX -0.06918 -0.14486 0.11907 0.05310 0.14104 40 1PY -0.16977 -0.12247 0.19274 -0.18931 0.07427 41 1PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 42 10 H 1S -0.12763 -0.05764 0.25066 0.02971 0.02039 43 11 H 1S 0.12763 -0.05764 0.25066 -0.02971 0.02039 44 12 H 1S 0.12169 0.18156 -0.04466 0.21187 -0.08173 45 13 H 1S -0.12169 0.18156 -0.04466 -0.21187 -0.08173 46 14 C 1S 0.38425 0.24470 0.16189 -0.17555 -0.14976 47 1PX 0.02044 0.09926 0.06434 -0.20999 0.18813 48 1PY 0.02815 -0.01702 0.16500 -0.04846 -0.22168 49 1PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 50 15 H 1S 0.17968 0.10674 0.13433 -0.11079 -0.13510 51 16 H 1S 0.17969 0.10675 0.13436 -0.11077 -0.13515 52 17 C 1S -0.38425 0.24470 0.16189 0.17555 -0.14976 53 1PX -0.02044 0.09926 0.06434 0.20999 0.18813 54 1PY 0.02815 0.01702 -0.16500 -0.04846 0.22168 55 1PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 56 18 H 1S -0.17969 0.10675 0.13436 0.11077 -0.13515 57 19 H 1S -0.17968 0.10674 0.13433 0.11079 -0.13510 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 1 1 S 1S -0.00400 0.00000 0.00004 0.09694 0.00000 2 1PX -0.05859 0.00000 0.00002 0.22274 0.00000 3 1PY 0.00000 0.22148 0.00000 0.00000 -0.34348 4 1PZ 0.00000 0.00000 0.16705 -0.00007 0.00000 5 1D 0 0.00334 0.00000 0.00002 0.01831 0.00000 6 1D+1 0.00000 0.00000 -0.02438 0.00002 0.00000 7 1D-1 0.00000 0.00001 0.00000 0.00000 0.00002 8 1D+2 0.02079 0.00000 0.00000 0.01945 0.00000 9 1D-2 0.00000 0.00580 0.00000 0.00000 0.00293 10 2 O 1S 0.04988 0.00000 0.18784 -0.21680 0.00000 11 1PX -0.00500 0.00000 0.17023 -0.00458 0.00000 12 1PY 0.00000 0.16429 0.00000 0.00000 -0.28695 13 1PZ -0.03615 0.00000 -0.08915 0.28208 0.00000 14 3 O 1S 0.04988 0.00000 -0.18790 -0.21678 0.00000 15 1PX -0.00499 0.00000 -0.17036 -0.00458 0.00000 16 1PY 0.00000 0.16441 0.00000 0.00000 -0.28705 17 1PZ 0.03616 0.00000 -0.08919 -0.28220 0.00000 18 4 C 1S 0.07110 0.18958 -0.00001 -0.02935 -0.02305 19 1PX -0.06022 0.00754 0.00008 0.33086 -0.04597 20 1PY 0.29968 0.21579 0.00001 0.06104 0.37273 21 1PZ 0.00000 0.00000 0.14016 -0.00004 0.00008 22 5 C 1S 0.06703 -0.18957 0.00001 0.09026 -0.10920 23 1PX 0.20887 -0.16464 -0.00004 -0.14147 0.15260 24 1PY -0.02675 -0.08512 0.00005 0.17984 -0.01107 25 1PZ 0.00000 -0.00001 0.27423 -0.00007 0.00014 26 6 C 1S 0.06703 0.18957 0.00001 0.09026 0.10920 27 1PX 0.20887 0.16464 -0.00004 -0.14147 -0.15260 28 1PY 0.02675 -0.08512 -0.00005 -0.17984 -0.01107 29 1PZ 0.00000 0.00001 0.27423 -0.00007 -0.00014 30 7 C 1S 0.07110 -0.18958 -0.00001 -0.02935 0.02305 31 1PX -0.06022 -0.00754 0.00008 0.33086 0.04597 32 1PY -0.29968 0.21579 -0.00001 -0.06104 0.37273 33 1PZ 0.00000 0.00000 0.14016 -0.00004 -0.00008 34 8 C 1S 0.02046 0.19510 0.00000 0.00061 0.05042 35 1PX -0.23822 -0.16058 -0.00007 -0.31850 0.12781 36 1PY -0.24113 -0.10136 0.00005 0.15399 0.00228 37 1PZ -0.00002 -0.00001 0.08117 -0.00004 -0.00002 38 9 C 1S 0.02046 -0.19510 0.00000 0.00061 -0.05042 39 1PX -0.23822 0.16058 -0.00007 -0.31850 -0.12781 40 1PY 0.24113 -0.10136 -0.00005 -0.15399 0.00228 41 1PZ -0.00002 0.00001 0.08117 -0.00004 0.00002 42 10 H 1S 0.22663 0.24504 0.00000 0.02681 0.25638 43 11 H 1S 0.22663 -0.24504 0.00000 0.02681 -0.25638 44 12 H 1S 0.22355 0.22920 0.00002 0.13612 -0.05306 45 13 H 1S 0.22355 -0.22920 0.00002 0.13612 0.05306 46 14 C 1S -0.09139 -0.03116 -0.00004 -0.05939 0.02787 47 1PX -0.15539 0.31265 -0.00006 -0.07525 -0.16513 48 1PY -0.23936 0.08008 0.00000 0.12271 0.22398 49 1PZ -0.00002 -0.00004 0.45639 -0.00011 0.00058 50 15 H 1S -0.14226 0.04339 -0.22782 0.01235 0.08937 51 16 H 1S -0.14227 0.04331 0.22777 0.01225 0.09002 52 17 C 1S -0.09139 0.03116 -0.00004 -0.05939 -0.02787 53 1PX -0.15539 -0.31265 -0.00006 -0.07525 0.16513 54 1PY 0.23936 0.08008 0.00000 -0.12271 0.22398 55 1PZ -0.00002 0.00004 0.45639 -0.00011 -0.00058 56 18 H 1S -0.14227 -0.04331 0.22777 0.01225 -0.09002 57 19 H 1S -0.14226 -0.04339 -0.22782 0.01235 -0.08937 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 S 1S 0.00000 0.04908 0.00000 0.03812 0.00024 2 1PX 0.00000 -0.23322 0.00000 -0.26959 -0.00115 3 1PY 0.00031 0.00000 -0.24891 0.00000 0.00000 4 1PZ 0.00000 0.00005 0.00000 0.00125 -0.27787 5 1D 0 0.00000 0.01455 0.00000 0.01377 0.00004 6 1D+1 0.00000 -0.00001 0.00000 0.00038 -0.09794 7 1D-1 0.05496 0.00000 -0.00005 0.00000 0.00000 8 1D+2 0.00000 -0.01248 0.00000 -0.06502 -0.00028 9 1D-2 0.00002 0.00000 0.01818 0.00000 0.00000 10 2 O 1S 0.00000 0.09322 0.00000 0.11296 -0.28082 11 1PX 0.00000 -0.11910 0.00000 -0.16547 -0.35054 12 1PY -0.09678 0.00000 -0.21108 0.00000 0.00000 13 1PZ 0.00000 -0.20344 0.00000 -0.30678 