Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9564. 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 18-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo ts unfreez.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.81251 0.3464 0.6833 C 1.82942 1.26922 0.41895 C 0.67606 0.91283 -0.34395 C 0.51855 -0.42841 -0.78636 C 1.54742 -1.37491 -0.47173 C 2.66481 -0.99427 0.23031 H -0.86069 1.92611 -1.53329 H 3.70209 0.61946 1.24589 H 1.92079 2.29408 0.77862 C -0.36483 1.87306 -0.56512 C -0.69499 -0.8503 -1.40461 H 1.42082 -2.40482 -0.8015 H 3.45108 -1.71441 0.45789 H -0.83886 -1.90324 -1.60568 O -1.82827 1.16599 0.23555 S -2.08748 -0.34656 0.27796 O -1.64794 -1.21268 1.34087 H -0.35908 2.80788 -0.0084 H -1.16038 -0.22816 -2.15703 Add virtual bond connecting atoms O15 and C10 Dist= 3.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.374 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4228 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4211 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4333 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.433 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4258 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3734 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0891 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8118 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0881 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.5352 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4398 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8231 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.0785 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.0945 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8657 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.5332 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.5972 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4317 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1168 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.2497 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3901 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.571 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7214 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8847 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 118.3469 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.7683 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5532 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.756 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.6891 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 120.0303 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 104.8884 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 119.5249 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 92.5277 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 114.5461 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 96.5143 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 118.8086 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 119.8467 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 111.9276 calculate D2E/DX2 analytically ! ! A28 A(10,15,16) 122.2144 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 124.1611 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.0337 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 178.7007 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.6951 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.5706 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0917 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4273 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.3775 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1415 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.6622 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.5141 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.0582 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -3.2064 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.344 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.2318 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.1888 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.6131 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 140.6853 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -117.4035 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -10.8159 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -44.5053 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 57.4058 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 163.9935 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5531 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.3333 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.1188 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 5.7676 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -171.6071 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 44.5979 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.818 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -141.977 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2076 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.2827 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -178.676 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.8337 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) -33.8984 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,16) 88.1127 calculate D2E/DX2 analytically ! ! D37 D(18,10,15,16) -156.827 calculate D2E/DX2 analytically ! ! D38 D(10,15,16,17) 91.2331 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812505 0.346398 0.683299 2 6 0 1.829418 1.269221 0.418950 3 6 0 0.676056 0.912825 -0.343946 4 6 0 0.518550 -0.428408 -0.786359 5 6 0 1.547420 -1.374914 -0.471732 6 6 0 2.664813 -0.994270 0.230311 7 1 0 -0.860692 1.926105 -1.533291 8 1 0 3.702091 0.619455 1.245893 9 1 0 1.920785 2.294080 0.778621 10 6 0 -0.364830 1.873059 -0.565115 11 6 0 -0.694994 -0.850302 -1.404612 12 1 0 1.420824 -2.404822 -0.801495 13 1 0 3.451080 -1.714407 0.457887 14 1 0 -0.838857 -1.903237 -1.605676 15 8 0 -1.828273 1.165989 0.235547 16 16 0 -2.087480 -0.346563 0.277960 17 8 0 -1.647941 -1.212682 1.340871 18 1 0 -0.359084 2.807882 -0.008397 19 1 0 -1.160380 -0.228159 -2.157034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374024 0.000000 3 C 2.437311 1.428031 0.000000 4 C 2.832393 2.460303 1.421071 0.000000 5 C 2.428467 2.804334 2.451398 1.432982 0.000000 6 C 1.422815 2.420095 2.814594 2.441365 1.373434 7 H 4.571774 3.388131 2.191546 2.829125 4.221687 8 H 1.087398 2.147774 3.430822 3.919566 3.401522 9 H 2.144229 1.089976 2.171951 3.439094 3.894137 10 C 3.739611 2.479461 1.433321 2.475088 3.770245 11 C 4.253706 3.767016 2.472531 1.425805 2.484734 12 H 3.422075 3.892946 3.430862 2.172680 1.088798 13 H 2.169218 3.396077 3.904618 3.435356 2.145546 14 H 4.861348 4.613382 3.437605 2.165399 2.694304 15 O 4.733818 3.663741 2.582938 3.015621 4.283892 16 S 4.965314 4.239425 3.099993 2.816179 3.851239 17 O 4.770609 4.370561 3.571743 3.135901 3.677252 18 H 4.073859 2.709178 2.185257 3.442243 4.620089 19 H 4.917461 4.220987 2.821636 2.176616 3.389317 6 7 8 9 10 6 C 0.000000 7 H 4.905922 0.000000 8 H 2.170590 5.500017 0.000000 9 H 3.415767 3.635513 2.489129 0.000000 10 C 4.246530 1.089063 4.625053 2.684571 0.000000 11 C 3.739252 2.784322 5.340386 4.636372 2.868878 12 H 2.145178 4.949522 4.306069 4.982611 4.641627 13 H 1.090231 5.984104 2.476060 4.302632 5.336442 14 H 4.058666 3.830088 5.925844 5.560393 3.945615 15 O 4.985436 2.154710 5.648400 3.952588 1.811815 16 S 4.796466 3.154466 5.948884 4.825955 2.933431 17 O 4.458800 4.328112 5.655846 5.034810 3.847201 18 H 4.863876 1.831514 4.780753 2.466007 1.088054 19 H 4.573669 2.262680 5.995164 4.947053 2.753584 11 12 13 14 15 11 C 0.000000 12 H 2.693876 0.000000 13 H 4.626609 2.486897 0.000000 14 H 1.081571 2.450399 4.764190 0.000000 15 O 2.835467 4.937892 6.018113 3.713380 0.000000 16 S 2.241388 4.208307 5.707803 2.744153 1.535188 17 O 2.928669 3.927881 5.199173 3.132670 2.629132 18 H 3.929957 5.565012 5.931768 4.997612 2.216718 19 H 1.081566 3.638401 5.505661 1.792557 2.848539 16 17 18 19 16 S 0.000000 17 O 1.439839 0.000000 18 H 3.608307 4.432450 0.000000 19 H 2.608204 3.666380 3.804768 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812505 0.346398 -0.683299 2 6 0 -1.829418 1.269221 -0.418950 3 6 0 -0.676056 0.912825 0.343946 4 6 0 -0.518550 -0.428408 0.786359 5 6 0 -1.547420 -1.374914 0.471732 6 6 0 -2.664813 -0.994270 -0.230311 7 1 0 0.860692 1.926105 1.533291 8 1 0 -3.702091 0.619455 -1.245893 9 1 0 -1.920785 2.294080 -0.778621 10 6 0 0.364830 1.873059 0.565115 11 6 0 0.694994 -0.850302 1.404612 12 1 0 -1.420824 -2.404822 0.801495 13 1 0 -3.451080 -1.714407 -0.457887 14 1 0 0.838857 -1.903237 1.605676 15 8 0 1.828273 1.165989 -0.235547 16 16 0 2.087480 -0.346563 -0.277960 17 8 0 1.647941 -1.212682 -1.340871 18 1 0 0.359084 2.807882 0.008397 19 1 0 1.160380 -0.228159 2.157034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7485635 0.8053389 0.6891989 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.314864123766 0.654597449012 -1.291248234565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.457098904502 2.398480162078 -0.791701021062 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.277560601873 1.724989296647 0.649963486812 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.979917433142 -0.809573757917 1.486002894440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.924199984576 -2.598210853775 0.891444030428 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.035766727289 -1.878897910027 -0.435224973081 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.626472280248 3.639810951839 2.897499814328 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.995938028177 1.170600421261 -2.354396818569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.629757484917 4.335182999324 -1.471380709003 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.689428899137 3.539568552539 1.067912325896 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.313348365880 -1.606837907195 2.654331745275 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.684968242359 -4.544454919199 1.514605789187 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.521596043705 -3.239759597342 -0.865281287499 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.585210008623 -3.596596696738 3.034287640457 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 O15 Shell 15 SP 6 bf 39 - 42 3.454935361482 2.203399856965 -0.445119579113 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 S16 Shell 16 SPD 6 bf 43 - 51 3.944765563111 -0.654909191655 -0.525268533587 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 O17 Shell 17 SP 6 bf 52 - 55 3.114157205429 -2.291636888492 -2.533879227218 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.678570557559 5.306128005414 0.015867772648 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 2.192800468452 -0.431158034040 4.076203261633 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 342.3849818063 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) = -0.181803165378E-01 A.U. after 22 cycles NFock= 21 Conv=0.89D-08 -V/T= 0.9995 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 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= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.58D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=4.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=5.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.29D-07 Max=1.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=4.30D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.06D-09 Max=7.