0.38763 14 3 O 1S 0.00000 0.09321 0.00000 0.11059 0.28173 15 1PX 0.00000 -0.11919 0.00000 -0.16856 0.34946 16 1PY 0.09736 0.00000 -0.21139 0.00000 0.00000 17 1PZ 0.00000 0.20360 0.00000 0.30383 0.39004 18 4 C 1S 0.00004 0.03625 0.03194 0.01222 0.00006 19 1PX 0.00003 0.17986 -0.01608 0.17068 0.00077 20 1PY -0.00045 0.05042 -0.28756 -0.01822 -0.00006 21 1PZ 0.07018 -0.00001 -0.00002 -0.00070 0.15907 22 5 C 1S 0.00007 -0.06410 -0.05013 0.00463 0.00001 23 1PX -0.00023 0.02988 -0.20993 -0.29196 -0.00127 24 1PY -0.00001 0.31987 -0.02290 -0.10465 -0.00043 25 1PZ 0.12908 -0.00003 -0.00004 -0.00085 0.19564 26 6 C 1S -0.00007 -0.06410 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0.77289 52 17 C 1S 1.14666 53 1PX 1.15816 54 1PY 1.23314 55 1PZ 1.25915 56 18 H 1S 0.77289 57 19 H 1S 0.77286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.555580 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.924259 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.924115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169651 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.956972 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.956972 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797111 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772861 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772888 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772861 Mulliken charges: 1 1 S 2.444420 2 O -0.924259 3 O -0.924115 4 C -0.169651 5 C 0.043028 6 C 0.043028 7 C -0.169651 8 C -0.137211 9 C -0.137211 10 H 0.157525 11 H 0.157525 12 H 0.151145 13 H 0.151145 14 C -0.797111 15 H 0.227139 16 H 0.227112 17 C -0.797111 18 H 0.227112 19 H 0.227139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.444420 2 O -0.924259 3 O -0.924115 4 C -0.012125 5 C 0.043028 6 C 0.043028 7 C -0.012125 8 C 0.013934 9 C 0.013934 14 C -0.342860 17 C -0.342860 APT charges: 1 1 S 3.461497 2 O -1.257621 3 O -1.257627 4 C -0.190069 5 C 0.135116 6 C 0.135116 7 C -0.190069 8 C -0.187364 9 C -0.187364 10 H 0.187810 11 H 0.187810 12 H 0.190318 13 H 0.190318 14 C -1.152565 15 H 0.271849 16 H 0.271822 17 C -1.152565 18 H 0.271822 19 H 0.271849 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 S 3.461497 2 O -1.257621 3 O -1.257627 4 C -0.002259 5 C 0.135116 6 C 0.135116 7 C -0.002259 8 C 0.002955 9 C 0.002955 14 C -0.608894 17 C -0.608894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0021 Tot= 5.5822 N-N= 3.409535882508D+02 E-N=-6.097491853514D+02 KE=-3.445633094670D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119350 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633094670D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 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 --- -2.8246 -0.9772 -0.0870 -0.0094 0.4721 1.7068 Low frequencies --- 51.5820 127.8421 230.4199 Diagonal vibrational polarizability: 47.8227851 41.0217722 108.7767550 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 -- 51.5819 127.8421 230.4199 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 2 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 3 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 4 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 5 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 6 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 7 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 8 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 9 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 11 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 12 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 13 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 14 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 15 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 16 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 17 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 18 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4052 298.7352 299.2857 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9322 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.14 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.22 0.00 0.42 0.00 0.16 0.00 0.23 0.00 3 8 0.00 -0.22 0.00 0.42 0.00 -0.16 0.00 0.23 0.00 4 6 0.00 0.00 0.02 -0.21 -0.03 0.00 0.16 -0.04 0.00 5 6 0.00 0.00 -0.03 -0.17 -0.01 0.00 0.03 -0.25 0.00 6 6 0.00 0.00 0.03 -0.17 0.01 0.00 -0.03 -0.25 0.00 7 6 0.00 0.00 -0.02 -0.21 0.03 0.00 -0.16 -0.04 0.00 8 6 0.00 0.00 -0.04 -0.24 0.00 0.00 -0.07 0.16 0.00 9 6 0.00 0.00 0.04 -0.24 0.00 0.00 0.07 0.16 0.00 10 1 0.00 0.00 0.03 -0.21 -0.03 0.00 0.37 -0.04 