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.15288 -1.10006 -1.05600 -1.00576 -0.98462 Alpha occ. eigenvalues -- -0.89968 -0.85259 -0.77981 -0.76651 -0.71468 Alpha occ. eigenvalues -- -0.63302 -0.60793 -0.58904 -0.57808 -0.54872 Alpha occ. eigenvalues -- -0.53511 -0.52408 -0.51793 -0.50226 -0.49962 Alpha occ. eigenvalues -- -0.47603 -0.46234 -0.44581 -0.43869 -0.42139 Alpha occ. eigenvalues -- -0.39419 -0.36535 -0.34825 -0.30444 Alpha virt. eigenvalues -- -0.02713 -0.01373 0.01851 0.02403 0.04632 Alpha virt. eigenvalues -- 0.08547 0.09811 0.13941 0.14710 0.16970 Alpha virt. eigenvalues -- 0.17189 0.17554 0.17831 0.18841 0.19536 Alpha virt. eigenvalues -- 0.19793 0.20599 0.21268 0.21578 0.22304 Alpha virt. eigenvalues -- 0.22794 0.23008 0.23886 0.24509 0.25530 Alpha virt. eigenvalues -- 0.26384 0.26910 0.29996 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15288 -1.10006 -1.05600 -1.00576 -0.98462 1 1 C 1S 0.02820 0.30967 -0.16389 -0.31793 0.22768 2 1PX 0.01443 0.10550 -0.03235 -0.01556 0.06155 3 1PY -0.00247 -0.02208 0.02227 0.07426 0.11830 4 1PZ 0.00779 0.06337 -0.02434 -0.02883 0.00012 5 2 C 1S 0.04201 0.34331 -0.10166 -0.05742 0.39819 6 1PX 0.01460 0.02708 0.04296 0.14857 0.00718 7 1PY -0.01505 -0.10825 0.04931 0.08130 0.00312 8 1PZ 0.00978 0.04785 0.00577 0.05850 0.00557 9 3 C 1S 0.10121 0.40430 0.04067 0.31995 0.20935 10 1PX 0.02533 -0.04502 0.09791 0.14542 -0.05964 11 1PY -0.02661 -0.06843 0.03375 0.04263 0.20726 12 1PZ 0.00411 -0.01338 0.02707 0.06654 -0.09500 13 4 C 1S 0.12686 0.38389 -0.00143 0.22789 -0.36285 14 1PX 0.03355 -0.06665 0.07538 0.12457 -0.02826 15 1PY 0.01193 0.05122 0.03563 0.09479 0.16888 16 1PZ -0.01305 -0.05301 0.02376 0.03768 -0.04907 17 5 C 1S 0.05401 0.32265 -0.12680 -0.15238 -0.35881 18 1PX 0.01868 -0.00229 0.03937 0.14134 -0.07339 19 1PY 0.02226 0.12017 -0.02928 -0.00508 -0.02225 20 1PZ -0.00016 -0.03241 0.02784 0.07617 -0.03340 21 6 C 1S 0.03053 0.30918 -0.17251 -0.35942 -0.09750 22 1PX 0.01503 0.09007 -0.02957 -0.01676 -0.08379 23 1PY 0.00818 0.07612 -0.03341 -0.05514 0.10061 24 1PZ 0.00500 0.02780 -0.00705 0.00581 -0.07274 25 7 H 1S 0.03039 0.07421 0.08378 0.15829 0.08113 26 8 H 1S 0.00620 0.08757 -0.05432 -0.12262 0.09425 27 9 H 1S 0.01208 0.10571 -0.02614 -0.00160 0.18415 28 10 C 1S 0.06574 0.19414 0.16450 0.37055 0.25553 29 1PX -0.00109 -0.06235 0.04303 -0.08349 -0.06785 30 1PY -0.04127 -0.06697 -0.04746 -0.05702 0.00785 31 1PZ -0.00757 -0.01188 -0.01324 0.01586 -0.03789 32 11 C 1S 0.11947 0.14171 0.06943 0.22417 -0.33053 33 1PX 0.00187 -0.08001 0.01052 -0.06187 0.10615 34 1PY 0.02381 0.03692 0.03758 0.05006 0.00556 35 1PZ -0.05411 -0.03264 -0.00542 -0.02031 0.03677 36 12 H 1S 0.01791 0.09398 -0.03870 -0.04628 -0.16432 37 13 H 1S 0.00692 0.08810 -0.05794 -0.14066 -0.04038 38 14 H 1S 0.04268 0.04549 0.01324 0.07591 -0.14898 39 15 O 1S 0.29252 0.05081 0.66340 -0.30841 0.05164 40 1PX -0.00870 -0.03358 -0.01485 -0.08634 -0.03540 41 1PY -0.18251 0.01204 -0.16960 0.12305 0.02593 42 1PZ -0.01642 0.02656 0.04032 0.04055 0.00423 43 16 S 1S 0.59956 -0.09387 0.09856 -0.09186 -0.01094 44 1PX -0.15994 -0.00210 -0.01334 -0.03263 0.01967 45 1PY -0.02695 0.06665 0.36026 -0.15859 0.00307 46 1PZ -0.19337 0.09150 0.15606 0.01243 -0.06302 47 1D 0 0.00611 -0.00808 -0.04131 0.02013 0.00194 48 1D+1 0.02460 -0.01158 -0.01987 -0.00096 0.00802 49 1D-1 0.06391 -0.01959 -0.03012 0.00445 0.00976 50 1D+2 -0.04915 0.00852 -0.03338 0.03007 -0.00421 51 1D-2 0.01291 -0.00936 -0.03216 0.00880 -0.00099 52 17 O 1S 0.54444 -0.19724 -0.41555 0.09169 0.08231 53 1PX 0.07069 -0.03153 -0.04946 -0.00196 0.01407 54 1PY 0.19208 -0.04904 -0.04208 -0.01160 0.01639 55 1PZ 0.21138 -0.05626 -0.09217 0.02047 0.00282 56 18 H 1S 0.01774 0.06915 0.05995 0.14113 0.13268 57 19 H 1S 0.04805 0.05559 0.04879 0.10366 -0.11683 6 7 8 9 10 O O O O O Eigenvalues -- -0.89968 -0.85259 -0.77981 -0.76651 -0.71468 1 1 C 1S -0.17782 0.34367 0.04833 -0.18774 0.20228 2 1PX -0.06719 -0.12050 -0.08293 0.05653 -0.05882 3 1PY -0.21175 -0.09523 -0.23796 0.00180 0.12399 4 1PZ 0.02311 -0.03936 0.02417 0.02974 -0.06737 5 2 C 1S -0.30931 -0.11701 -0.26989 0.14217 -0.10140 6 1PX 0.09754 -0.18107 0.08959 0.12848 -0.21950 7 1PY 0.03851 -0.02378 -0.14246 0.12286 -0.06558 8 1PZ 0.03985 -0.09458 0.09305 0.03766 -0.10058 9 3 C 1S 0.01603 -0.22631 0.26000 0.05350 -0.17490 10 1PX 0.16322 0.15913 0.09215 -0.06542 0.11027 11 1PY 0.13161 0.09403 -0.19735 0.20615 -0.07011 12 1PZ 0.05000 0.06148 0.11384 -0.08718 0.09220 13 4 C 1S -0.15408 -0.13263 0.10072 -0.23061 0.14169 14 1PX -0.11800 0.23956 0.03919 0.02960 -0.11954 15 1PY 0.00114 -0.05170 0.33019 -0.03540 -0.12486 16 1PZ -0.05194 0.13150 -0.06769 0.00055 -0.05264 17 5 C 1S 0.25771 -0.21022 -0.29950 0.09620 0.13334 18 1PX -0.17805 -0.08065 -0.07670 -0.15306 0.20694 19 1PY -0.04139 -0.05390 0.14349 -0.12388 0.04991 20 1PZ -0.08146 -0.03361 -0.07962 -0.05518 0.09453 21 6 C 1S 0.33763 0.21524 0.16535 0.11299 -0.21371 22 1PX 0.04972 -0.16425 -0.13340 0.04150 0.06897 23 1PY -0.13320 0.10317 0.10688 -0.16612 0.13494 24 1PZ 0.06462 -0.11823 -0.10004 0.06650 -0.00195 25 7 H 1S 0.19339 0.16440 -0.07299 -0.03687 0.17775 26 8 H 1S -0.08495 0.20907 0.01956 -0.12088 0.16233 27 9 H 1S -0.12960 -0.03658 -0.22681 0.12000 -0.05238 28 10 C 1S 0.41101 0.22629 -0.12408 0.00441 0.20706 29 1PX 0.02084 0.08644 -0.10421 -0.15264 0.08503 30 1PY 0.03633 0.05329 -0.17261 0.01882 0.11746 31 1PZ 0.00705 0.05743 0.04135 -0.00303 0.10691 32 11 C 1S -0.28760 0.39411 -0.14005 0.10583 -0.25911 33 1PX 0.03002 0.06417 0.00648 0.16510 -0.09288 34 1PY -0.00473 0.00339 0.13793 -0.03951 0.02145 35 1PZ 0.01070 0.05600 -0.05899 0.02254 -0.14877 36 12 H 1S 0.11191 -0.07357 -0.23553 0.09273 0.06294 37 13 H 1S 0.17302 0.14046 0.10147 0.09014 -0.18336 38 14 H 1S -0.12694 0.19219 -0.15081 0.08935 -0.16090 39 15 O 1S 0.07062 -0.08200 -0.18355 -0.36841 -0.24133 40 1PX -0.09006 -0.07079 0.04671 0.08516 -0.00354 41 1PY 0.09632 0.05186 -0.15129 -0.25679 -0.12948 42 1PZ 0.03840 0.06982 -0.02225 -0.01942 0.03219 43 16 S 1S -0.08243 0.03192 0.14805 0.41899 0.28423 44 1PX 0.01063 -0.04516 0.00070 0.01261 0.01984 45 1PY -0.02190 -0.06466 0.04089 0.02552 0.01564 46 1PZ -0.06314 0.09144 0.01520 0.10245 -0.00043 47 1D 0 0.00585 0.00994 -0.00688 -0.00734 -0.00411 48 1D+1 0.00825 -0.00880 -0.00241 -0.00898 0.00189 49 1D-1 0.01205 -0.00220 -0.00447 -0.01467 0.00277 50 1D+2 0.00377 0.01566 -0.00340 -0.00451 0.00196 51 1D-2 -0.00099 0.00159 -0.00485 -0.00347 -0.00410 52 17 O 1S 0.11569 -0.03254 -0.14560 -0.38310 -0.27537 53 1PX 0.00690 -0.01161 0.01188 0.04130 0.05059 54 1PY 0.00232 -0.01502 0.04138 0.08911 0.10649 55 1PZ -0.00969 0.02412 0.03514 0.13046 0.11696 56 18 H 1S 0.20123 0.11205 -0.16141 0.01135 0.12581 57 19 H 1S -0.11967 0.22924 -0.04760 0.08900 -0.19659 11 12 13 14 15 O O O O O Eigenvalues -- -0.63302 -0.60793 -0.58904 -0.57808 -0.54872 1 1 C 1S -0.05442 -0.02611 0.14108 -0.13323 0.00501 2 1PX 0.31156 0.08957 -0.09335 0.03980 -0.17556 3 1PY -0.07557 0.29004 -0.00942 -0.05423 0.07012 4 1PZ 0.19498 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1PZ 0.00000 1.75424 43 16 S 1S 0.00000 0.00000 1.86515 44 1PX 0.00000 0.00000 0.00000 0.95185 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76471 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 0.81938 47 1D 0 0.00000 0.07066 48 1D+1 0.00000 0.00000 0.03405 49 1D-1 0.00000 0.00000 0.00000 0.13339 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.12942 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1D-2 0.05091 52 17 O 1S 0.00000 1.87841 53 1PX 0.00000 0.00000 1.69284 54 1PY 0.00000 0.00000 0.00000 1.52371 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.54084 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 0.85635 57 19 H 1S 0.00000 0.83160 Gross orbital populations: 1 1 1 C 1S 1.10418 2 1PX 1.06205 3 1PY 0.99399 4 1PZ 1.06721 5 2 C 1S 1.10519 6 1PX 0.95792 7 1PY 1.04388 8 1PZ 0.94361 9 3 C 1S 1.08790 10 1PX 1.01388 11 1PY 1.01142 12 1PZ 1.11748 13 4 C 1S 1.08379 14 1PX 0.90473 15 1PY 0.92403 16 1PZ 0.87352 17 5 C 1S 1.11103 18 1PX 1.00585 19 1PY 1.07609 20 1PZ 1.05839 21 6 C 1S 1.10723 22 1PX 1.00436 23 1PY 0.99956 24 1PZ 0.93591 25 7 H 1S 0.86072 26 8 H 1S 0.84569 27 9 H 1S 0.86150 28 10 C 1S 1.14323 29 1PX 0.81659 30 1PY 0.98761 31 1PZ 1.00049 32 11 C 1S 1.13383 33 1PX 1.11247 34 1PY 1.17243 35 1PZ 1.17096 36 12 H 1S 0.83794 37 13 H 1S 0.85946 38 14 H 1S 0.82797 39 15 O 1S 1.89610 40 1PX 1.56177 41 1PY 1.42053 42 1PZ 1.75424 43 16 S 1S 1.86515 44 1PX 0.95185 45 1PY 0.76471 46 1PZ 0.81938 47 1D 0 0.07066 48 1D+1 0.03405 49 1D-1 0.13339 50 1D+2 0.12942 51 1D-2 0.05091 52 17 O 1S 1.87841 53 1PX 1.69284 54 1PY 1.52371 55 1PZ 1.54084 56 18 H 1S 0.85635 57 19 H 1S 0.83160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.227432 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.050601 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.230687 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.786066 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251366 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047058 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860716 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845689 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861499 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.947923 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.589687 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837936 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859460 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.827969 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.632630 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.819530 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.635794 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856351 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.831605 Mulliken charges: 1 1 C -0.227432 2 C -0.050601 3 C -0.230687 4 C 0.213934 5 C -0.251366 6 C -0.047058 7 H 0.139284 8 H 0.154311 9 H 0.138501 10 C 0.052077 11 C -0.589687 12 H 0.162064 13 H 0.140540 14 H 0.172031 15 O -0.632630 16 S 1.180470 17 O -0.635794 18 H 0.143649 19 H 0.168395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073121 2 C 0.087900 3 C -0.230687 4 C 0.213934 5 C -0.089302 6 C 0.093482 10 C 0.335010 11 C -0.249261 15 O -0.632630 16 S 1.180470 17 O -0.635794 APT charges: 1 1 C -0.227432 2 C -0.050601 3 C -0.230687 4 C 0.213934 5 C -0.251366 6 C -0.047058 7 H 0.139284 8 H 0.154311 9 H 0.138501 10 C 0.052077 11 C -0.589687 12 H 0.162064 13 H 0.140540 14 H 0.172031 15 O -0.632630 16 S 1.180470 17 O -0.635794 18 H 0.143649 19 H 0.168395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.073121 2 C 0.087900 3 C -0.230687 4 C 0.213934 5 C -0.089302 6 C 0.093482 10 C 0.335010 11 C -0.249261 15 O -0.632630 16 S 1.180470 17 O -0.635794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1359 Y= 1.9493 Z= 2.9684 Tot= 3.5538 N-N= 3.423849818063D+02 E-N=-6.134475457741D+02 KE=-3.434898098358D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.152882 -0.906287 2 O -1.100065 -1.096235 3 O -1.056004 -0.882018 4 O -1.005763 -0.977895 5 O -0.984615 -1.000059 6 O -0.899679 -0.902085 7 O -0.852592 -0.866410 8 O -0.779808 -0.765535 9 O -0.766513 -0.680399 10 O -0.714682 -0.691193 11 O -0.633025 -0.621433 12 O -0.607935 -0.574524 13 O -0.589045 -0.536445 14 O -0.578083 -0.542129 15 O -0.548723 -0.448375 16 O -0.535108 -0.464909 17 O -0.524084 -0.514958 18 O -0.517931 -0.501161 19 O -0.502259 -0.410857 20 O -0.499620 -0.483580 21 O -0.476031 -0.438201 22 O -0.462337 -0.408921 23 O -0.445812 -0.378490 24 O -0.438689 -0.442882 25 O -0.421395 -0.271360 26 O -0.394190 -0.339623 27 O -0.365346 -0.376431 28 O -0.348246 -0.336096 29 O -0.304439 -0.316000 30 V -0.027129 -0.267494 31 V -0.013731 -0.201698 32 V 0.018509 -0.165743 33 V 0.024025 -0.257534 34 V 0.046320 -0.166667 35 V 0.085472 -0.093955 36 V 0.098114 -0.211691 37 V 0.139405 -0.202107 38 V 0.147102 -0.209079 39 V 0.169701 -0.230947 40 V 0.171894 -0.233006 41 V 0.175535 -0.193287 42 V 0.178313 -0.208604 43 V 0.188406 -0.213466 44 V 0.195364 -0.243255 45 V 0.197926 -0.231555 46 V 0.205992 -0.239314 47 V 0.212681 -0.244198 48 V 0.215777 -0.246336 49 V 0.223038 -0.223504 50 V 0.227936 -0.211560 51 V 0.230076 -0.234497 52 V 0.238863 -0.252911 53 V 0.245086 -0.075031 54 V 0.255299 -0.117779 55 V 0.263838 -0.109042 56 V 0.269095 -0.105217 57 V 0.299961 -0.032370 Total kinetic energy from orbitals=-3.434898098358D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.301 1.222 117.151 7.769 0.484 62.642 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014524 0.000004538 0.000011858 2 6 0.000002370 -0.000007402 -0.000004704 3 6 -0.000033988 -0.000020664 -0.000016039 4 6 -0.000024006 -0.000010354 -0.000008174 5 6 0.000002711 0.000001270 -0.000002185 6 6 0.000007951 -0.000009725 -0.000001013 7 1 -0.000029719 -0.000001298 -0.000006281 8 1 0.000003082 0.000001788 -0.000003707 9 1 -0.000000315 0.000012359 0.000010810 10 6 -0.038002408 -0.018368031 0.020827324 11 6 -0.022071380 0.008021495 0.026736147 12 1 -0.000002088 -0.000005018 0.000000995 13 1 -0.000000645 -0.000001827 0.000003265 14 1 -0.000005427 0.000005670 -0.000003904 15 8 0.038040080 0.018389795 -0.020818971 16 16 0.022109126 -0.008018277 -0.026723710 17 8 -0.000000201 0.000005780 0.000008342 18 1 -0.000003274 0.000005877 -0.000000007 19 1 -0.000006393 -0.000005975 -0.000010047 ------------------------------------------------------------------- Cartesian Forces: Max 0.038040080 RMS 0.011056146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097242179 RMS 0.020742900 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10101 0.00695 0.01031 0.01192 0.01223 Eigenvalues --- 0.01507 0.01954 0.02173 0.02540 0.02624 Eigenvalues --- 0.02807 0.02981 0.03368 0.03589 0.05213 Eigenvalues --- 0.06537 0.07209 0.07894 0.08989 0.09869 Eigenvalues --- 0.10846 0.10953 0.11067 0.11168 0.11987 Eigenvalues --- 0.14840 0.15028 0.15301 0.15579 0.16765 Eigenvalues --- 0.22856 0.23631 0.25707 0.26295 0.26587 Eigenvalues --- 0.26612 0.27258 0.27418 0.27929 0.28120 Eigenvalues --- 0.34220 0.38430 0.43912 0.47610 0.49375 Eigenvalues --- 0.50893 0.58357 0.61598 0.69289 0.85003 Eigenvalues --- 1.22629 Eigenvectors required to have negative eigenvalues: R14 R18 D28 D30 R9 1 -0.68578 0.33037 0.24266 0.21161 0.20239 D17 D20 R7 A29 A26 1 -0.18905 -0.18825 0.16789 -0.15643 -0.10739 RFO step: Lambda0=4.796863194D-02 Lambda=-3.65175543D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.05522969 RMS(Int)= 0.00258806 Iteration 2 RMS(Cart)= 0.00425796 RMS(Int)= 0.00120223 Iteration 3 RMS(Cart)= 0.00000896 RMS(Int)= 0.00120222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59653 0.00207 0.00000 -0.02243 -0.02245 2.57408 R2 2.68873 0.00482 0.00000 0.02489 0.02484 2.71357 R3 2.05489 0.00000 0.00000 -0.00040 -0.00040 2.05449 R4 2.69859 -0.00281 0.00000 0.03169 0.03172 2.73031 R5 2.05976 0.00002 0.00000 0.00087 0.00087 2.06063 R6 2.68544 -0.01818 0.00000 0.01586 0.01592 2.70135 R7 2.70858 -0.01729 0.00000 -0.05399 -0.05399 