0.00 11 1 0.00 0.00 -0.03 -0.21 0.03 0.00 -0.37 -0.04 0.00 12 1 0.00 0.00 -0.09 -0.22 -0.02 0.00 -0.14 0.28 0.00 13 1 0.00 0.00 0.09 -0.22 0.02 0.00 0.14 0.28 0.00 14 6 0.00 0.00 -0.18 -0.08 -0.12 0.00 -0.05 -0.16 0.00 15 1 -0.03 -0.24 -0.38 -0.10 -0.11 0.00 -0.10 -0.13 0.00 16 1 0.03 0.24 -0.38 -0.10 -0.11 0.00 -0.10 -0.13 0.00 17 6 0.00 0.00 0.18 -0.08 0.12 0.00 0.05 -0.16 0.00 18 1 -0.03 0.24 0.38 -0.10 0.11 0.00 0.10 -0.13 0.00 19 1 0.03 -0.24 0.38 -0.10 0.11 0.00 0.10 -0.13 0.00 7 8 9 A A A Frequencies -- 324.9288 403.9903 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.9678 14.2633 151.1839 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 2 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 3 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 7 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 11 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 12 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 13 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 15 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 16 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 17 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 18 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 19 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9640 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 3 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 4 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 5 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 6 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 7 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 8 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 9 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 10 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 11 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 12 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 13 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 14 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 15 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 16 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 17 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 18 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 19 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9466 637.9519 796.5455 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7035 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 3 8 -0.01 0.00 0.09 0.00 0.01 0.00 0.01 0.00 0.01 4 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 5 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 6 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 7 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 8 6 0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 9 6 0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 10 1 0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 11 1 0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 12 1 0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 13 1 0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 14 6 -0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 15 1 -0.16 -0.21 -0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 16 1 -0.16 -0.21 0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 17 6 -0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 18 1 -0.16 0.21 0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 19 1 -0.16 0.21 -0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0035 198.6594 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.25 0.00 2 8 0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 3 8 0.04 0.00 0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 -0.03 0.06 0.00 0.05 0.24 0.00 -0.05 0.01 0.00 5 6 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 0.02 0.00 6 6 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 0.02 0.00 7 6 -0.03 -0.06 0.00 -0.05 0.24 0.00 0.05 0.01 0.00 8 6 0.03 -0.01 0.00 -0.28 -0.17 0.00 0.08 0.01 0.00 9 6 0.03 0.01 0.00 0.28 -0.17 0.00 -0.08 0.01 0.00 10 1 -0.04 0.06 0.00 -0.15 0.22 0.00 -0.10 0.01 0.00 11 1 -0.04 -0.06 0.00 0.15 0.22 0.00 0.10 0.01 0.00 12 1 -0.01 0.06 0.00 -0.30 -0.08 0.00 0.13 -0.09 0.00 13 1 -0.01 -0.06 0.00 0.30 -0.08 0.00 -0.13 -0.09 0.00 14 6 -0.15 0.32 0.00 -0.13 -0.14 0.00 0.24 -0.30 0.00 15 1 -0.26 0.32 0.02 -0.20 -0.13 -0.02 0.25 -0.27 -0.03 16 1 -0.26 0.32 -0.02 -0.20 -0.13 0.02 0.25 -0.27 0.03 17 6 -0.15 -0.32 0.00 0.13 -0.14 0.00 -0.24 -0.30 0.00 18 1 -0.26 -0.32 -0.02 0.20 -0.13 -0.02 -0.25 -0.27 -0.03 19 1 -0.26 -0.32 0.02 0.20 -0.13 0.02 -0.25 -0.27 0.03 19 20 21 A