2.65459 R8 2.70794 -0.00185 0.00000 0.02996 0.02998 2.73792 R9 2.69438 0.00483 0.00000 -0.04188 -0.04188 2.65250 R10 2.59541 0.00279 0.00000 -0.02190 -0.02193 2.57348 R11 2.05753 0.00000 0.00000 0.00086 0.00086 2.05839 R12 2.06024 0.00000 0.00000 0.00006 0.00006 2.06030 R13 2.05803 0.00002 0.00000 -0.00738 -0.00738 2.05065 R14 3.42383 -0.07364 0.00000 0.20720 0.20720 3.63103 R15 2.05612 0.00001 0.00000 -0.00612 -0.00612 2.05001 R16 2.04387 0.00000 0.00000 0.00165 0.00165 2.04553 R17 2.04386 0.00001 0.00000 -0.00026 -0.00026 2.04360 R18 2.90108 0.00342 0.00000 -0.09671 -0.09671 2.80437 R19 2.72090 0.00000 0.00000 -0.00920 -0.00920 2.71170 A1 2.09131 0.00005 0.00000 -0.00040 -0.00046 2.09085 A2 2.11322 -0.00001 0.00000 0.01007 0.01010 2.12332 A3 2.07859 -0.00005 0.00000 -0.00966 -0.00963 2.06896 A4 2.10950 -0.00782 0.00000 0.01112 0.01114 2.12064 A5 2.10370 0.00388 0.00000 0.00547 0.00546 2.10916 A6 2.06991 0.00390 0.00000 -0.01665 -0.01667 2.05324 A7 2.08448 0.00913 0.00000 -0.01275 -0.01276 2.07172 A8 2.09643 0.03662 0.00000 -0.00523 -0.00539 2.09104 A9 2.09875 -0.04645 0.00000 0.01564 0.01543 2.11419 A10 2.06630 0.00326 0.00000 -0.00639 -0.00631 2.05999 A11 2.10436 -0.02490 0.00000 0.02000 0.01993 2.12429 A12 2.10699 0.02047 0.00000 -0.01465 -0.01471 2.09228 A13 2.10984 -0.00570 0.00000 0.00845 0.00844 2.11828 A14 2.06554 0.00286 0.00000 -0.01504 -0.01504 2.05050 A15 2.10780 0.00283 0.00000 0.00660 0.00660 2.11441 A16 2.10405 0.00075 0.00000 -0.00046 -0.00054 2.10351 A17 2.07268 -0.00040 0.00000 -0.00945 -0.00941 2.06327 A18 2.10642 -0.00038 0.00000 0.00991 0.00995 2.11637 A19 2.09492 0.00861 0.00000 0.04960 0.04285 2.13777 A20 1.83065 -0.07735 0.00000 -0.07907 -0.07774 1.75291 A21 2.08610 0.00688 0.00000 0.01172 0.00810 2.09420 A22 1.61491 0.00099 0.00000 -0.09872 -0.09699 1.51792 A23 1.99921 -0.00399 0.00000 0.01400 0.01019 2.00939 A24 1.68449 0.05631 0.00000 0.02135 0.02185 1.70635 A25 2.07360 0.00000 0.00000 0.02101 0.01885 2.09245 A26 2.09172 0.00001 0.00000 0.03369 0.03155 2.12327 A27 1.95350 -0.00001 0.00000 0.00905 0.00663 1.96014 A28 2.13304 -0.09724 0.00000 0.02146 0.02146 2.15450 A29 2.16702 -0.00002 0.00000 0.06890 0.06890 2.23591 D1 -0.03549 -0.00356 0.00000 -0.00661 -0.00657 -0.04206 D2 3.11892 0.00014 0.00000 -0.00098 -0.00088 3.11804 D3 3.11882 -0.00307 0.00000 -0.00776 -0.00779 3.11103 D4 -0.00996 0.00063 0.00000 -0.00214 -0.00210 -0.01205 D5 0.00160 -0.00291 0.00000 -0.00253 -0.00256 -0.00095 D6 -3.13160 0.00138 0.00000 -0.00125 -0.00130 -3.13290 D7 3.13073 -0.00339 0.00000 -0.00125 -0.00123 3.12950 D8 -0.00247 0.00091 0.00000 0.00003 0.00002 -0.00245 D9 0.04646 0.00966 0.00000 0.01199 0.01190 0.05837 D10 3.09821 -0.00164 0.00000 -0.01691 -0.01668 3.08153 D11 -3.10770 0.00603 0.00000 0.00662 0.00654 -3.10116 D12 -0.05596 -0.00527 0.00000 -0.02227 -0.02204 -0.07800 D13 -0.02346 -0.00891 0.00000 -0.00837 -0.00829 -0.03174 D14 3.00601 -0.01939 0.00000 -0.01984 -0.01988 2.98613 D15 -3.07508 -0.00196 0.00000 0.02165 0.02180 -3.05327 D16 -0.04561 -0.01244 0.00000 0.01019 0.01021 -0.03540 D17 2.45542 0.00370 0.00000 0.14747 0.14902 2.60445 D18 -2.04908 -0.04173 0.00000 -0.00462 -0.00529 -2.05437 D19 -0.18877 -0.02108 0.00000 -0.02605 -0.02668 -0.21545 D20 -0.77676 -0.00476 0.00000 0.11686 0.11824 -0.65852 D21 1.00192 -0.05019 0.00000 -0.03523 -0.03608 0.96585 D22 2.86223 -0.02954 0.00000 -0.05667 -0.05746 2.80476 D23 -0.00965 0.00225 0.00000 0.00003 0.00011 -0.00954 D24 3.12996 -0.00144 0.00000 0.00382 0.00385 3.13380 D25 -3.03895 0.01578 0.00000 0.00920 0.00918 -3.02977 D26 0.10066 0.01209 0.00000 0.01299 0.01291 0.11358 D27 -2.99511 0.00596 0.00000 -0.00523 -0.00471 -2.99982 D28 0.77838 0.00597 0.00000 -0.11789 -0.11833 0.66005 D29 0.03173 -0.00596 0.00000 -0.01636 -0.01592 0.01581 D30 -2.47797 -0.00596 0.00000 -0.12902 -0.12954 -2.60750 D31 0.02108 0.00361 0.00000 0.00579 0.00574 0.02682 D32 -3.12907 -0.00077 0.00000 0.00439 0.00436 -3.12472 D33 -3.11848 0.00739 0.00000 0.00193 0.00190 -3.11659 D34 0.01455 0.00301 0.00000 0.00053 0.00051 0.01506 D35 -0.59164 -0.00502 0.00000 0.01160 0.00825 -0.58339 D36 1.53786 -0.01246 0.00000 0.01311 0.01659 1.55444 D37 -2.73715 -0.01061 0.00000 0.01497 0.01483 -2.72231 D38 1.59232 0.00001 0.00000 0.03121 0.03121 1.62353 Item Value Threshold Converged? Maximum Force 0.097242 0.000450 NO RMS Force 0.020743 0.000300 NO Maximum Displacement 0.222075 0.001800 NO RMS Displacement 0.057068 0.001200 NO Predicted change in Energy= 6.685393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.801364 0.356925 0.692483 2 6 0 1.849248 1.286415 0.401006 3 6 0 0.685449 0.953370 -0.387760 4 6 0 0.504525 -0.401477 -0.806225 5 6 0 1.524471 -1.366417 -0.448791 6 6 0 2.631344 -1.000144 0.254949 7 1 0 -0.911691 1.943429 -1.509029 8 1 0 3.691808 0.611433 1.261967 9 1 0 1.950341 2.316719 0.743510 10 6 0 -0.310034 1.920117 -0.606240 11 6 0 -0.685272 -0.833797 -1.412600 12 1 0 1.374042 -2.397631 -0.765714 13 1 0 3.405288 -1.724632 0.509518 14 1 0 -0.843866 -1.888359 -1.598167 15 8 0 -1.809095 1.075421 0.248925 16 16 0 -2.015971 -0.393909 0.272594 17 8 0 -1.603624 -1.330199 1.278808 18 1 0 -0.310125 2.838429 -0.028716 19 1 0 -1.227193 -0.208443 -2.108835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362143 0.000000 3 C 2.449442 1.444818 0.000000 4 C 2.845482 2.472785 1.429495 0.000000 5 C 2.429583 2.804488 2.467609 1.448847 0.000000 6 C 1.435959 2.421025 2.831219 2.451092 1.361828 7 H 4.598959 3.420919 2.188223 2.828106 4.244299 8 H 1.087188 2.142868 3.446261 3.932198 3.396460 9 H 2.137203 1.090438 2.176797 3.446832 3.894668 10 C 3.716321 2.465486 1.404749 2.468461 3.767161 11 C 4.243327 3.769385 2.474498 1.403641 2.468921 12 H 3.427998 3.893489 3.441833 2.177689 1.089252 13 H 2.175105 3.391082 3.921010 3.449107 2.141062 14 H 4.855521 4.618306 3.446638 2.157812 2.683749 15 O 4.687143 3.667577 2.577404 2.940647 4.190709 16 S 4.893544 4.216621 3.090128 2.741680 3.741777 17 O 4.753324 4.420355 3.637580 3.107118 3.573638 18 H 4.044670 2.693752 2.161835 3.430039 4.606836 19 H 4.939260 4.242451 2.823137 2.175523 3.415889 6 7 8 9 10 6 C 0.000000 7 H 4.932478 0.000000 8 H 2.176201 5.535778 0.000000 9 H 3.421116 3.661216 2.491888 0.000000 10 C 4.233353 1.085156 4.606255 2.662407 0.000000 11 C 3.715957 2.788109 5.329243 4.639075 2.893971 12 H 2.139050 4.962045 4.305578 4.983470 4.637293 13 H 1.090264 6.013777 2.470926 4.301644 5.322849 14 H 4.037332 3.833425 5.916221 5.565405 3.971573 15 O 4.901582 2.156194 5.612618 3.989836 1.921458 16 S 4.686723 3.139548 5.879482 4.827100 3.006208 17 O 4.369460 4.355163 5.640198 5.120276 3.973831 18 H 4.844311 1.831456 4.758240 2.445041 1.084818 19 H 4.593754 2.256072 6.019225 4.960749 2.762198 11 12 13 14 15 11 C 0.000000 12 H 2.665484 0.000000 13 H 4.606604 2.491005 0.000000 14 H 1.082445 2.423107 4.745993 0.000000 15 O 2.769252 4.819122 5.924356 3.623177 0.000000 16 S 2.191835 4.072489 5.587218 2.665888 1.484011 17 O 2.886774 3.766427 5.082970 3.027501 2.624859 18 H 3.942222 5.549406 5.908935 5.009050 2.330706 19 H 1.081429 3.655535 5.533035 1.797176 2.746988 16 17 18 19 16 S 0.000000 17 O 1.434969 0.000000 18 H 3.667248 4.556338 0.000000 19 H 2.515506 3.588336 3.801491 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.801181 0.246020 -0.686361 2 6 0 -1.879075 1.219358 -0.446013 3 6 0 -0.697018 0.961115 0.343640 4 6 0 -0.465361 -0.367137 0.818548 5 6 0 -1.454652 -1.381076 0.514594 6 6 0 -2.580163 -1.083989 -0.192187 7 1 0 0.875474 2.053296 1.403230 8 1 0 -3.705261 0.444785 -1.256545 9 1 0 -2.019002 2.229621 -0.831816 10 6 0 0.266446 1.969938 0.508970 11 6 0 0.744381 -0.731601 1.430020 12 1 0 -1.265632 -2.391682 0.874339 13 1 0 -3.330955 -1.844940 -0.406527 14 1 0 0.941123 -1.770993 1.659465 15 8 0 1.785657 1.140298 -0.325115 16 16 0 2.043015 -0.320735 -0.287210 17 8 0 1.653786 -1.313725 -1.247213 18 1 0 0.229283 2.861546 -0.107863 19 1 0 1.270921 -0.058215 2.092437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7251290 0.8285507 0.6988017 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 343.2264428770 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo ts unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 0.026663 -0.004185 -0.012202 Ang= 3.39 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) = -0.113640649984E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000853930 -0.002522280 -0.000157929 2 6 -0.002248512 0.001832212 -0.000653636 3 6 0.004365466 -0.000686934 0.000836948 4 6 0.008358421 -0.001194229 -0.000539130 5 6 -0.003000172 0.000400529 -0.001866023 6 6 0.001839356 0.001641726 0.001674922 7 1 -0.000158922 -0.000057838 -0.000377527 8 1 0.000034951 0.000074967 0.000110063 9 1 0.000059655 0.000029969 -0.000023547 10 6 -0.023605204 -0.013820234 0.013102868 11 6 -0.017863114 0.002889360 0.016030747 12 1 0.000150917 -0.000128643 0.000033841 13 1 -0.000082786 -0.000037393 -0.000035379 14 1 0.001631583 -0.000961553 -0.002534775 15 8 0.022157086 0.022688218 -0.010396934 16 16 0.007079803 -0.011571986 -0.013684991 17 8 -0.000028103 -0.000314916 0.001938701 18 1 -0.000840537 0.001074222 -0.000640150 19 1 0.001296181 0.000664804 -0.002818069 ------------------------------------------------------------------- Cartesian Forces: Max 0.023605204 RMS 0.007428203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037391226 RMS 0.008368473 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.11974 0.00676 0.01061 0.01201 0.01230 Eigenvalues --- 0.01618 0.01992 0.02173 0.02542 0.02672 Eigenvalues --- 0.02804 0.02981 0.03346 0.03592 0.05349 Eigenvalues --- 0.06630 0.07126 0.08079 0.09048 0.09892 Eigenvalues --- 0.10888 0.10953 0.11077 0.11170 0.12015 Eigenvalues --- 0.14823 0.15074 0.15327 0.15579 0.16776 Eigenvalues --- 0.22859 0.23631 0.25704 0.26296 0.26588 Eigenvalues --- 0.26611 0.27254 0.27418 0.27928 0.28120 Eigenvalues --- 0.34307 0.38447 0.43911 0.47643 0.49377 Eigenvalues --- 0.50881 0.58356 0.61594 0.69305 0.85241 Eigenvalues --- 1.23704 Eigenvectors required to have negative eigenvalues: R14 R18 D28 D30 D20 1 0.68635 -0.31102 -0.25079 -0.21664 0.20376 D17 R9 R7 A29 D21 1 0.20040 -0.19979 -0.16770 0.15097 0.11271 RFO step: Lambda0=1.641017213D-02 Lambda=-7.98841676D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05637088 RMS(Int)= 0.00461212 Iteration 2 RMS(Cart)= 0.00694873 RMS(Int)= 0.00080615 Iteration 3 RMS(Cart)= 0.00004723 RMS(Int)= 0.00080474 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00080474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57408 0.00271 0.00000 -0.01565 -0.01567 2.55841 R2 2.71357 0.00096 0.00000 0.02025 0.02015 2.73372 R3 2.05449 0.00010 0.00000 0.00013 0.00013 2.05462 R4 2.73031 -0.00215 0.00000 0.02564 0.02572 2.75603 R5 2.06063 0.00003 0.00000 0.00061 0.00061 2.06124 R6 2.70135 -0.00597 0.00000 0.02950 0.02960 2.73095 R7 2.65459 -0.00308 0.00000 -0.05406 -0.05406 2.60053 R8 2.73792 -0.00243 0.00000 0.02201 0.02203 2.75995 R9 2.65250 0.00725 0.00000 -0.04020 -0.04020 2.61229 R10 2.57348 0.00323 0.00000 -0.01456 -0.01464 2.55885 R11 2.05839 0.00009 0.00000 0.00034 0.00034 2.05872 R12 2.06030 -0.00004 0.00000 -0.00023 -0.00023 2.06007 R13 2.05065 0.00040 0.00000 0.00104 0.00104 2.05168 R14 3.63103 -0.03739 0.00000 0.18397 0.18397 3.81500 R15 2.05001 0.00057 0.00000 -0.00309 -0.00309 2.04692 R16 2.04553 0.00113 0.00000 0.00039 0.00039 2.04592 R17 2.04360 0.00155 0.00000 0.00469 0.00469 2.04829 R18 2.80437 0.01060 0.00000 -0.05152 -0.05152 2.75285 R19 2.71170 0.00156 0.00000 -0.01178 -0.01178 2.69992 A1 2.09085 0.00022 0.00000 0.00258 0.00255 2.09339 A2 2.12332 -0.00017 0.00000 0.00655 0.00657 2.12989 A3 2.06896 -0.00005 0.00000 -0.00914 -0.00912 2.05984 A4 2.12064 -0.00352 0.00000 0.00787 0.00801 2.12866 A5 2.10916 0.00171 0.00000 0.00612 0.00604 2.11520 A6 2.05324 0.00179 0.00000 -0.01406 -0.01413 2.03911 A7 2.07172 0.00369 0.00000 -0.01359 -0.01379 2.05793 A8 2.09104 0.01423 0.00000 0.00580 0.00510 2.09614 A9 2.11419 -0.01828 0.00000 0.00155 0.00088 2.11506 A10 2.05999 0.00178 0.00000 -0.00261 -0.00251 2.05748 A11 2.12429 -0.01103 0.00000 0.00450 0.00427 2.12856 A12 2.09228 0.00873 0.00000 -0.00488 -0.00509 2.08719 A13 2.11828 -0.00263 0.00000 0.00401 0.00404 2.12231 A14 2.05050 0.00150 0.00000 -0.00897 -0.00899 2.04152 A15 2.11441 0.00114 0.00000 0.00496 0.00495 2.11935 A16 2.10351 0.00031 0.00000 0.00125 0.00116 2.10467 A17 2.06327 -0.00008 0.00000 -0.00810 -0.00806 2.05521 A18 2.11637 -0.00024 0.00000 0.00684 0.00689 2.12325 A19 2.13777 0.00121 0.00000 0.02596 0.02127 2.15905 A20 1.75291 -0.02645 0.00000 -0.02130 -0.02036 1.73255 A21 2.09420 0.00277 0.00000 0.03318 0.03055 2.12475 A22 1.51792 -0.00059 0.00000 -0.12398 -0.12326 1.39466 A23 2.00939 -0.00157 0.00000 -0.01781 -0.02111 1.98829 A24 1.70635 0.02077 0.00000 0.00693 0.00742 1.71377 A25 2.09245 -0.00092 0.00000 0.02116 0.01985 2.11230 A26 2.12327 -0.00177 0.00000 0.01933 0.01802 2.14129 A27 1.96014 0.00044 0.00000 -0.00063 -0.00205 1.95809 A28 2.15450 -0.03650 0.00000 -0.01322 -0.01322 2.14128 A29 2.23591 -0.00212 0.00000 0.03807 0.03807 2.27398 D1 -0.04206 -0.00137 0.00000 -0.00555 -0.00556 -0.04762 D2 3.11804 -0.00001 0.00000 -0.00080 -0.00080 3.11724 D3 3.11103 -0.00112 0.00000 -0.00486 -0.00487 3.10616 D4 -0.01205 0.00023 0.00000 -0.00011 -0.00011 -0.01216 D5 -0.00095 -0.00111 0.00000 -0.00184 -0.00184 -0.00280 D6 -3.13290 0.00057 0.00000 -0.00089 -0.00092 -3.13382 D7 3.12950 -0.00135 0.00000 -0.00241 -0.00240 3.12709 D8 -0.00245 0.00033 0.00000 -0.00146 -0.00148 -0.00393 D9 0.05837 0.00371 0.00000 0.01147 0.01136 0.06973 D10 3.08153 -0.00099 0.00000 -0.04744 -0.04738 3.03415 D11 -3.10116 0.00240 0.00000 0.00707 0.00699 -3.09417 D12 -0.07800 -0.00230 0.00000 -0.05184 -0.05174 -0.12975 D13 -0.03174 -0.00343 0.00000 -0.01040 -0.01024 -0.04198 D14 2.98613 -0.00761 0.00000 -0.03850 -0.03840 2.94773 D15 -3.05327 -0.00098 0.00000 0.04904 0.04888 -3.00439 D16 -0.03540 -0.00516 0.00000 0.02094 0.02072 -0.01468 D17 2.60445 0.00131 0.00000 0.23968 0.24038 2.84482 D18 -2.05437 -0.01626 0.00000 0.08211 0.08204 -1.97233 D19 -0.21545 -0.00741 0.00000 0.08824 0.08803 -0.12743 D20 -0.65852 -0.00190 0.00000 0.17827 0.17869 -0.47984 D21 0.96585 -0.01948 0.00000 0.02070 0.02035 0.98619 D22 2.80476 -0.01062 0.00000 0.02683 0.02634 2.83110 D23 -0.00954 0.00087 0.00000 0.00414 0.00415 -0.00540 D24 3.13380 -0.00062 0.00000 0.00635 0.00635 3.14015 D25 -3.02977 0.00641 0.00000 0.03102 0.03094 -2.99883 D26 0.11358 0.00492 0.00000 0.03323 0.03314 0.14672 D27 -2.99982 -0.00026 0.00000 -0.05760 -0.05737 -3.05719 D28 0.66005 0.00470 0.00000 -0.14697 -0.14720 0.51285 D29 0.01581 -0.00503 0.00000 -0.08603 -0.08580 -0.06999 D30 -2.60750 -0.00007 0.00000 -0.17540 -0.17563 -2.78314 D31 0.02682 0.00138 0.00000 0.00240 0.00238 0.02920 D32 -3.12472 -0.00035 0.00000 0.00134 0.00133 -3.12338 D33 -3.11659 0.00292 0.00000 0.00011 0.00006 -3.11653 D34 0.01506 0.00119 0.00000 -0.00095 -0.00098 0.01408 D35 -0.58339 -0.00274 0.00000 -0.02604 -0.02801 -0.61140 D36 1.55444 -0.00307 0.00000 -0.02365 -0.02218 1.53226 D37 -2.72231 -0.00462 0.00000 -0.05719 -0.05668 -2.77900 D38 1.62353 0.00194 0.00000 0.05924 0.05924 1.68277 Item Value Threshold Converged? Maximum Force 0.037391 0.000450 NO RMS Force 0.008368 0.000300 NO Maximum Displacement 0.171319 0.001800 NO RMS Displacement 0.059451 0.001200 NO Predicted change in Energy= 4.644841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782287 0.357404 0.713619 2 6 0 1.861623 1.295000 0.387735 3 6 0 0.707749 0.985954 -0.448974 4 6 0 0.517758 -0.386706 -0.859088 5 6 0 1.522631 -1.366023 -0.453827 6 6 0 2.605403 -1.010507 0.277441 7 1 0 -1.002349 1.879549 -1.452832 8 1 0 3.659871 0.593818 1.310347 9 1 0 1.963032 2.327423 0.724742 10 6 0 -0.270197 1.932426 -0.652889 11 6 0 -0.652660 -0.816716 -1.455872 12 1 0 1.363959 -2.396465 -0.769848 13 1 0 3.364565 -1.737628 0.566191 14 1 0 -0.809753 -1.862756 -1.686650 15 8 0 -1.795596 1.039098 0.322165 16 16 0 -1.981039 -0.405720 0.337180 17 8 0 -1.587499 -1.377668 1.307605 18 1 0 -0.273582 2.873117 -0.115885 19 1 0 -1.275192 -0.166352 -2.059479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353850 0.000000 3 C 2.459758 1.458429 0.000000 4 C 2.855731 2.487705 1.445159 0.000000 5 C 2.433078 2.811439 2.489147 1.460503 0.000000 6 C 1.446624 2.425024 2.848618 2.457456 1.354083 7 H 4.618865 3.454232 2.175013 2.792699 4.231699 8 H 1.087258 2.139292 3.458903 3.942176 3.394272 9 H 2.133607 1.090759 2.180111 3.458877 3.901862 10 C 3.696714 2.456392 1.376142 2.457999 3.759471 11 C 4.228961 3.765614 2.472686 1.382367 2.457178 12 H 3.434549 3.900588 3.460395 2.182465 1.089430 13 H 2.179436 3.389324 3.937910 3.458428 2.138048 14 H 4.857279 4.627175 3.456849 2.150783 2.684513 15 O 4.644885 3.666746 2.619965 2.963086 4.171019 16 S 4.838734 4.202506 3.127999 2.770451 3.718007 17 O 4.739022 4.459345 3.733691 3.179413 3.574309 18 H 4.044160 2.702440 2.152985 3.435842 4.616372 19 H 4.942422 4.238397 2.802426 2.168909 3.441677 6 7 8 9 10 6 C 0.000000 7 H 4.935803 0.000000 8 H 2.180059 5.569970 0.000000 9 H 3.428483 3.706199 2.495513 0.000000 10 C 4.218464 1.085704 4.592560 2.653526 0.000000 11 C 3.695525 2.718848 5.314085 4.634925 2.889436 12 H 2.135153 4.934590 4.305836 4.990773 4.628547 13 H 1.090142 6.019167 2.465079 4.302798 5.307254 14 H 4.030791 3.754545 5.915598 5.573218 3.970288 15 O 4.855066 2.118069 5.562095 3.993637 2.018813 16 S 4.626530 3.063402 5.810852 4.814143 3.061722 17 O 4.333182 4.309510 5.605503 5.164659 4.066392 18 H 4.850340 1.818160 4.764599 2.450893 1.083183 19 H 4.607908 2.151319 6.023989 4.945392 2.719077 11 12 13 14 15 11 C 0.000000 12 H 2.651979 0.000000 13 H 4.590743 2.494292 0.000000 14 H 1.082653 2.418760 4.745091 0.000000 15 O 2.812786 4.793577 5.864897 3.664421 0.000000 16 S 2.269040 4.046923 5.513793 2.755132 1.456748 17 O 2.970757 3.750315 5.020180 3.131415 2.618235 18 H 3.943873 5.556772 5.912725 5.018294 2.423229 19 H 1.083910 3.688045 5.557914 1.798172 2.719588 16 17 18 19 16 S 0.000000 17 O 1.428735 0.000000 18 H 3.724440 4.671390 0.000000 19 H 2.509878 3.591946 3.744216 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763501 0.190817 -0.742306 2 6 0 -1.890053 1.193090 -0.486475 3 6 0 -0.726518 1.002847 0.372017 4 6 0 -0.473138 -0.324764 0.883614 5 6 0 -1.428352 -1.378540 0.551666 6 6 0 -2.523556 -1.130750 -0.205083 7 1 0 0.934518 2.049605 1.307933 8 1 0 -3.648676 0.339822 -1.355814 9 1 0 -2.039059 2.191490 -0.899694 10 6 0 0.204268 2.007615 0.505608 11 6 0 0.713765 -0.652580 1.511895 12 1 0 -1.222151 -2.373789 0.943862 13 1 0 -3.245887 -1.912875 -0.439446 14 1 0 0.919515 -1.669793 1.820249 15 8 0 1.774876 1.118179 -0.398660 16 16 0 2.029058 -0.313202 -0.305622 17 8 0 1.686656 -1.372480 -1.201152 18 1 0 0.165206 2.904759 -0.100107 19 1 0 1.301872 0.070009 2.065841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6735263 0.8309183 0.7042367 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 342.6347668189 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo ts unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.016150 0.002569 -0.005334 Ang= 1.97 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) = -0.579901267935E-02 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000831250 -0.002674839 -0.000037294 2 6 -0.001336767 0.003265389 -0.002538081 3 6 0.003806713 -0.000824122 0.005982110 4 6 0.003419671 -0.004853362 -0.000331706 5 6 -0.001872324 0.000620004 -0.002913170 6 6 0.001871915 0.001497370 0.001556031 7 1 0.001091084 0.000777154 -0.001434738 8 1 -0.000078227 0.000116502 0.000290820 9 1 0.000143152 -0.000014962 0.000035413 10 6 -0.009448280 -0.001870560 0.002417174 11 6 -0.006295155 0.001300172 0.003282646 12 1 0.000180264 -0.000111794 0.000055698 13 1 -0.000186039 -0.000095657 0.000033295 14 1 0.000321112 -0.000276749 -0.000278608 15 8 0.005506213 0.009422786 -0.000547973 16 16 0.000598504 -0.007856520 -0.003854941 17 8 -0.000227151 0.000278471 0.000823843 18 1 0.000453719 0.001112717 -0.000719341 19 1 0.001220348 0.000187999 -0.001821179 ------------------------------------------------------------------- Cartesian Forces: Max 0.009448280 RMS 0.002939734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007437477 RMS 0.001998931 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.10377 0.00772 0.01081 0.01203 0.01246 Eigenvalues --- 0.01602 0.02015 0.02169 0.02547 0.02611 Eigenvalues --- 0.02791 0.02983 0.03262 0.03577 0.05333 Eigenvalues --- 0.06590 0.06984 0.08042 0.09082 0.09916 Eigenvalues --- 0.10856 0.10953 0.11069 0.11171 0.12011 Eigenvalues --- 0.14760 0.15044 0.15322 0.15573 0.16765 Eigenvalues --- 0.22794 0.23628 0.25699 0.26296 0.26587 Eigenvalues --- 0.26611 0.27246 0.27418 0.27930 0.28120 Eigenvalues --- 0.34292 0.38465 0.43927 0.47655 0.49373 Eigenvalues --- 0.50878 0.58353 0.61581 0.69348 0.85161 Eigenvalues --- 1.23061 Eigenvectors required to have negative eigenvalues: R14 R18 D28 D30 D20 1 0.70856 -0.29864 -0.24835 -0.20356 0.20077 R9 D17 R7 A29 D29 1 -0.19653 0.17589 -0.16048 0.15061 0.12189 RFO step: Lambda0=1.568144228D-03 Lambda=-9.75912056D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02529379 RMS(Int)= 0.00050764 Iteration 2 RMS(Cart)= 0.00089295 RMS(Int)= 0.00013731 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00013731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55841 0.00230 0.00000 0.00135 0.00133 2.55974 R2 2.73372 -0.00007 0.00000 0.00212 0.00206 2.73579 R3 2.05462 0.00012 0.00000 0.00057 0.00057 2.05519 R4 2.75603 -0.00148 0.00000 0.00171 0.00175 2.75778 R5 2.06124 0.00001 0.00000 -0.00101 -0.00101 2.06023 R6 2.73095 0.00202 0.00000 0.01820 0.01826 2.74921 R7 2.60053 0.00321 0.00000 -0.00958 -0.00958 2.59095 R8 2.75995 -0.00159 0.00000 -0.00153 -0.00151 2.75844 R9 2.61229 0.00314 0.00000 -0.01089 -0.01089 2.60140 R10 2.55885 0.00255 0.00000 0.00225 0.00221 2.56106 R11 2.05872 0.00006 0.00000 0.00001 0.00001 2.05874 R12 2.06007 -0.00006 0.00000 0.00015 0.00015 2.06022 R13 2.05168 0.00028 0.00000 -0.00116 -0.00116 2.05053 R14 3.81500 -0.00699 0.00000 0.10462 0.10462 3.91962 R15 2.04692 0.00061 0.00000 -0.00154 -0.00154 2.04538 R16 2.04592 0.00028 0.00000 -0.00020 -0.00020 2.04571 R17 2.04829 0.00043 0.00000 0.00009 0.00009 2.04838 R18 2.75285 0.00744 0.00000 -0.00240 -0.00240 2.75046 R19 2.69992 0.00031 0.00000 -0.00387 -0.00387 2.69604 A1 2.09339 0.00043 0.00000 0.00271 0.00265 2.09604 A2 2.12989 -0.00037 0.00000 -0.00154 -0.00152 2.12837 A3 2.05984 -0.00006 0.00000 -0.00113 -0.00110 2.05874 A4 2.12866 -0.00159 0.00000 -0.00720 -0.00717 2.12149 A5 2.11520 0.00065 0.00000 0.00298 0.00296 2.11816 A6 2.03911 0.00094 0.00000 0.00435 0.00433 2.04344 A7 2.05793 0.00154 0.00000 0.00800 0.00776 2.06569 A8 2.09614 0.00293 0.00000 -0.00776 -0.00823 2.08791 A9 2.11506 -0.00445 0.00000 0.00768 0.00727 2.12234 A10 2.05748 -0.00001 0.00000 -0.00660 -0.00656 2.05092 A11 2.12856 -0.00357 0.00000 -0.01117 -0.01130 2.11725 A12 2.08719 0.00351 0.00000 0.02040 0.02033 2.10753 A13 2.12231 -0.00083 0.00000 -0.00060 -0.00060 2.12171 A14 2.04152 0.00063 0.00000 0.00168 0.00167 2.04319 A15 2.11935 0.00020 0.00000 -0.00106 -0.00107 2.11829 A16 2.10467 0.00045 0.00000 0.00515 0.00507 2.10974 A17 2.05521 -0.00007 0.00000 -0.00166 -0.00162 2.05359 A18 2.12325 -0.00038 0.00000 -0.00344 -0.00341 2.11985 A19 2.15905 -0.00024 0.00000 0.00385 0.00328 2.16233 A20 1.73255 -0.00543 0.00000 -0.01654 -0.01643 1.71612 A21 2.12475 0.00049 0.00000 0.00879 0.00858 2.13334 A22 1.39466 0.00140 0.00000 -0.03792 -0.03788 1.35678 A23 1.98829 -0.00026 0.00000 -0.00629 -0.00644 1.98184 A24 1.71377 0.00455 0.00000 0.01389 0.01393 1.72770 A25 2.11230 -0.00017 0.00000 0.00373 0.00366 2.11596 A26 2.14129 -0.00098 0.00000 0.00156 0.00149 2.14278 A27 1.95809 0.00035 0.00000 0.00230 0.00222 1.96031 A28 2.14128 -0.00663 0.00000 -0.02220 -0.02220 2.11908 A29 2.27398 -0.00155 0.00000 -0.00297 -0.00297 2.27102 D1 -0.04762 0.00014 0.00000 0.02090 0.02086 -0.02676 D2 3.11724 0.00006 0.00000 0.01363 0.01354 3.13079 D3 3.10616 0.00018 0.00000 0.01721 0.01719 3.12335 D4 -0.01216 0.00010 0.00000 0.00994 0.00988 -0.00228 D5 -0.00280 -0.00016 0.00000 -0.00027 -0.00027 -0.00307 D6 -3.13382 0.00007 0.00000 -0.00570 -0.00574 -3.13956 D7 3.12709 -0.00020 0.00000 0.00327 0.00325 3.13034 D8 -0.00393 0.00003 0.00000 -0.00216 -0.00222 -0.00615 D9 0.06973 0.00014 0.00000 -0.02442 -0.02447 0.04526 D10 3.03415 -0.00020 0.00000 0.02587 0.02568 3.05984 D11 -3.09417 0.00021 0.00000 -0.01746 -0.01747 -3.11164 D12 -0.12975 -0.00013 0.00000 0.03283 0.03269 -0.09706 D13 -0.04198 -0.00038 0.00000 0.00800 0.00813 -0.03385 D14 2.94773 -0.00053 0.00000 0.02978 0.02971 2.97744 D15 -3.00439 -0.00083 0.00000 -0.04122 -0.04141 -3.04580 D16 -0.01468 -0.00099 0.00000 -0.01945 -0.01983 -0.03451 D17 2.84482 -0.00121 0.00000 0.04522 0.04531 2.89014 D18 -1.97233 -0.00310 0.00000 -0.01094 -0.01088 -1.98321 D19 -0.12743 -0.00109 0.00000 -0.00230 -0.00227 -0.12969 D20 -0.47984 -0.00091 0.00000 0.09715 0.09712 -0.38272 D21 0.98619 -0.00280 0.00000 0.04099 0.04093 1.02712 D22 2.83110 -0.00079 0.00000 0.04964 0.04954 2.88064 D23 -0.00540 0.00027 0.00000 0.01133 0.01128 0.00589 D24 3.14015 -0.00011 0.00000 0.00886 0.00885 -3.13418 D25 -2.99883 0.00105 0.00000 -0.00713 -0.00734 -3.00617 D26 0.14672 0.00067 0.00000 -0.00960 -0.00977 0.13695 D27 -3.05719 -0.00012 0.00000 -0.00212 -0.00215 -3.05934 D28 0.51285 0.00207 0.00000 -0.02433 -0.02439 0.48846 D29 -0.06999 -0.00059 0.00000 0.01768 0.01774 -0.05225 D30 -2.78314 0.00160 0.00000 -0.00454 -0.00450 -2.78764 D31 0.02920 -0.00004 0.00000 -0.01582 -0.01587 0.01333 D32 -3.12338 -0.00028 0.00000 -0.01015 -0.01018 -3.13356 D33 -3.11653 0.00036 0.00000 -0.01323 -0.01333 -3.12985 D34 0.01408 0.00012 0.00000 -0.00757 -0.00764 0.00644 D35 -0.61140 -0.00081 0.00000 -0.03660 -0.03695 -0.64835 D36 1.53226 -0.00036 0.00000 -0.03392 -0.03351 1.49875 D37 -2.77900 -0.00112 0.00000 -0.04523 -0.04529 -2.82428 D38 1.68277 0.00128 0.00000 0.04465 0.04465 1.72742 Item Value Threshold Converged? Maximum Force 0.007437 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.107682 0.001800 NO RMS Displacement 0.025531 0.001200 NO Predicted change in Energy= 2.922442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783862 0.360978 0.716539 2 6 0 1.863899 1.299529 0.388504 3 6 0 0.703082 0.976117 -0.434676 4 6 0 0.517887 -0.403909 -0.856262 5 6 0 1.536162 -1.372127 -0.460794 6 6 0 2.612826 -1.007860 0.277322 7 1 0 -1.016773 1.852388 -1.430034 8 1 0 3.659933 0.598541 1.315579 9 1 0 1.966959 2.334098 0.716586 10 6 0 -0.253346 1.931600 -0.663008 11 6 0 -0.645088 -0.815343 -1.467203 12 1 0 1.393960 -2.402008 -0.786367 13 1 0 3.376129 -1.730996 0.565469 14 1 0 -0.812530 -1.856405 -1.712269 15 8 0 -1.819387 1.040570 0.364508 16 16 0 -2.011031 -0.402188 0.352705 17 8 0 -1.644482 -1.386218 1.318498 18 1 0 -0.244013 2.889634 -0.159418 19 1 0 -1.267039 -0.149151 -2.053999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354555 0.000000 3 C 2.456285 1.459354 0.000000 4 C 2.862411 2.502577 1.454821 0.000000 5 C 2.438549 2.822493 2.491778 1.459701 0.000000 6 C 1.447715 2.428435 2.844332 2.457344 1.355253 7 H 4.612690 3.451231 2.171748 2.788417 4.225447 8 H 1.087560 2.139297 3.456721 3.948956 3.398447 9 H 2.135541 1.090226 2.183323 3.474240 3.912533 10 C 3.687090 2.447021 1.371071 2.467133 3.762691 11 C 4.232040 3.769794 2.468401 1.376604 2.465912 12 H 3.438698 3.911846 3.465938 2.182840 1.089437 13 H 2.179440 3.391496 3.933692 3.457171 2.137166 14 H 4.873390 4.640736 3.457240 2.147673 2.705008 15 O 4.666441 3.692455 2.646828 3.006601 4.214492 16 S 4.868860 4.232280 3.144217 2.803039 3.766316 17 O 4.798466 4.515181 3.763682 3.220303 3.644527 18 H 4.040969 2.696654 2.152743 3.451594 4.628440 19 H 4.934158 4.226969 2.787439 2.164587 3.448465 6 7 8 9 10 6 C 0.000000 7 H 4.926466 0.000000 8 H 2.180581 5.566157 0.000000 9 H 3.432023 3.707111 2.497422 0.000000 10 C 4.211838 1.085092 4.583187 2.644813 0.000000 11 C 3.700599 2.693755 5.317533 4.637963 2.888924 12 H 2.135584 4.932121 4.307680 5.001789 4.637778 13 H 1.090223 6.010013 2.463728 4.305066 5.300646 14 H 4.051119 3.725120 5.932752 5.584372 3.970216 15 O 4.883459 2.126880 5.578788 4.016663 2.074176 16 S 4.663965 3.041351 5.838528 4.841907 3.093169 17 O 4.399077 4.293834 5.663576 5.219727 4.107254 18 H 4.852085 1.813147 4.760832 2.442212 1.082367 19 H 4.607146 2.111427 6.015660 4.929646 2.700362 11 12 13 14 15 11 C 0.000000 12 H 2.671846 0.000000 13 H 4.597865 2.491327 0.000000 14 H 1.082545 2.454297 4.769557 0.000000 15 O 2.859817 4.847830 5.891974 3.703948 0.000000 16 S 2.312695 4.109833 5.552701 2.795581 1.455478 17 O 3.014103 3.833330 5.088464 3.177856 2.613425 18 H 3.949432 5.574719 5.914483 5.025877 2.485022 19 H 1.083958 3.709875 5.560833 1.799465 2.751310 16 17 18 19 16 S 0.000000 17 O 1.426685 0.000000 18 H 3.771035 4.735869 0.000000 19 H 2.531754 3.611999 3.724276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767936 0.190569 -0.763867 2 6 0 -1.901063 1.195242 -0.491865 3 6 0 -0.737101 0.988837 0.363882 4 6 0 -0.488619 -0.347760 0.881830 5 6 0 -1.451231 -1.391644 0.543577 6 6 0 -2.534404 -1.134396 -0.229255 7 1 0 0.922345 2.018126 1.314297 8 1 0 -3.646365 0.341374 -1.387090 9 1 0 -2.051448 2.198259 -0.891781 10 6 0 0.166732 2.005410 0.535637 11 6 0 0.684905 -0.656301 1.531968 12 1 0 -1.261959 -2.388159 0.941078 13 1 0 -3.256231 -1.913692 -0.474715 14 1 0 0.901074 -1.668183 1.850198 15 8 0 1.789888 1.127362 -0.411254 16 16 0 2.053713 -0.299492 -0.297679 17 8 0 1.750734 -1.364867 -1.196906 18 1 0 0.116260 2.924941 -0.033076 19 1 0 1.264250 0.079495 2.077798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6635932 0.8159369 0.6947714 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 341.5610829942 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo ts unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002587 0.004322 -0.002370 Ang= -0.64 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) = -0.535289967820E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000408868 -0.000141393 -0.000115014 2 6 0.000809298 -0.000993666 -0.000481083 3 6 0.001922303 0.002987458 0.001696835 4 6 0.000348811 -0.000416292 -0.000081857 5 6 -0.000023379 0.000151570 -0.000103416 6 6 -0.000205906 -0.000111078 -0.000220857 7 1 0.000881267 0.000726557 -0.001291345 8 1 -0.000008393 0.000041793 0.000032683 9 1 -0.000004467 -0.000055541 0.000084486 10 6 -0.004381124 -0.002329486 0.000908802 11 6 -0.001398918 -0.000082633 0.000828139 12 1 -0.000011480 -0.000010217 0.000087581 13 1 -0.000041794 -0.000012038 -0.000032136 14 1 -0.000012085 -0.000104580 0.000178738 15 8 0.001382925 0.000604709 0.000256680 16 16 0.000356232 -0.001016019 -0.001330724 17 8 -0.000165133 -0.000082638 0.000422295 18 1 0.000566815 0.000811265 -0.000427162 19 1 0.000393895 0.000032230 -0.000412645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004381124 RMS 0.000992279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003915158 RMS 0.000834163 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09088 0.00665 0.01074 0.01157 0.01271 Eigenvalues --- 0.01417 0.02010 0.02167 0.02529 0.02554 Eigenvalues --- 0.02804 0.02979 0.03316 0.03607 0.05368 Eigenvalues --- 0.06562 0.06988 0.08021 0.09048 0.09905 Eigenvalues --- 0.10858 0.10954 0.11069 0.11172 0.12011 Eigenvalues --- 0.14742 0.15083 0.15393 0.15576 0.17016 Eigenvalues --- 0.22654 0.23622 0.25697 0.26302 0.26588 Eigenvalues --- 0.26610 0.27243 0.27418 0.27927 0.28120 Eigenvalues --- 0.34284 0.38456 0.43919 0.47654 0.49374 Eigenvalues --- 0.50934 0.58359 0.61581 0.69343 0.85187 Eigenvalues --- 1.23096 Eigenvectors required to have negative eigenvalues: R14 R18 D28 D30 R9 1 0.71678 -0.30420 -0.25239 -0.21307 -0.19538 R7 D20 A29 D17 D29 1 -0.15935 0.15859 0.15827 0.15733 0.12192 RFO step: Lambda0=9.409782149D-05 Lambda=-1.95245865D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01182405 RMS(Int)= 0.00008481 Iteration 2 RMS(Cart)= 0.00010186 RMS(Int)= 0.00001808 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55974 -0.00004 0.00000 -0.00197 -0.00197 2.55777 R2 2.73579 0.00006 0.00000 0.00122 0.00122 2.73701 R3 2.05519 0.00002 0.00000 0.00041 0.00041 2.05560 R4 2.75778 -0.00009 0.00000 0.00049 0.00050 2.75828 R5 2.06023 -0.00003 0.00000 0.00042 0.00042 2.06065 R6 2.74921 0.00051 0.00000 0.00923 0.00923 2.75844 R7 2.59095 0.00030 0.00000 -0.00472 -0.00472 2.58623 R8 2.75844 -0.00047 0.00000 0.00157 0.00157 2.76000 R9 2.60140 0.00064 0.00000 -0.00325 -0.00325 2.59815 R10 2.56106 -0.00049 0.00000 -0.00246 -0.00246 2.55859 R11 2.05874 -0.00002 0.00000 0.00032 0.00032 2.05906 R12 2.06022 -0.00003 0.00000 -0.00015 -0.00015 2.06007 R13 2.05053 0.00024 0.00000 0.00052 0.00052 2.05104 R14 3.91962 -0.00130 0.00000 0.03335 0.03335 3.95298 R15 2.04538 0.00052 0.00000 0.00122 0.00122 2.04660 R16 2.04571 0.00006 0.00000 0.00061 0.00061 2.04632 R17 2.04838 0.00002 0.00000 -0.00021 -0.00021 2.04818 R18 2.75046 0.00107 0.00000 -0.00655 -0.00655 2.74390 R19 2.69604 0.00030 0.00000 -0.00083 -0.00083 2.69521 A1 2.09604 0.00031 0.00000 0.00160 0.00160 2.09764 A2 2.12837 -0.00020 0.00000 -0.00088 -0.00088 2.12749 A3 2.05874 -0.00011 0.00000 -0.00072 -0.00072 2.05802 A4 2.12149 -0.00018 0.00000 0.00319 0.00319 2.12468 A5 2.11816 0.00004 0.00000 -0.00046 -0.00047 2.11769 A6 2.04344 0.00014 0.00000 -0.00268 -0.00268 2.04075 A7 2.06569 -0.00041 0.00000 -0.00542 -0.00542 2.06027 A8 2.08791 0.00392 0.00000 0.01713 0.01710 2.10501 A9 2.12234 -0.00354 0.00000 -0.01268 -0.01268 2.10965 A10 2.05092 0.00048 0.00000 0.00092 0.00092 2.05184 A11 2.11725 -0.00054 0.00000 0.00742 0.00742 2.12467 A12 2.10753 0.00002 0.00000 -0.00819 -0.00818 2.09934 A13 2.12171 -0.00019 0.00000 0.00128 0.00127 2.12298 A14 2.04319 0.00013 0.00000 -0.00063 -0.00063 2.04256 A15 2.11829 0.00006 0.00000 -0.00065 -0.00064 2.11764 A16 2.10974 -0.00002 0.00000 -0.00148 -0.00149 2.10825 A17 2.05359 0.00006 0.00000 0.00031 0.00031 2.05390 A18 2.11985 -0.00004 0.00000 0.00117 0.00117 2.12102 A19 2.16233 -0.00013 0.00000 0.00014 0.00012 2.16245 A20 1.71612 -0.00297 0.00000 -0.00060 -0.00062 1.71550 A21 2.13334 0.00015 0.00000 0.00598 0.00594 2.13927 A22 1.35678 0.00136 0.00000 0.00059 0.00059 1.35737 A23 1.98184 -0.00008 0.00000 -0.00760 -0.00762 1.97422 A24 1.72770 0.00244 0.00000 0.01168 0.01165 1.73934 A25 2.11596 -0.00002 0.00000 0.00014 0.00013 2.11609 A26 2.14278 -0.00026 0.00000 0.00053 0.00052 2.14330 A27 1.96031 0.00016 0.00000 0.00171 0.00170 1.96202 A28 2.11908 -0.00158 0.00000 -0.00094 -0.00094 2.11814 A29 2.27102 -0.00033 0.00000 0.00328 0.00328 2.27429 D1 -0.02676 -0.00010 0.00000 0.00363 0.00363 -0.02314 D2 3.13079 -0.00017 0.00000 -0.00004 -0.00006 3.13073 D3 3.12335 -0.00002 0.00000 0.00374 0.00375 3.12710 D4 -0.00228 -0.00009 0.00000 0.00007 0.00006 -0.00222 D5 -0.00307 -0.00006 0.00000 -0.00210 -0.00208 -0.00515 D6 -3.13956 0.00007 0.00000 -0.00144 -0.00144 -3.14099 D7 3.13034 -0.00014 0.00000 -0.00220 -0.00220 3.12814 D8 -0.00615 -0.00001 0.00000 -0.00155 -0.00155 -0.00770 D9 0.04526 0.00016 0.00000 -0.00296 -0.00296 0.04230 D10 3.05984 -0.00042 0.00000 -0.01238 -0.01244 3.04739 D11 -3.11164 0.00023 0.00000 0.00058 0.00059 -3.11105 D12 -0.09706 -0.00035 0.00000 -0.00885 -0.00889 -0.10596 D13 -0.03385 -0.00010 0.00000 0.00052 0.00054 -0.03331 D14 2.97744 -0.00042 0.00000 0.00125 0.00128 2.97872 D15 -3.04580 -0.00008 0.00000 0.00786 0.00777 -3.03803 D16 -0.03451 -0.00041 0.00000 0.00858 0.00851 -0.02600 D17 2.89014 -0.00071 0.00000 0.00891 0.00892 2.89906 D18 -1.98321 -0.00103 0.00000 0.00923 0.00923 -1.97398 D19 -0.12969 -0.00006 0.00000 0.02516 0.02518 -0.10451 D20 -0.38272 -0.00105 0.00000 -0.00019 -0.00020 -0.38292 D21 1.02712 -0.00137 0.00000 0.00013 0.00010 1.02723 D22 2.88064 -0.00039 0.00000 0.01606 0.01606 2.89670 D23 0.00589 -0.00005 0.00000 0.00115 0.00113 0.00702 D24 -3.13418 -0.00012 0.00000 0.00021 0.00021 -3.13397 D25 -3.00617 0.00031 0.00000 -0.00079 -0.00081 -3.00698 D26 0.13695 0.00025 0.00000 -0.00173 -0.00174 0.13521 D27 -3.05934 0.00028 0.00000 -0.00071 -0.00072 -3.06006 D28 0.48846 0.00064 0.00000 -0.00830 -0.00830 0.48016 D29 -0.05225 -0.00002 0.00000 0.00076 0.00076 -0.05149 D30 -2.78764 0.00033 0.00000 -0.00683 -0.00683 -2.79446 D31 0.01333 0.00014 0.00000 -0.00041 -0.00040 0.01293 D32 -3.13356 0.00000 0.00000 -0.00108 -0.00108 -3.13464 D33 -3.12985 0.00020 0.00000 0.00058 0.00057 -3.12929 D34 0.00644 0.00007 0.00000 -0.00010 -0.00011 0.00633 D35 -0.64835 -0.00037 0.00000 -0.02067 -0.02065 -0.66900 D36 1.49875 0.00003 0.00000 -0.02040 -0.02041 1.47834 D37 -2.82428 -0.00036 0.00000 -0.03014 -0.03014 -2.85442 D38 1.72742 0.00068 0.00000 0.02572 0.02572 1.75314 Item Value Threshold Converged? Maximum Force 0.003915 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.043031 0.001800 NO RMS Displacement 0.011835 0.001200 NO Predicted change in Energy=-5.103315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786112 0.359621 0.717084 2 6 0 1.874027 1.303370 0.386278 3 6 0 0.709664 0.990754 -0.436531 4 6 0 0.518486 -0.393828 -0.857392 5 6 0 1.532435 -1.367062 -0.460061 6 6 0 2.609347 -1.009382 0.278521 7 1 0 -1.020663 1.843390 -1.429964 8 1 0 3.661722 0.592525 1.319015 9 1 0 1.983283 2.337403 0.714792 10 6 0 -0.254824 1.934145 -0.666242 11 6 0 -0.640239 -0.810299 -1.469120 12 1 0 1.384899 -2.396563 -0.785034 13 1 0 3.368375 -1.736092 0.568663 14 1 0 -0.804410 -1.853062 -1.710563 15 8 0 -1.820707 1.026131 0.382210 16 16 0 -2.011657 -0.413069 0.358255 17 8 0 -1.658826 -1.406702 1.318659 18 1 0 -0.249809 2.902951 -0.182189 19 1 0 -1.266203 -0.146979 -2.054699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353512 0.000000 3 C 2.457802 1.459617 0.000000 4 C 2.861606 2.502935 1.459705 0.000000 5 C 2.436968 2.822088 2.497359 1.460531 0.000000 6 C 1.448362 2.429223 2.849673 2.457825 1.353949 7 H 4.615509 3.459709 2.169777 2.775240 4.214976 8 H 1.087777 2.138026 3.457625 3.948363 3.396904 9 H 2.134516 1.090451 2.181997 3.475199 3.912366 10 C 3.693239 2.457170 1.368573 2.460489 3.759625 11 C 4.229431 3.772483 2.476343 1.374883 2.459410 12 H 3.437486 3.911613 3.471500 2.183313 1.089608 13 H 2.180154 3.391853 3.938889 3.457915 2.136617 14 H 4.866342 4.640455 3.464515 2.146467 2.694586 15 O 4.666815 3.705123 2.659769 3.004117 4.204802 16 S 4.872823 4.247998 3.163542 2.807097 3.760364 17 O 4.820712 4.549162 3.799767 3.240648 3.653706 18 H 4.061285 2.718914 2.154478 3.451800 4.635366 19 H 4.935654 4.233547 2.795882 2.163237 3.444394 6 7 8 9 10 6 C 0.000000 7 H 4.922824 0.000000 8 H 2.180878 5.571919 0.000000 9 H 3.432674 3.723939 2.495364 0.000000 10 C 4.214309 1.085365 4.591354 2.660638 0.000000 11 C 3.695090 2.681105 5.314930 4.643314 2.885331 12 H 2.134173 4.917302 4.306460 5.001797 4.632260 13 H 1.090144 6.005902 2.464049 4.305019 5.303132 14 H 4.040048 3.713389 5.924996 5.586911 3.966811 15 O 4.876417 2.142886 5.578768 4.037374 2.091825 16 S 4.660003 3.044899 5.841363 4.863308 3.105716 17 O 4.411014 4.304100 5.683761 5.258130 4.131865 18 H 4.867584 1.809372 4.784533 2.472068 1.083013 19 H 4.605165 2.100512 6.017746 4.939776 2.698477 11 12 13 14 15 11 C 0.000000 12 H 2.661839 0.000000 13 H 4.591148 2.490561 0.000000 14 H 1.082867 2.438251 4.756121 0.000000 15 O 2.862412 4.832515 5.881430 3.701663 0.000000 16 S 2.319026 4.096090 5.544313 2.794822 1.452010 17 O 3.027363 3.830093 5.093500 3.178907 2.611861 18 H 3.949285 5.578578 5.930915 5.026248 2.511717 19 H 1.083849 3.701489 5.557574 1.800667 2.760831 16 17 18 19 16 S 0.000000 17 O 1.426243 0.000000 18 H 3.793703 4.776084 0.000000 19 H 2.539459 3.622237 3.720406 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770397 0.163760 -0.770213 2 6 0 -1.920434 1.182248 -0.501442 3 6 0 -0.753913 1.002434 0.357266 4 6 0 -0.489688 -0.332503 0.885346 5 6 0 -1.438491 -1.391418 0.551249 6 6 0 -2.521762 -1.155183 -0.225858 7 1 0 0.906910 2.028935 1.303783 8 1 0 -3.647787 0.298081 -1.399024 9 1 0 -2.084065 2.180115 -0.909571 10 6 0 0.150084 2.016010 0.525923 11 6 0 0.680805 -0.632022 1.541500 12 1 0 -1.236854 -2.382773 0.955974 13 1 0 -3.232254 -1.945488 -0.468826 14 1 0 0.901227 -1.641922 1.864170 15 8 0 1.783574 1.125539 -0.430373 16 16 0 2.057443 -0.293855 -0.293818 17 8 0 1.779230 -1.376570 -1.179536 18 1 0 0.096919 2.943341 -0.030984 19 1 0 1.257177 0.109692 2.082225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6579928 0.8134910 0.6924395 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 341.2900040524 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo ts unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005016 0.000890 -0.003215 Ang= 0.69 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) = -0.538384785438E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088109 -0.000277164 0.000052881 2 6 -0.000263943 0.000579372 -0.000582809 3 6 0.000021353 -0.000938562 0.001039745 4 6 0.000865218 -0.000095510 0.000290277 5 6 -0.000185467 -0.000082771 -0.000226342 6 6 0.000256625 0.000139813 0.000190704 7 1 0.000479975 0.000195071 -0.000492569 8 1 0.000020874 0.000009594 -0.000021587 9 1 -0.000014001 -0.000004666 0.000006685 10 6 -0.001742649 0.000397120 -0.000290261 11 6 -0.000589056 0.000231987 -0.000055202 12 1 -0.000017816 -0.000017345 0.000027729 13 1 0.000009329 0.000012263 -0.000022262 14 1 -0.000084488 0.000032172 0.000069111 15 8 0.000707669 0.001125744 0.000325011 16 16 -0.000185007 -0.001300646 -0.000370165 17 8 -0.000036252 -0.000049364 0.000060863 18 1 0.000569951 0.000011367 0.000131503 19 1 0.000099576 0.000031526 -0.000133312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742649 RMS 0.000462186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001372301 RMS 0.000292610 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07770 0.00102 0.01067 0.01091 0.01243 Eigenvalues --- 0.01433 0.02018 0.02171 0.02468 0.02555 Eigenvalues --- 0.02811 0.02980 0.03303 0.03922 0.05324 Eigenvalues --- 0.06582 0.06994 0.07954 0.08947 0.09895 Eigenvalues --- 0.10849 0.10955 0.11068 0.11172 0.12011 Eigenvalues --- 0.14832 0.15101 0.15475 0.15590 0.17233 Eigenvalues --- 0.22590 0.23638 0.25697 0.26305 0.26589 Eigenvalues --- 0.26610 0.27235 0.27423 0.27926 0.28120 Eigenvalues --- 0.34290 0.38449 0.43919 0.47652 0.49376 Eigenvalues --- 0.50934 0.58359 0.61588 0.69343 0.85193 Eigenvalues --- 1.23049 Eigenvectors required to have negative eigenvalues: R14 R18 D28 D30 R9 1 0.71421 -0.29041 -0.25525 -0.21742 -0.19041 A29 R7 D20 D29 D17 1 0.16341 -0.14785 0.14711 0.12961 0.12670 RFO step: Lambda0=1.740166989D-05 Lambda=-1.71385202D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03703352 RMS(Int)= 0.00171115 Iteration 2 RMS(Cart)= 0.00362563 RMS(Int)= 0.00009243 Iteration 3 RMS(Cart)= 0.00001767 RMS(Int)= 0.00009202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55777 0.00031 0.00000 0.00205 0.00203 2.55979 R2 2.73701 0.00002 0.00000 -0.00023 -0.00026 2.73675 R3 2.05560 0.00001 0.00000 0.00082 0.00082 2.05642 R4 2.75828 -0.00036 0.00000 -0.00292 -0.00291 2.75537 R5 2.06065 0.00000 0.00000 -0.00043 -0.00043 2.06023 R6 2.75844 -0.00035 0.00000 0.00563 0.00566 2.76410 R7 2.58623 0.00051 0.00000 0.00339 0.00339 2.58962 R8 2.76000 -0.00004 0.00000 -0.00397 -0.00395 2.75605 R9 2.59815 0.00045 0.00000 0.00293 0.00293 2.60108 R10 2.55859 0.00033 0.00000 0.00248 0.00247 2.56106 R11 2.05906 0.00001 0.00000 -0.00004 -0.00004 2.05902 R12 2.06007 -0.00001 0.00000 -0.00023 -0.00023 2.05984 R13 2.05104 -0.00001 0.00000 -0.00143 -0.00143 2.04961 R14 3.95298 -0.00026 0.00000 0.05767 0.05767 4.01064 R15 2.04660 0.00007 0.00000 -0.00062 -0.00062 2.04598 R16 2.04632 -0.00003 0.00000 0.00019 0.00019 2.04652 R17 2.04818 0.00003 0.00000 0.00145 0.00145 2.04963 R18 2.74390 0.00137 0.00000 0.01953 0.01953 2.76343 R19 2.69521 0.00007 0.00000 0.00006 0.00006 2.69527 A1 2.09764 0.00003 0.00000 0.00364 0.00356 2.10119 A2 2.12749 -0.00002 0.00000 -0.00223 -0.00220 2.12530 A3 2.05802 -0.00001 0.00000 -0.00137 -0.00133 2.05669 A4 2.12468 -0.00016 0.00000 -0.00390 -0.00396 2.12072 A5 2.11769 0.00009 0.00000 0.00159 0.00159 2.11928 A6 2.04075 0.00007 0.00000 0.00243 0.00243 2.04318 A7 2.06027 0.00022 0.00000 0.00121 0.00087 2.06114 A8 2.10501 -0.00022 0.00000 0.00325 0.00290 2.10791 A9 2.10965 0.00002 0.00000 0.00144 0.00108 2.11073 A10 2.05184 0.00014 0.00000 0.00313 0.00315 2.05499 A11 2.12467 -0.00078 0.00000 -0.01471 -0.01473 2.10995 A12 2.09934 0.00063 0.00000 0.01236 0.01234 2.11168 A13 2.12298 -0.00020 0.00000 -0.00372 -0.00374 2.11924 A14 2.04256 0.00010 0.00000 0.00244 0.00245 2.04501 A15 2.11764 0.00010 0.00000 0.00128 0.00129 2.11893 A16 2.10825 -0.00003 0.00000 0.00087 0.00080 2.10905 A17 2.05390 0.00001 0.00000 -0.00017 -0.00014 2.05376 A18 2.12102 0.00002 0.00000 -0.00068 -0.00065 2.12038 A19 2.16245 0.00018 0.00000 -0.00517 -0.00529 2.15716 A20 1.71550 -0.00098 0.00000 -0.03372 -0.03371 1.68179 A21 2.13927 -0.00050 0.00000 -0.00431 -0.00414 2.13513 A22 1.35737 0.00065 0.00000 0.00032 0.00022 1.35758 A23 1.97422 0.00030 0.00000 0.00764 0.00746 1.98168 A24 1.73934 0.00079 0.00000 0.05205 0.05207 1.79142 A25 2.11609 0.00011 0.00000 0.00281 0.00280 2.11889 A26 2.14330 -0.00013 0.00000 -0.00549 -0.00549 2.13781 A27 1.96202 0.00000 0.00000 0.00544 0.00544 1.96745 A28 2.11814 -0.00029 0.00000 -0.02816 -0.02816 2.08998 A29 2.27429 0.00003 0.00000 -0.00506 -0.00506 2.26924 D1 -0.02314 0.00001 0.00000 0.02834 0.02836 0.00523 D2 3.13073 0.00001 0.00000 0.01585 0.01590 -3.13656 D3 3.12710 -0.00001 0.00000 0.02304 0.02303 -3.13305 D4 -0.00222 -0.00001 0.00000 0.01056 0.01057 0.00835 D5 -0.00515 0.00000 0.00000 -0.00438 -0.00440 -0.00955 D6 -3.14099 0.00000 0.00000 -0.00910 -0.00913 3.13306 D7 3.12814 0.00002 0.00000 0.00071 0.00072 3.12886 D8 -0.00770 0.00002 0.00000 -0.00402 -0.00402 -0.01172 D9 0.04230 -0.00004 0.00000 -0.03953 -0.03949 0.00281 D10 3.04739 0.00008 0.00000 0.00913 0.00919 3.05659 D11 -3.11105 -0.00004 0.00000 -0.02757 -0.02755 -3.13860 D12 -0.10596 0.00008 0.00000 0.02109 0.02113 -0.08483 D13 -0.03331 0.00006 0.00000 0.02656 0.02662 -0.00670 D14 2.97872 0.00007 0.00000 0.03445 0.03444 3.01315 D15 -3.03803 -0.00004 0.00000 -0.02238 -0.02229 -3.06032 D16 -0.02600 -0.00003 0.00000 -0.01449 -0.01447 -0.04047 D17 2.89906 -0.00041 0.00000 0.03315 0.03311 2.93217 D18 -1.97398 -0.00027 0.00000 0.01118 0.01118 -1.96280 D19 -0.10451 -0.00018 0.00000 0.05001 0.05003 -0.05448 D20 -0.38292 -0.00028 0.00000 0.08319 0.08317 -0.29975 D21 1.02723 -0.00013 0.00000 0.06122 0.06124 1.08847 D22 2.89670 -0.00004 0.00000 0.10005 0.10008 2.99678 D23 0.00702 -0.00006 0.00000 -0.00441 -0.00436 0.00266 D24 -3.13397 -0.00006 0.00000 -0.00554 -0.00552 -3.13949 D25 -3.00698 0.00004 0.00000 -0.01008 -0.01009 -3.01707 D26 0.13521 0.00004 0.00000 -0.01121 -0.01124 0.12397 D27 -3.06006 0.00010 0.00000 -0.00135 -0.00133 -3.06138 D28 0.48016 0.00015 0.00000 -0.01113 -0.01111 0.46905 D29 -0.05149 0.00007 0.00000 0.00601 0.00599 -0.04550 D30 -2.79446 0.00012 0.00000 -0.00377 -0.00379 -2.79826 D31 0.01293 0.00002 0.00000 -0.00750 -0.00753 0.00540 D32 -3.13464 0.00003 0.00000 -0.00259 -0.00261 -3.13725 D33 -3.12929 0.00002 0.00000 -0.00632 -0.00633 -3.13562 D34 0.00633 0.00003 0.00000 -0.00141 -0.00141 0.00492 D35 -0.66900 -0.00052 0.00000 -0.11721 -0.11750 -0.78650 D36 1.47834 -0.00015 0.00000 -0.11696 -0.11702 1.36132 D37 -2.85442 0.00009 0.00000 -0.11770 -0.11735 -2.97177 D38 1.75314 0.00011 0.00000 0.12828 0.12828 1.88142 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.172148 0.001800 NO RMS Displacement 0.037953 0.001200 NO Predicted change in Energy=-8.553346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786563 0.365265 0.717903 2 6 0 1.878660 1.311400 0.378143 3 6 0 0.703067 0.987259 -0.421172 4 6 0 0.522498 -0.399538 -0.849750 5 6 0 1.537782 -1.369566 -0.455680 6 6 0 2.612832 -1.005790 0.285031 7 1 0 -1.045502 1.806863 -1.406011 8 1 0 3.661309 0.600861 1.320825 9 1 0 1.995130 2.349299 0.690859 10 6 0 -0.256145 1.933001 -0.672948 11 6 0 -0.636155 -0.800749 -1.475146 12 1 0 1.395065 -2.399415 -0.781621 13 1 0 3.374326 -1.729090 0.576763 14 1 0 -0.809506 -1.838955 -1.729901 15 8 0 -1.791991 1.021076 0.473307 16 16 0 -2.023463 -0.418485 0.361319 17 8 0 -1.740401 -1.467521 1.285258 18 1 0 -0.209365 2.930745 -0.255181 19 1 0 -1.253693 -0.119409 -2.050314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354584 0.000000 3 C 2.454654 1.458078 0.000000 4 C 2.858050 2.504837 1.462700 0.000000 5 C 2.438522 2.828257 2.500512 1.458439 0.000000 6 C 1.448223 2.432498 2.849240 2.454539 1.355256 7 H 4.612367 3.461128 2.167752 2.763378 4.203115 8 H 1.088210 2.138072 3.454715 3.945165 3.398223 9 H 2.136232 1.090225 2.182016 3.478251 3.918376 10 C 3.694636 2.459384 1.370368 2.465418 3.764615 11 C 4.228954 3.770961 2.470091 1.376433 2.467562 12 H 3.439229 3.917789 3.475392 2.183007 1.089585 13 H 2.179841 3.394267 3.938280 3.454789 2.137310 14 H 4.876684 4.647023 3.462389 2.149610 2.711775 15 O 4.631747 3.683344 2.650765 3.020842 4.203043 16 S 4.886488 4.268413 3.165813 2.819391 3.775514 17 O 4.916747 4.652189 3.861138 3.289310 3.713077 18 H 4.062532 2.717209 2.153421 3.461203 4.646008 19 H 4.921545 4.213817 2.776280 2.162101 3.449359 6 7 8 9 10 6 C 0.000000 7 H 4.914676 0.000000 8 H 2.180252 5.571727 0.000000 9 H 3.435531 3.733168 2.496006 0.000000 10 C 4.217256 1.084608 4.593057 2.664866 0.000000 11 C 3.700835 2.640451 5.315088 4.640910 2.874251 12 H 2.136093 4.902959 4.307876 5.007850 4.637687 13 H 1.090021 5.997435 2.462653 4.306792 5.305941 14 H 4.057895 3.667777 5.936987 5.591738 3.956136 15 O 4.852432 2.169457 5.534741 4.019178 2.122342 16 S 4.673968 3.005334 5.854601 4.890635 3.118110 17 O 4.490467 4.295043 5.784284 5.373604 4.195371 18 H 4.873698 1.812911 4.784796 2.468374 1.082687 19 H 4.603208 2.041812 6.003384 4.915628 2.665451 11 12 13 14 15 11 C 0.000000 12 H 2.676297 0.000000 13 H 4.599577 2.492392 0.000000 14 H 1.082970 2.464444 4.778830 0.000000 15 O 2.907141 4.840654 5.853627 3.741547 0.000000 16 S 2.333099 4.112996 5.558798 2.804394 1.462346 17 O 3.046928 3.869311 5.170186 3.177374 2.618213 18 H 3.948989 5.591238 5.937090 5.028420 2.585002 19 H 1.084618 3.718055 5.559782 1.804662 2.821194 16 17 18 19 16 S 0.000000 17 O 1.426276 0.000000 18 H 3.858544 4.905279 0.000000 19 H 2.549111 3.630472 3.690063 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.774646 0.136174 -0.782182 2 6 0 -1.946845 1.168806 -0.493541 3 6 0 -0.770311 0.989768 0.348899 4 6 0 -0.499171 -0.346475 0.878453 5 6 0 -1.430975 -1.414672 0.535321 6 6 0 -2.511578 -1.184620 -0.249595 7 1 0 0.889356 2.004196 1.305763 8 1 0 -3.649486 0.263261 -1.416772 9 1 0 -2.131350 2.170822 -0.881499 10 6 0 0.110797 2.019716 0.550792 11 6 0 0.670307 -0.615549 1.552612 12 1 0 -1.221210 -2.405802 0.936391 13 1 0 -3.210864 -1.981306 -0.503434 14 1 0 0.912944 -1.617659 1.883863 15 8 0 1.736434 1.147458 -0.498399 16 16 0 2.069822 -0.259506 -0.279856 17 8 0 1.886622 -1.388502 -1.131953 18 1 0 0.001246 2.979680 0.062245 19 1 0 1.222297 0.148373 2.089385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6498238 0.8061547 0.6851709 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 340.5716804051 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo ts unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.001248 0.003286 -0.007630 Ang= 0.96 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) = -0.491755192166E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059423 0.001373484 -0.000172097 2 6 0.000740788 -0.001173773 0.001438814 3 6 -0.001281846 0.002718786 -0.004096968 4 6 -0.005090919 0.000733441 -0.000055845 5 6 0.001049139 -0.000068625 0.001138293 6 6 -0.001155099 -0.000632522 -0.000734677 7 1 0.000003189 0.000803090 0.000055608 8 1 0.000073761 0.000025851 -0.000302175 9 1 -0.000044611 -0.000043399 0.000189689 10 6 0.004366133 -0.002386736 -0.000034909 11 6 0.003179060 0.000301057 0.000917528 12 1 -0.000046807 0.000067006 0.000053180 13 1 0.000020914 -0.000032829 0.000015645 14 1 -0.000000500 0.000392205 0.000152819 15 8 -0.001706445 -0.009930711 -0.002149524 16 16 0.000737033 0.008960189 0.002353636 17 8 0.000425277 0.000343951 -0.000648911 18 1 -0.001111004 -0.000820347 0.001552853 19 1 -0.000098640 -0.000630118 0.000327042 ------------------------------------------------------------------- Cartesian Forces: Max 0.009930711 RMS 0.002285406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009473698 RMS 0.001297727 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08656 0.00887 0.01067 0.01089 0.01242 Eigenvalues --- 0.01443 0.02032 0.02181 0.02469 0.02554 Eigenvalues --- 0.02830 0.02988 0.03383 0.03973 0.05329 Eigenvalues --- 0.06567 0.07094 0.07955 0.09020 0.09896 Eigenvalues --- 0.10842 0.10954 0.11067 0.11172 0.12013 Eigenvalues --- 0.14865 0.15113 0.15523 0.15605 0.17255 Eigenvalues --- 0.23016 0.23706 0.25694 0.26307 0.26590 Eigenvalues --- 0.26610 0.27244 0.27428 0.27944 0.28120 Eigenvalues --- 0.34284 0.38480 0.43973 0.47661 0.49378 Eigenvalues --- 0.50968 0.58355 0.61589 0.69372 0.85220 Eigenvalues --- 1.23041 Eigenvectors required to have negative eigenvalues: R14 R18 D28 D30 R9 1 0.72500 -0.29487 -0.24650 -0.20291 -0.18956 D20 A29 R7 D17 D29 1 0.18914 0.15612 -0.15077 0.14485 0.12951 RFO step: Lambda0=2.631095556D-04 Lambda=-1.16419756D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02908542 RMS(Int)= 0.00095574 Iteration 2 RMS(Cart)= 0.00202580 RMS(Int)= 0.00004329 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00004323 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55979 -0.00117 0.00000 -0.00164 -0.00165 2.55814 R2 2.73675 0.00025 0.00000 0.00030 0.00028 2.73703 R3 2.05642 -0.00010 0.00000 -0.00073 -0.00073 2.05569 R4 2.75537 0.00091 0.00000 0.00239 0.00239 2.75776 R5 2.06023 0.00001 0.00000 0.00026 0.00026 2.06049 R6 2.76410 -0.00064 0.00000 -0.00611 -0.00609 2.75801 R7 2.58962 -0.00420 0.00000 -0.00218 -0.00218 2.58744 R8 2.75605 0.00058 0.00000 0.00341 0.00342 2.75947 R9 2.60108 -0.00325 0.00000 -0.00222 -0.00222 2.59887 R10 2.56106 -0.00113 0.00000 -0.00202 -0.00202 2.55904 R11 2.05902 -0.00007 0.00000 0.00005 0.00005 2.05906 R12 2.05984 0.00004 0.00000 0.00020 0.00020 2.06004 R13 2.04961 -0.00013 0.00000 0.00001 0.00001 2.04962 R14 4.01064 0.00042 0.00000 -0.04582 -0.04582 3.96483 R15 2.04598 -0.00020 0.00000 0.00082 0.00082 2.04680 R16 2.04652 -0.00041 0.00000 -0.00011 -0.00011 2.04641 R17 2.04963 -0.00051 0.00000 -0.00127 -0.00127 2.04836 R18 2.76343 -0.00947 0.00000 -0.01958 -0.01958 2.74385 R19 2.69527 -0.00059 0.00000 -0.00002 -0.00002 2.69525 A1 2.10119 -0.00033 0.00000 -0.00303 -0.00308 2.09812 A2 2.12530 0.00017 0.00000 0.00187 0.00189 2.12719 A3 2.05669 0.00015 0.00000 0.00115 0.00117 2.05786 A4 2.12072 0.00030 0.00000 0.00283 0.00278 2.12349 A5 2.11928 -0.00021 0.00000 -0.00136 -0.00136 2.11793 A6 2.04318 -0.00009 0.00000 -0.00146 -0.00146 2.04173 A7 2.06114 0.00001 0.00000 0.00054 0.00038 2.06152 A8 2.10791 -0.00004 0.00000 -0.00475 -0.00489 2.10302 A9 2.11073 -0.00004 0.00000 0.00170 0.00154 2.11227 A10 2.05499 -0.00058 0.00000 -0.00303 -0.00302 2.05197 A11 2.10995 0.00188 0.00000 0.01220 0.01219 2.12214 A12 2.11168 -0.00131 0.00000 -0.00953 -0.00953 2.10215 A13 2.11924 0.00046 0.00000 0.00312 0.00311 2.12235 A14 2.04501 -0.00026 0.00000 -0.00210 -0.00210 2.04291 A15 2.11893 -0.00020 0.00000 -0.00102 -0.00101 2.11792 A16 2.10905 0.00014 0.00000 -0.00048 -0.00052 2.10853 A17 2.05376 -0.00006 0.00000 0.00007 0.00008 2.05384 A18 2.12038 -0.00007 0.00000 0.00041 0.00043 2.12080 A19 2.15716 0.00057 0.00000 0.00589 0.00579 2.16295 A20 1.68179 -0.00051 0.00000 0.02018 0.02016 1.70196 A21 2.13513 -0.00007 0.00000 -0.00242 -0.00238 2.13276 A22 1.35758 -0.00004 0.00000 0.00655 0.00647 1.36406 A23 1.98168 -0.00034 0.00000 -0.00177 -0.00179 1.97988 A24 1.79142 -0.00045 0.00000 -0.03946 -0.03945 1.75196 A25 2.11889 -0.00022 0.00000 -0.00248 -0.00250 2.11639 A26 2.13781 0.00066 0.00000 0.00407 0.00405 2.14186 A27 1.96745 -0.00032 0.00000 -0.00512 -0.00513 1.96232 A28 2.08998 0.00146 0.00000 0.02739 0.02739 2.11737 A29 2.26924 0.00008 0.00000 0.00611 0.00611 2.27534 D1 0.00523 -0.00051 0.00000 -0.02282 -0.02279 -0.01757 D2 -3.13656 -0.00026 0.00000 -0.01319 -0.01314 3.13349 D3 -3.13305 -0.00039 0.00000 -0.01915 -0.01915 3.13099 D4 0.00835 -0.00014 0.00000 -0.00951 -0.00949 -0.00114 D5 -0.00955 0.00007 0.00000 0.00487 0.00486 -0.00468 D6 3.13306 0.00015 0.00000 0.00799 0.00797 3.14103 D7 3.12886 -0.00004 0.00000 0.00134 0.00136 3.13022 D8 -0.01172 0.00003 0.00000 0.00446 0.00447 -0.00725 D9 0.00281 0.00066 0.00000 0.02817 0.02820 0.03101 D10 3.05659 -0.00023 0.00000 -0.00392 -0.00384 3.05274 D11 -3.13860 0.00041 0.00000 0.01894 0.01895 -3.11965 D12 -0.08483 -0.00047 0.00000 -0.01315 -0.01309 -0.09792 D13 -0.00670 -0.00037 0.00000 -0.01578 -0.01576 -0.02246 D14 3.01315 -0.00059 0.00000 -0.01973 -0.01975 2.99340 D15 -3.06032 0.00052 0.00000 0.01670 0.01680 -3.04353 D16 -0.04047 0.00030 0.00000 0.01275 0.01281 -0.02766 D17 2.93217 0.00021 0.00000 -0.03807 -0.03812 2.89405 D18 -1.96280 -0.00019 0.00000 -0.01704 -0.01703 -1.97983 D19 -0.05448 -0.00113 0.00000 -0.05213 -0.05213 -0.10661 D20 -0.29975 -0.00070 0.00000 -0.07115 -0.07117 -0.37092 D21 1.08847 -0.00110 0.00000 -0.05012 -0.05009 1.03838 D22 2.99678 -0.00204 0.00000 -0.08520 -0.08519 2.91159 D23 0.00266 -0.00004 0.00000 -0.00109 -0.00106 0.00159 D24 -3.13949 0.00004 0.00000 0.00044 0.00045 -3.13904 D25 -3.01707 -0.00005 0.00000 0.00127 0.00128 -3.01578 D26 0.12397 0.00002 0.00000 0.00280 0.00280 0.12677 D27 -3.06138 0.00020 0.00000 0.00096 0.00098 -3.06040 D28 0.46905 -0.00012 0.00000 0.01326 0.01328 0.48232 D29 -0.04550 0.00003 0.00000 -0.00259 -0.00260 -0.04810 D30 -2.79826 -0.00028 0.00000 0.00971 0.00969 -2.78857 D31 0.00540 0.00020 0.00000 0.00714 0.00712 0.01252 D32 -3.13725 0.00012 0.00000 0.00391 0.00389 -3.13335 D33 -3.13562 0.00012 0.00000 0.00555 0.00555 -3.13007 D34 0.00492 0.00004 0.00000 0.00231 0.00232 0.00724 D35 -0.78650 -0.00008 0.00000 0.08454 0.08441 -0.70209 D36 1.36132 0.00060 0.00000 0.08676 0.08683 1.44816 D37 -2.97177 0.00031 0.00000 0.09162 0.09169 -2.88009 D38 1.88142 -0.00126 0.00000 -0.09029 -0.09029 1.79112 Item Value Threshold Converged? Maximum Force 0.009474 0.000450 NO RMS Force 0.001298 0.000300 NO Maximum Displacement 0.132684 0.001800 NO RMS Displacement 0.028836 0.001200 NO Predicted change in Energy=-4.835348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.788671 0.363711 0.713416 2 6 0 1.876239 1.307093 0.381706 3 6 0 0.706249 0.989248 -0.430565 4 6 0 0.516789 -0.395271 -0.851616 5 6 0 1.530969 -1.367536 -0.453533 6 6 0 2.610007 -1.007008 0.280988 7 1 0 -1.022572 1.843570 -1.425657 8 1 0 3.667045 0.598828 1.310525 9 1 0 1.988458 2.342795 0.703612 10 6 0 -0.254578 1.936038 -0.665382 11 6 0 -0.640780 -0.808696 -1.468426 12 1 0 1.382388 -2.398153 -0.774469 13 1 0 3.370155 -1.732590 0.570947 14 1 0 -0.806671 -1.850845 -1.711537 15 8 0 -1.810153 1.019218 0.403094 16 16 0 -2.015959 -0.417225 0.352824 17 8 0 -1.688396 -1.431105 1.300969 18 1 0 -0.236058 2.907944 -0.187672 19 1 0 -1.260792 -0.142766 -2.057543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353711 0.000000 3 C 2.456923 1.459344 0.000000 4 C 2.861263 2.503444 1.459477 0.000000 5 C 2.437376 2.823203 2.497023 1.460250 0.000000 6 C 1.448374 2.429737 2.848796 2.457351 1.354187 7 H 4.614238 3.457958 2.170000 2.776970 4.216254 8 H 1.087823 2.138067 3.456897 3.948063 3.397251 9 H 2.134762 1.090364 2.182316 3.475852 3.913418 10 C 3.692515 2.456084 1.369212 2.462660 3.761205 11 C 4.230380 3.772922 2.474721 1.375261 2.461464 12 H 3.437925 3.912733 3.471299 2.183289 1.089609 13 H 2.180115 3.392237 3.937998 3.457428 2.136687 14 H 4.869409 4.642440 3.463517 2.147023 2.698282 15 O 4.655660 3.697677 2.651069 2.998288 4.194461 16 S 4.881021 4.257149 3.162639 2.804634 3.759522 17 O 4.859086 4.587962 3.819770 3.251063 3.666964 18 H 4.053895 2.710851 2.151356 3.452366 4.633875 19 H 4.932837 4.230011 2.792448 2.162825 3.444828 6 7 8 9 10 6 C 0.000000 7 H 4.922810 0.000000 8 H 2.180823 5.570331 0.000000 9 H 3.433091 3.721467 2.495480 0.000000 10 C 4.214616 1.084612 4.590367 2.659099 0.000000 11 C 3.696944 2.679945 5.316113 4.643548 2.885757 12 H 2.134554 4.919359 4.306827 5.002862 4.634304 13 H 1.090125 6.005948 2.463865 4.305282 5.303399 14 H 4.044243 3.711744 5.928567 5.588588 3.967333 15 O 4.863981 2.155033 5.567752 4.033809 2.098097 16 S 4.663965 3.043190 5.852016 4.876076 3.110797 17 O 4.438072 4.312923 5.727257 5.302679 4.154518 18 H 4.862774 1.812210 4.776068 2.462164 1.083121 19 H 4.604207 2.097989 6.014767 4.935546 2.696666 11 12 13 14 15 11 C 0.000000 12 H 2.664801 0.000000 13 H 4.593499 2.490851 0.000000 14 H 1.082912 2.443282 4.761261 0.000000 15 O 2.865534 4.822592 5.868238 3.703499 0.000000 16 S 2.315452 4.091898 5.548693 2.789128 1.451982 17 O 3.025631 3.830449 5.119841 3.166831 2.612486 18 H 3.951904 5.578384 5.925777 5.029298 2.528649 19 H 1.083944 3.703977 5.557173 1.800966 2.776101 16 17 18 19 16 S 0.000000 17 O 1.426264 0.000000 18 H 3.810110 4.811723 0.000000 19 H 2.540762 3.622466 3.722006 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776859 0.150254 -0.767132 2 6 0 -1.934388 1.174568 -0.495919 3 6 0 -0.760486 0.996891 0.352651 4 6 0 -0.487844 -0.336748 0.879095 5 6 0 -1.428762 -1.401535 0.542596 6 6 0 -2.516095 -1.169531 -0.230518 7 1 0 0.890683 2.036462 1.302300 8 1 0 -3.658163 0.281101 -1.391266 9 1 0 -2.108778 2.173667 -0.896273 10 6 0 0.131747 2.020635 0.527607 11 6 0 0.683384 -0.624876 1.539814 12 1 0 -1.218412 -2.393215 0.942059 13 1 0 -3.221688 -1.963851 -0.474581 14 1 0 0.913130 -1.632655 1.862766 15 8 0 1.762760 1.133058 -0.449131 16 16 0 2.061638 -0.278696 -0.288271 17 8 0 1.818144 -1.379834 -1.161445 18 1 0 0.057770 2.950949 -0.022114 19 1 0 1.247830 0.122941 2.084887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6593058 0.8120322 0.6897412 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 341.1691168408 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo ts unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000463 -0.002619 0.004033 Ang= -0.55 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) = -0.540545576035E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100767 -0.000085669 -0.000040250 2 6 -0.000171642 -0.000004739 0.000087855 3 6 0.000302482 0.000205937 -0.000442560 4 6 0.000280195 -0.000051374 0.000229798 5 6 -0.000176157 -0.000056902 0.000008433 6 6 0.000071099 0.000075140 0.000064485 7 1 0.000129281 0.000220954 -0.000207623 8 1 0.000039928 0.000008683 -0.000064072 9 1 -0.000022604 -0.000005352 0.000035400 10 6 -0.000459235 -0.000503332 0.000378083 11 6 -0.000119071 0.000092354 -0.000024706 12 1 -0.000013207 -0.000005902 0.000021012 13 1 -0.000002207 0.000000112 0.000009815 14 1 -0.000027955 0.000012718 0.000025534 15 8 0.000418982 0.001005049 -0.000241860 16 16 -0.000370251 -0.000858217 0.000104425 17 8 0.000114276 -0.000042649 -0.000041275 18 1 -0.000093058 0.000003586 0.000108872 19 1 -0.000001622 -0.000010396 -0.000011365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005049 RMS 0.000247242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925322 RMS 0.000131257 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08004 0.00801 0.01010 0.01094 0.01239 Eigenvalues --- 0.01572 0.02011 0.02183 0.02475 0.02554 Eigenvalues --- 0.02816 0.02973 0.03237 0.04029 0.05273 Eigenvalues --- 0.06575 0.07052 0.07957 0.09019 0.09895 Eigenvalues --- 0.10846 0.10955 0.11068 0.11173 0.12014 Eigenvalues --- 0.14748 0.15127 0.15534 0.15626 0.17297 Eigenvalues --- 0.23065 0.23783 0.25695 0.26307 0.26590 Eigenvalues --- 0.26610 0.27246 0.27429 0.27952 0.28120 Eigenvalues --- 0.34285 0.38503 0.43979 0.47663 0.49380 Eigenvalues --- 0.50967 0.58359 0.61591 0.69373 0.85265 Eigenvalues --- 1.23155 Eigenvectors required to have negative eigenvalues: R14 R18 D28 D30 D20 1 0.72138 -0.27685 -0.25430 -0.21552 0.20320 R9 D17 A29 R7 D21 1 -0.18660 0.15549 0.15440 -0.14617 0.12986 RFO step: Lambda0=4.952977503D-06 Lambda=-1.46095722D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00367610 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55814 0.00011 0.00000 -0.00023 -0.00023 2.55791 R2 2.73703 -0.00003 0.00000 0.00051 0.00051 2.73754 R3 2.05569 0.00000 0.00000 -0.00005 -0.00005 2.05564 R4 2.75776 -0.00003 0.00000 0.00067 0.00067 2.75843 R5 2.06049 0.00000 0.00000 0.00003 0.00003 2.06052 R6 2.75801 -0.00012 0.00000 0.00103 0.00103 2.75904 R7 2.58744 0.00004 0.00000 -0.00131 -0.00131 2.58612 R8 2.75947 -0.00006 0.00000 0.00085 0.00085 2.76032 R9 2.59887 0.00010 0.00000 -0.00209 -0.00209 2.59678 R10 2.55904 0.00009 0.00000 -0.00037 -0.00037 2.55867 R11 2.05906 0.00000 0.00000 -0.00003 -0.00003 2.05903 R12 2.06004 0.00000 0.00000 -0.00003 -0.00003 2.06001 R13 2.04962 0.00004 0.00000 -0.00041 -0.00041 2.04921 R14 3.96483 -0.00026 0.00000 0.00439 0.00439 3.96922 R15 2.04680 0.00005 0.00000 0.00067 0.00067 2.04747 R16 2.04641 -0.00001 0.00000 -0.00057 -0.00057 2.04584 R17 2.04836 0.00000 0.00000 -0.00053 -0.00053 2.04782 R18 2.74385 0.00093 0.00000 0.00107 0.00107 2.74492 R19 2.69525 0.00003 0.00000 -0.00071 -0.00071 2.69454 A1 2.09812 0.00000 0.00000 0.00005 0.00005 2.09817 A2 2.12719 0.00001 0.00000 0.00020 0.00020 2.12739 A3 2.05786 -0.00001 0.00000 -0.00025 -0.00025 2.05761 A4 2.12349 -0.00001 0.00000 0.00039 0.00039 2.12388 A5 2.11793 0.00000 0.00000 -0.00003 -0.00003 2.11790 A6 2.04173 0.00000 0.00000 -0.00037 -0.00037 2.04136 A7 2.06152 -0.00004 0.00000 -0.00065 -0.00065 2.06087 A8 2.10302 0.00011 0.00000 -0.00028 -0.00029 2.10273 A9 2.11227 -0.00008 0.00000 0.00042 0.00042 2.11269 A10 2.05197 0.00012 0.00000 0.00004 0.00004 2.05201 A11 2.12214 -0.00025 0.00000 0.00032 0.00032 2.12246 A12 2.10215 0.00012 0.00000 -0.00046 -0.00046 2.10169 A13 2.12235 -0.00007 0.00000 0.00010 0.00010 2.12245 A14 2.04291 0.00003 0.00000 -0.00035 -0.00035 2.04256 A15 2.11792 0.00003 0.00000 0.00025 0.00025 2.11817 A16 2.10853 -0.00001 0.00000 -0.00003 -0.00003 2.10850 A17 2.05384 0.00000 0.00000 -0.00024 -0.00023 2.05361 A18 2.12080 0.00001 0.00000 0.00026 0.00026 2.12107 A19 2.16295 0.00012 0.00000 0.00294 0.00293 2.16588 A20 1.70196 0.00011 0.00000 0.00289 0.00289 1.70484 A21 2.13276 -0.00007 0.00000 -0.00138 -0.00138 2.13138 A22 1.36406 0.00010 0.00000 0.00218 0.00218 1.36623 A23 1.97988 -0.00007 0.00000 -0.00137 -0.00137 1.97851 A24 1.75196 -0.00009 0.00000 -0.00633 -0.00633 1.74563 A25 2.11639 0.00002 0.00000 0.00134 0.00132 2.11772 A26 2.14186 0.00001 0.00000 0.00151 0.00149 2.14335 A27 1.96232 -0.00002 0.00000 0.00066 0.00064 1.96296 A28 2.11737 0.00021 0.00000 0.00028 0.00028 2.11765 A29 2.27534 0.00003 0.00000 0.00151 0.00151 2.27685 D1 -0.01757 -0.00011 0.00000 -0.00579 -0.00579 -0.02335 D2 3.13349 -0.00006 0.00000 -0.00417 -0.00417 3.12932 D3 3.13099 -0.00008 0.00000 -0.00562 -0.00562 3.12536 D4 -0.00114 -0.00003 0.00000 -0.00401 -0.00401 -0.00515 D5 -0.00468 0.00003 0.00000 0.00261 0.00261 -0.00208 D6 3.14103 0.00005 0.00000 0.00322 0.00321 -3.13894 D7 3.13022 0.00000 0.00000 