A A Frequencies -- 874.6259 885.0647 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7332 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 3 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 4 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 0.02 5 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 0.05 7 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 0.02 8 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 -0.05 9 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.05 10 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 -0.07 11 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 -0.07 12 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 0.29 13 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 0.29 14 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 -0.15 15 1 0.07 -0.32 -0.16 0.37 0.08 0.03 -0.06 0.39 0.18 16 1 -0.07 0.32 -0.16 0.37 0.08 -0.03 0.06 -0.39 0.18 17 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 -0.15 18 1 0.07 0.32 0.16 0.37 -0.08 -0.03 0.06 0.39 0.18 19 1 -0.07 -0.32 0.16 0.37 -0.08 0.03 -0.06 -0.39 0.18 22 23 24 A A A Frequencies -- 913.2306 956.4804 983.6269 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9718 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 5 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 6 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 7 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 8 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 9 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 12 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 13 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 14 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 16 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 17 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 19 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4417 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4300 93.1826 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 2 8 -0.32 0.00 0.50 0.02 0.00 -0.03 0.00 0.00 0.00 3 8 -0.32 0.00 -0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 4 6 -0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 5 6 0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 6 6 0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 7 6 -0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 8 6 0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 11 1 0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 12 1 -0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 -0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 14 6 0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 15 1 -0.12 -0.07 -0.05 0.48 0.00 0.05 0.49 -0.02 0.04 16 1 -0.10 -0.07 0.05 -0.48 0.00 0.05 -0.49 0.02 0.04 17 6 0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 18 1 -0.10 0.07 0.05 -0.48 0.00 0.05 0.49 0.02 -0.04 19 1 -0.12 0.07 -0.05 0.48 0.00 0.05 -0.49 -0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2886 1136.9221 1146.4479 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8470 16.4575 7.7238 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 2 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 5 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 6 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 7 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 8 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 9 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 10 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 11 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 12 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 13 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 14 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 15 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 16 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 17 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 18 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 19 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7187 1204.2265 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6437 29.9623 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 10 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 11 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 12 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.15 0.00 13 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 14 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 15 1 -0.33 0.26 0.09 -0.18 0.34 0.26 0.19 -0.35 -0.27 16 1 0.33 -0.26 0.10 -0.18 0.34 -0.26 0.19 -0.34 0.27 17 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 18 1 0.33 0.26 0.10 0.18 0.34 0.26 0.19 0.34 0.27 19 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 0.19 0.35 -0.27 34 35 36 A A A Frequencies -- 1219.2355 1232.4375 1246.4578 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8758 119.5472 291.7948 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 5 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 6 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 7 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 8 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 9 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 10 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 0.00 11 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 12 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.21 -0.26 0.00 13 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 0.21 0.26 0.00 14 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 15 1 -0.39 -0.14 -0.18 0.14 0.16 0.16 0.39 0.09 0.15 16 1 -0.39 -0.14 0.18 0.14 0.16 -0.16 0.39 0.09 -0.15 17 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 18 1 0.39 -0.14 -0.18 0.14 -0.16 -0.16 0.39 -0.09 -0.15 19 1 0.39 -0.14 0.18 0.14 -0.16 0.16 0.39 -0.09 0.15 37 38 39 A A A Frequencies -- 1256.0960 1288.6221 1374.3367 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9260 0.2384 58.1376 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 3 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 4 6 -0.02 0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 5 6 -0.06 -0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 6 6 0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 7 6 0.02 0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 8 6 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 9 6 0.01 0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 10 1 -0.62 0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 11 1 0.62 0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 12 1 -0.06 0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 13 1 0.06 0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 14 6 0.09 0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 15 1 0.03 -0.11 -0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 16 1 0.03 -0.11 0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 17 6 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 18 1 -0.03 -0.11 -0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 19 1 -0.03 -0.11 0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.3636 1519.2197 1642.0487 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2100 78.3741 0.7412 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.07 0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 5 6 0.21 -0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 6 6 -0.21 -0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 7 6 -0.07 0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 8 6 0.25 -0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 9 6 -0.25 -0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 10 1 -0.01 0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 11 1 0.01 0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 12 1 -0.17 0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 13 1 0.17 0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 14 6 -0.08 -0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 15 1 0.05 -0.03 -0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 16 1 0.05 -0.03 0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 17 6 0.08 -0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 18 1 -0.05 -0.03 -0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 19 1 -0.05 -0.03 0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1660.0085 2657.8711 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2644 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 15 1 -0.03 0.02 0.03 -0.07 -0.32 0.38 0.07 0.32 -0.38 16 1 -0.03 0.02 -0.03 0.07 0.32 0.38 -0.07 -0.32 -0.38 17 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 18 1 0.03 0.02 0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.38 19 1 0.03 0.02 -0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.38 46 47 48 A A A Frequencies -- 2740.0805 2745.4390 2747.2007 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3814 24.1866 4.3542 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 10 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 11 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 12 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 13 1 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 14 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 15 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 16 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 17 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 18 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 49 50 51 A A A Frequencies -- 2753.8326 2758.3001 2767.5533 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7027 331.1391 81.6015 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 9 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 10 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 11 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 12 1 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 13 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 16 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 17 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 19 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036772670.392013007.97335 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46746 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176796D-46 -46.752528 -107.651674 Total V=0 0.786099D+16 15.895477 36.600688 Vib (Bot) 0.240894D-60 -60.618173 -139.578502 Vib (Bot) 1 0.400704D+01 0.602824 1.388053 Vib (Bot) 2 0.159552D+01 0.202903 0.467201 Vib (Bot) 3 0.854623D+00 -0.068225 -0.157094 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821214 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979757 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107110D+03 2.029832 4.673860 Vib (V=0) 1 0.453811D+01 0.656875 1.512511 Vib (V=0) 2 0.217203D+01 0.336866 0.775663 Vib (V=0) 3 0.149014D+01 0.173228 0.398871 Vib (V=0) 4 0.138989D+01 0.142982 0.329227 Vib (V=0) 5 0.130984D+01 0.117219 0.269906 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007320 0.000000122 -0.000146385 2 8 0.000039748 -0.000000063 0.000070962 3 8 -0.000031500 -0.000000056 0.000070538 4 6 0.000004753 -0.000000182 0.000000164 5 6 -0.000001308 -0.000000188 -0.000001903 6 6 -0.000001274 0.000000211 -0.000001914 7 6 0.000004704 0.000000170 0.000000154 8 6 -0.000003458 0.000004546 -0.000005014 9 6 -0.000003461 -0.000004547 -0.000005017 10 1 -0.000000349 0.000000333 -0.000000814 11 1 -0.000000351 -0.000000335 -0.000000810 12 1 -0.000000246 -0.000000505 0.000003357 13 1 -0.000000247 0.000000498 0.000003357 14 6 -0.000000626 0.000001487 -0.000010082 15 1 0.000008892 0.000005536 0.000007034 16 1 -0.000008115 -0.000006205 0.000009705 17 6 -0.000000615 -0.000001473 -0.000010080 18 1 -0.000008119 0.000006199 0.000009713 19 1 0.000008891 -0.000005548 0.000007035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146385 RMS 0.000024845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080914 RMS 0.000011071 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007836 RMS(Int)= 0.00000001 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 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 R2 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R3 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R4 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R5 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R6 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R9 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R11 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R12 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R13 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R14 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R15 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R16 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R17 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R18 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R19 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R20 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 A1 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 A2 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A3 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A4 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A5 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A6 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A9 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A11 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A12 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A14 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A15 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A16 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A17 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A19 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A20 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A21 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A22 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A23 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A24 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A25 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A26 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A27 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A28 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A29 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A30 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A31 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A32 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A33 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A34 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A35 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A36 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 D1 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D2 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D3 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D4 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D5 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D6 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D9 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D10 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D11 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D12 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D13 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D14 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D15 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D16 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D17 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D18 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D19 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D20 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D21 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D22 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D23 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D24 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D25 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D26 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14154 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D29 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D32 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D33 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D34 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D35 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D36 -2.12966 0.00000 0.00000 0.00007 0.00007 -2.12959 D37 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D38 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D39 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D40 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D41 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D42 2.12966 0.00000 0.00000 -0.00008 -0.00008 2.12959 D43 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D44 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D45 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D46 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D47 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D48 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D49 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D50 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D53 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.241805D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4465 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4463 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.7795 -DE/DX = 0.0 ! ! R4 R(1,17) 1.7795 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R6 R(4,9) 1.4023 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0884 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4192 -DE/DX = 0.0 ! ! R9 R(5,14) 1.4906 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3932 -DE/DX = 0.0 ! ! R11 R(6,17) 1.4906 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4023 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0884 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3958 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0894 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0894 -DE/DX = 0.0 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1099 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1099 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.869 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.3527 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.3527 -DE/DX = 0.0 ! ! A4 A(3,1,14) 109.364 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.364 -DE/DX = 0.0 ! ! A6 A(14,1,17) 98.6392 -DE/DX = 0.0 ! ! A7 A(5,4,9) 119.4004 -DE/DX = 0.0 ! ! A8 A(5,4,10) 120.4122 -DE/DX = 0.0 ! ! A9 A(9,4,10) 120.1874 -DE/DX = 0.0 ! ! A10 A(4,5,6) 120.1315 -DE/DX = 0.0 ! ! A11 A(4,5,14) 124.4447 -DE/DX = 0.0 ! ! A12 A(6,5,14) 115.4238 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.1315 -DE/DX = 0.0 ! ! A14 A(5,6,17) 115.4238 -DE/DX = 0.0 ! ! A15 A(7,6,17) 124.4447 -DE/DX = 0.0 ! ! A16 A(6,7,8) 119.4004 -DE/DX = 0.0 ! ! A17 A(6,7,11) 120.4122 -DE/DX = 0.0 ! ! A18 A(8,7,11) 120.1874 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.4682 -DE/DX = 0.0 ! ! A20 A(7,8,12) 119.5381 -DE/DX = 0.0 ! ! A21 A(9,8,12) 119.9938 -DE/DX = 0.0 ! ! A22 A(4,9,8) 120.4682 -DE/DX = 0.0 ! ! A23 A(4,9,13) 119.5381 -DE/DX = 0.0 ! ! A24 A(8,9,13) 119.9938 -DE/DX = 0.0 ! ! A25 A(1,14,5) 105.2566 -DE/DX = 0.0 ! ! A26 A(1,14,15) 112.2587 -DE/DX = 0.0 ! ! A27 A(1,14,16) 112.2717 -DE/DX = 0.0 ! ! A28 A(5,14,15) 111.5769 -DE/DX = 0.0 ! ! A29 A(5,14,16) 111.5692 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0913 -DE/DX = 0.0 ! ! A31 A(1,17,6) 105.2566 -DE/DX = 0.0 ! ! A32 A(1,17,18) 112.2716 -DE/DX = 0.0 ! ! A33 A(1,17,19) 112.2587 -DE/DX = 0.0 ! ! A34 A(6,17,18) 111.5692 -DE/DX = 0.0 ! ! A35 A(6,17,19) 111.5769 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0913 -DE/DX = 0.0 ! ! D1 D(2,1,14,5) 114.1164 -DE/DX = 0.0 ! ! D2 D(2,1,14,15) -7.4517 -DE/DX = 0.0 ! ! D3 D(2,1,14,16) -124.3176 -DE/DX = 0.0 ! ! D4 D(3,1,14,5) -114.1365 -DE/DX = 0.0 ! ! D5 D(3,1,14,15) 124.2954 -DE/DX = 0.0 ! ! D6 D(3,1,14,16) 7.4295 -DE/DX = 0.0 ! ! D7 D(17,1,14,5) -0.002 -DE/DX = 0.0 ! ! D8 D(17,1,14,15) -121.5701 -DE/DX = 0.0 ! ! D9 D(17,1,14,16) 121.5641 -DE/DX = 0.0 ! ! D10 D(2,1,17,6) -114.1164 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) 124.3176 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) 7.4517 -DE/DX = 0.0 ! ! D13 D(3,1,17,6) 114.1365 -DE/DX = 0.0 ! ! D14 D(3,1,17,18) -7.4295 -DE/DX = 0.0 ! ! D15 D(3,1,17,19) -124.2954 -DE/DX = 0.0 ! ! D16 D(14,1,17,6) 0.002 -DE/DX = 0.0 ! ! D17 D(14,1,17,18) -121.5641 -DE/DX = 0.0 ! ! D18 D(14,1,17,19) 121.5701 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) -0.0012 -DE/DX = 0.0 ! ! D20 D(9,4,5,14) 180.0023 -DE/DX = 0.0 ! ! D21 D(10,4,5,6) 179.9987 -DE/DX = 0.0 ! ! D22 D(10,4,5,14) 0.0022 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) 0.0012 -DE/DX = 0.0 ! ! D24 D(5,4,9,13) -179.9944 -DE/DX = 0.0 ! ! D25 D(10,4,9,8) 180.0013 -DE/DX = 0.0 ! ! D26 D(10,4,9,13) 0.0058 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,17) -179.9968 -DE/DX = 0.0 ! ! D29 D(14,5,6,7) -180.0032 -DE/DX = 0.0 ! ! D30 D(14,5,6,17) 0.0 -DE/DX = 0.0 ! ! D31 D(4,5,14,1) -180.0019 -DE/DX = 0.0 ! ! D32 D(4,5,14,15) -57.9912 -DE/DX = 0.0 ! ! D33 D(4,5,14,16) 57.976 -DE/DX = 0.0 ! ! D34 D(6,5,14,1) 0.0014 -DE/DX = 0.0 ! ! D35 D(6,5,14,15) 122.0121 -DE/DX = 0.0 ! ! D36 D(6,5,14,16) -122.0206 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 0.0012 -DE/DX = 0.0 ! ! D38 D(5,6,7,11) 180.0013 -DE/DX = 0.0 ! ! D39 D(17,6,7,8) 179.9977 -DE/DX = 0.0 ! ! D40 D(17,6,7,11) -0.0022 -DE/DX = 0.0 ! ! D41 D(5,6,17,1) -0.0014 -DE/DX = 0.0 ! ! D42 D(5,6,17,18) 122.0206 -DE/DX = 0.0 ! ! D43 D(5,6,17,19) -122.0121 -DE/DX = 0.0 ! ! D44 D(7,6,17,1) 180.0019 -DE/DX = 0.0 ! ! D45 D(7,6,17,18) -57.976 -DE/DX = 0.0 ! ! D46 D(7,6,17,19) 57.9912 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) -0.0012 -DE/DX = 0.0 ! ! D48 D(6,7,8,12) 179.9944 -DE/DX = 0.0 ! ! D49 D(11,7,8,9) 179.9987 -DE/DX = 0.0 ! ! D50 D(11,7,8,12) -0.0058 -DE/DX = 0.0 ! ! D51 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D52 D(7,8,9,13) 179.9955 -DE/DX = 0.0 ! ! D53 D(12,8,9,4) -179.9955 -DE/DX = 0.0 ! ! 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7,-0.00000021,0.00000191,-0.00000470,-0.00000017,-0.00000015,0.0000034 6,-0.00000455,0.00000501,0.00000346,0.00000455,0.00000502,0.00000035,- 0.00000033,0.00000081,0.00000035,0.00000034,0.00000081,0.00000025,0.00 000051,-0.00000336,0.00000025,-0.00000050,-0.00000336,0.00000063,-0.00 000149,0.00001008,-0.00000889,-0.00000554,-0.00000703,0.00000812,0.000 00620,-0.00000970,0.00000062,0.00000147,0.00001008,0.00000812,-0.00000 620,-0.00000971,-0.00000889,0.00000555,-0.00000704|||@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:26:19 2018.