0.00245 0.00245 3.13267 D8 -0.00725 0.00002 0.00000 0.00306 0.00306 -0.00419 D9 0.03101 0.00010 0.00000 0.00412 0.00412 0.03513 D10 3.05274 -0.00002 0.00000 -0.00067 -0.00067 3.05207 D11 -3.11965 0.00005 0.00000 0.00257 0.00257 -3.11708 D12 -0.09792 -0.00007 0.00000 -0.00222 -0.00222 -0.10014 D13 -0.02246 -0.00001 0.00000 0.00059 0.00060 -0.02187 D14 2.99340 -0.00006 0.00000 -0.00032 -0.00032 2.99308 D15 -3.04353 0.00009 0.00000 0.00546 0.00546 -3.03806 D16 -0.02766 0.00005 0.00000 0.00454 0.00454 -0.02312 D17 2.89405 -0.00016 0.00000 -0.00159 -0.00159 2.89246 D18 -1.97983 0.00003 0.00000 0.00302 0.00302 -1.97681 D19 -0.10661 -0.00003 0.00000 -0.00320 -0.00320 -0.10981 D20 -0.37092 -0.00028 0.00000 -0.00660 -0.00660 -0.37752 D21 1.03838 -0.00009 0.00000 -0.00199 -0.00199 1.03639 D22 2.91159 -0.00014 0.00000 -0.00820 -0.00820 2.90339 D23 0.00159 -0.00006 0.00000 -0.00367 -0.00367 -0.00207 D24 -3.13904 -0.00004 0.00000 -0.00307 -0.00307 3.14107 D25 -3.01578 0.00001 0.00000 -0.00282 -0.00281 -3.01860 D26 0.12677 0.00003 0.00000 -0.00222 -0.00222 0.12455 D27 -3.06040 0.00005 0.00000 0.00024 0.00024 -3.06016 D28 0.48232 0.00003 0.00000 -0.01069 -0.01069 0.47163 D29 -0.04810 0.00001 0.00000 -0.00067 -0.00067 -0.04877 D30 -2.78857 -0.00002 0.00000 -0.01160 -0.01160 -2.80017 D31 0.01252 0.00005 0.00000 0.00221 0.00221 0.01473 D32 -3.13335 0.00004 0.00000 0.00158 0.00157 -3.13178 D33 -3.13007 0.00003 0.00000 0.00159 0.00159 -3.12848 D34 0.00724 0.00001 0.00000 0.00096 0.00096 0.00820 D35 -0.70209 -0.00010 0.00000 0.00722 0.00722 -0.69488 D36 1.44816 0.00001 0.00000 0.00979 0.00980 1.45795 D37 -2.88009 -0.00003 0.00000 0.00959 0.00959 -2.87049 D38 1.79112 -0.00026 0.00000 -0.01030 -0.01030 1.78082 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.011838 0.001800 NO RMS Displacement 0.003676 0.001200 NO Predicted change in Energy=-4.835090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.788635 0.363802 0.712324 2 6 0 1.875489 1.306668 0.381613 3 6 0 0.706954 0.989799 -0.433767 4 6 0 0.517719 -0.395421 -0.854511 5 6 0 1.530114 -1.368507 -0.452260 6 6 0 2.609095 -1.007699 0.281845 7 1 0 -1.021186 1.848507 -1.428109 8 1 0 3.668308 0.599411 1.307273 9 1 0 1.986420 2.341962 0.705319 10 6 0 -0.254260 1.935719 -0.666446 11 6 0 -0.637495 -0.808734 -1.473349 12 1 0 1.379887 -2.399684 -0.770566 13 1 0 3.368505 -1.733284 0.573674 14 1 0 -0.804353 -1.850445 -1.716341 15 8 0 -1.813874 1.019666 0.401366 16 16 0 -2.016945 -0.417941 0.357234 17 8 0 -1.682132 -1.429117 1.305172 18 1 0 -0.238021 2.904777 -0.182109 19 1 0 -1.261850 -0.142230 -2.056680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353588 0.000000 3 C 2.457395 1.459700 0.000000 4 C 2.861546 2.503727 1.460023 0.000000 5 C 2.437422 2.823329 2.497906 1.460700 0.000000 6 C 1.448642 2.429902 2.849603 2.457649 1.353991 7 H 4.615250 3.458238 2.170845 2.780729 4.220259 8 H 1.087796 2.138050 3.457345 3.948317 3.397135 9 H 2.134646 1.090378 2.182406 3.476120 3.913538 10 C 3.692037 2.455598 1.368517 2.462830 3.761352 11 C 4.229701 3.772386 2.474468 1.374157 2.460588 12 H 3.438080 3.912823 3.472012 2.183450 1.089594 13 H 2.180193 3.392240 3.938777 3.457827 2.136653 14 H 4.869380 4.642233 3.463528 2.146560 2.698129 15 O 4.659393 3.700563 2.655732 3.002670 4.196940 16 S 4.881681 4.257454 3.166550 2.809512 3.760383 17 O 4.853224 4.581937 3.818742 3.251477 3.662071 18 H 4.051816 2.708996 2.150222 3.451749 4.632520 19 H 4.932532 4.229359 2.791330 2.162448 3.445718 6 7 8 9 10 6 C 0.000000 7 H 4.925525 0.000000 8 H 2.180880 5.570809 0.000000 9 H 3.433261 3.720310 2.495512 0.000000 10 C 4.214471 1.084395 4.589970 2.658462 0.000000 11 C 3.696029 2.685180 5.315511 4.643103 2.886171 12 H 2.134512 4.923885 4.306838 5.002932 4.634329 13 H 1.090111 6.008806 2.463638 4.305243 5.303198 14 H 4.044081 3.716495 5.928636 5.588302 3.967357 15 O 4.866945 2.159238 5.572397 4.035231 2.100421 16 S 4.664090 3.052175 5.853176 4.874952 3.113630 17 O 4.431638 4.318621 5.722074 5.295199 4.153097 18 H 4.860946 1.811511 4.774136 2.460168 1.083476 19 H 4.604557 2.101441 6.014371 4.934684 2.695526 11 12 13 14 15 11 C 0.000000 12 H 2.663618 0.000000 13 H 4.592726 2.491119 0.000000 14 H 1.082612 2.442756 4.761370 0.000000 15 O 2.870796 4.823432 5.870731 3.706933 0.000000 16 S 2.325218 4.091175 5.547977 2.796813 1.452550 17 O 3.032544 3.824481 5.112391 3.174517 2.613572 18 H 3.951840 5.576847 5.923668 5.028592 2.525351 19 H 1.083661 3.705262 5.557913 1.800869 2.774297 16 17 18 19 16 S 0.000000 17 O 1.425890 0.000000 18 H 3.807350 4.804175 0.000000 19 H 2.544243 3.624192 3.721088 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775956 0.151375 -0.768147 2 6 0 -1.932168 1.174941 -0.498827 3 6 0 -0.760635 0.998830 0.353945 4 6 0 -0.489577 -0.334920 0.882439 5 6 0 -1.429117 -1.400545 0.542805 6 6 0 -2.515639 -1.168630 -0.231130 7 1 0 0.889616 2.042919 1.302162 8 1 0 -3.658041 0.282467 -1.391076 9 1 0 -2.104153 2.173084 -0.902631 10 6 0 0.132707 2.021179 0.525934 11 6 0 0.678524 -0.622775 1.546509 12 1 0 -1.218094 -2.392402 0.941431 13 1 0 -3.220864 -1.962900 -0.476354 14 1 0 0.908202 -1.629726 1.871081 15 8 0 1.767789 1.131934 -0.447474 16 16 0 2.062943 -0.281594 -0.290232 17 8 0 1.811896 -1.381693 -1.161965 18 1 0 0.062439 2.947499 -0.031661 19 1 0 1.247504 0.125894 2.085096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6565574 0.8116849 0.6898441 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 341.1081852384 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo ts unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000485 0.000137 0.000465 Ang= 0.08 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) = -0.540709655047E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019377 -0.000053463 -0.000048517 2 6 -0.000033163 0.000021990 -0.000063978 3 6 0.000123768 -0.000096901 0.000066462 4 6 0.000305339 -0.000070676 0.000228149 5 6 -0.000040936 0.000022324 -0.000103374 6 6 0.000061576 0.000074239 0.000008697 7 1 0.000063953 -0.000070898 -0.000094802 8 1 -0.000009739 -0.000001030 0.000023037 9 1 0.000008667 0.000000563 -0.000008262 10 6 -0.000221413 0.000162621 0.000284679 11 6 -0.000299406 0.000053536 -0.000017334 12 1 0.000005722 -0.000004652 0.000006724 13 1 -0.000017750 -0.000006385 0.000020387 14 1 -0.000033523 -0.000053875 -0.000005404 15 8 0.000082332 -0.000369249 -0.000056480 16 16 -0.000050833 0.000328388 -0.000044334 17 8 0.000037977 0.000008675 0.000000310 18 1 -0.000016428 0.000036721 -0.000102594 19 1 0.000014479 0.000018070 -0.000093367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369249 RMS 0.000116050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330462 RMS 0.000075866 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06695 0.00677 0.00778 0.01103 0.01251 Eigenvalues --- 0.01749 0.01964 0.02188 0.02509 0.02551 Eigenvalues --- 0.02819 0.02972 0.03250 0.04095 0.05263 Eigenvalues --- 0.06632 0.07103 0.08004 0.09018 0.09892 Eigenvalues --- 0.10839 0.10955 0.11068 0.11173 0.12016 Eigenvalues --- 0.14656 0.15143 0.15547 0.15664 0.17334 Eigenvalues --- 0.23082 0.24001 0.25695 0.26308 0.26591 Eigenvalues --- 0.26617 0.27252 0.27434 0.27980 0.28121 Eigenvalues --- 0.34277 0.38715 0.43997 0.47668 0.49397 Eigenvalues --- 0.50978 0.58361 0.61627 0.69385 0.85340 Eigenvalues --- 1.23300 Eigenvectors required to have negative eigenvalues: R14 R18 D28 D20 D30 1 0.72444 -0.25987 -0.25044 0.22963 -0.21362 D17 R9 A29 D21 R7 1 0.17558 -0.17455 0.15178 0.14187 -0.13920 RFO step: Lambda0=5.698756542D-07 Lambda=-3.23772488D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209649 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55791 0.00003 0.00000 0.00001 0.00001 2.55792 R2 2.73754 -0.00002 0.00000 -0.00001 -0.00001 2.73752 R3 2.05564 0.00000 0.00000 0.00002 0.00002 2.05566 R4 2.75843 -0.00006 0.00000 -0.00013 -0.00013 2.75830 R5 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R6 2.75904 -0.00002 0.00000 0.00044 0.00044 2.75949 R7 2.58612 0.00014 0.00000 -0.00016 -0.00016 2.58596 R8 2.76032 -0.00006 0.00000 -0.00016 -0.00016 2.76017 R9 2.59678 0.00031 0.00000 0.00031 0.00031 2.59709 R10 2.55867 0.00006 0.00000 0.00006 0.00006 2.55873 R11 2.05903 0.00000 0.00000 0.00001 0.00001 2.05904 R12 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 R13 2.04921 0.00003 0.00000 0.00030 0.00030 2.04951 R14 3.96922 -0.00009 0.00000 0.00298 0.00298 3.97220 R15 2.04747 -0.00001 0.00000 -0.00037 -0.00037 2.04710 R16 2.04584 0.00006 0.00000 0.00013 0.00013 2.04597 R17 2.04782 0.00005 0.00000 0.00005 0.00005 2.04787 R18 2.74492 -0.00033 0.00000 -0.00219 -0.00219 2.74273 R19 2.69454 0.00000 0.00000 -0.00008 -0.00008 2.69446 A1 2.09817 0.00001 0.00000 0.00006 0.00006 2.09823 A2 2.12739 -0.00001 0.00000 -0.00003 -0.00003 2.12736 A3 2.05761 0.00000 0.00000 -0.00003 -0.00003 2.05758 A4 2.12388 -0.00003 0.00000 -0.00023 -0.00023 2.12365 A5 2.11790 0.00001 0.00000 0.00011 0.00011 2.11800 A6 2.04136 0.00002 0.00000 0.00012 0.00012 2.04148 A7 2.06087 0.00003 0.00000 0.00027 0.00027 2.06113 A8 2.10273 0.00013 0.00000 0.00040 0.00040 2.10313 A9 2.11269 -0.00016 0.00000 -0.00041 -0.00041 2.11227 A10 2.05201 0.00003 0.00000 -0.00018 -0.00018 2.05183 A11 2.12246 -0.00018 0.00000 -0.00016 -0.00016 2.12230 A12 2.10169 0.00016 0.00000 0.00056 0.00056 2.10225 A13 2.12245 -0.00004 0.00000 -0.00006 -0.00006 2.12239 A14 2.04256 0.00003 0.00000 0.00012 0.00012 2.04268 A15 2.11817 0.00001 0.00000 -0.00006 -0.00006 2.11812 A16 2.10850 0.00001 0.00000 0.00016 0.00016 2.10866 A17 2.05361 0.00000 0.00000 -0.00004 -0.00004 2.05357 A18 2.12107 -0.00001 0.00000 -0.00012 -0.00012 2.12095 A19 2.16588 -0.00012 0.00000 -0.00183 -0.00183 2.16405 A20 1.70484 -0.00011 0.00000 -0.00052 -0.00052 1.70432 A21 2.13138 0.00010 0.00000 0.00191 0.00191 2.13329 A22 1.36623 0.00001 0.00000 -0.00067 -0.00067 1.36556 A23 1.97851 0.00001 0.00000 -0.00020 -0.00020 1.97831 A24 1.74563 0.00013 0.00000 0.00166 0.00166 1.74729 A25 2.11772 0.00003 0.00000 0.00006 0.00006 2.11777 A26 2.14335 -0.00002 0.00000 -0.00011 -0.00011 2.14324 A27 1.96296 -0.00002 0.00000 0.00006 0.00006 1.96302 A28 2.11765 -0.00001 0.00000 0.00088 0.00088 2.11854 A29 2.27685 -0.00006 0.00000 0.00086 0.00086 2.27771 D1 -0.02335 0.00000 0.00000 -0.00051 -0.00051 -0.02387 D2 3.12932 0.00000 0.00000 -0.00033 -0.00033 3.12899 D3 3.12536 0.00001 0.00000 -0.00025 -0.00025 3.12512 D4 -0.00515 0.00002 0.00000 -0.00006 -0.00006 -0.00521 D5 -0.00208 0.00000 0.00000 0.00071 0.00071 -0.00136 D6 -3.13894 0.00002 0.00000 0.00109 0.00109 -3.13785 D7 3.13267 -0.00002 0.00000 0.00046 0.00046 3.13313 D8 -0.00419 0.00000 0.00000 0.00084 0.00084 -0.00335 D9 0.03513 0.00001 0.00000 -0.00043 -0.00043 0.03470 D10 3.05207 0.00000 0.00000 0.00179 0.00179 3.05386 D11 -3.11708 0.00000 0.00000 -0.00061 -0.00061 -3.11769 D12 -0.10014 0.00000 0.00000 0.00161 0.00161 -0.09852 D13 -0.02187 -0.00001 0.00000 0.00116 0.00116 -0.02070 D14 2.99308 0.00001 0.00000 0.00319 0.00319 2.99626 D15 -3.03806 -0.00002 0.00000 -0.00113 -0.00113 -3.03919 D16 -0.02312 0.00000 0.00000 0.00089 0.00089 -0.02223 D17 2.89246 -0.00006 0.00000 -0.00153 -0.00153 2.89094 D18 -1.97681 -0.00012 0.00000 -0.00273 -0.00273 -1.97954 D19 -0.10981 0.00000 0.00000 -0.00042 -0.00042 -0.11023 D20 -0.37752 -0.00005 0.00000 0.00081 0.00081 -0.37671 D21 1.03639 -0.00011 0.00000 -0.00039 -0.00039 1.03600 D22 2.90339 0.00001 0.00000 0.00192 0.00192 2.90531 D23 -0.00207 0.00001 0.00000 -0.00101 -0.00101 -0.00308 D24 3.14107 -0.00001 0.00000 -0.00119 -0.00119 3.13988 D25 -3.01860 0.00001 0.00000 -0.00295 -0.00295 -3.02155 D26 0.12455 0.00000 0.00000 -0.00314 -0.00314 0.12141 D27 -3.06016 0.00001 0.00000 -0.00012 -0.00012 -3.06029 D28 0.47163 0.00006 0.00000 -0.00014 -0.00014 0.47149 D29 -0.04877 0.00002 0.00000 0.00190 0.00190 -0.04687 D30 -2.80017 0.00007 0.00000 0.00189 0.00189 -2.79827 D31 0.01473 0.00000 0.00000 0.00008 0.00008 0.01481 D32 -3.13178 -0.00002 0.00000 -0.00031 -0.00031 -3.13209 D33 -3.12848 0.00001 0.00000 0.00027 0.00027 -3.12821 D34 0.00820 -0.00001 0.00000 -0.00013 -0.00013 0.00807 D35 -0.69488 0.00002 0.00000 -0.00176 -0.00176 -0.69664 D36 1.45795 -0.00009 0.00000 -0.00356 -0.00356 1.45439 D37 -2.87049 -0.00009 0.00000 -0.00409 -0.00409 -2.87459 D38 1.78082 -0.00007 0.00000 0.00121 0.00121 1.78203 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.009931 0.001800 NO RMS Displacement 0.002096 0.001200 NO Predicted change in Energy=-1.333940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790282 0.364339 0.711145 2 6 0 1.876581 1.307134 0.381759 3 6 0 0.706988 0.989845 -0.431810 4 6 0 0.517419 -0.395519 -0.852744 5 6 0 1.530028 -1.368491 -0.451058 6 6 0 2.609917 -1.007340 0.281601 7 1 0 -1.020236 1.846270 -1.427577 8 1 0 3.670957 0.600117 1.304564 9 1 0 1.987931 2.342501 0.705033 10 6 0 -0.253990 1.935695 -0.665261 11 6 0 -0.637405 -0.807992 -1.473233 12 1 0 1.379256 -2.399913 -0.768333 13 1 0 3.369345 -1.732989 0.573240 14 1 0 -0.804767 -1.849615 -1.716554 15 8 0 -1.815063 1.017944 0.402061 16 16 0 -2.019591 -0.418240 0.356523 17 8 0 -1.687387 -1.431442 1.303152 18 1 0 -0.238825 2.905827 -0.183485 19 1 0 -1.260430 -0.140881 -2.057342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353591 0.000000 3 C 2.457177 1.459629 0.000000 4 C 2.861649 2.504066 1.460258 0.000000 5 C 2.437552 2.823589 2.497901 1.460617 0.000000 6 C 1.448634 2.429939 2.849358 2.457562 1.354024 7 H 4.614142 3.457733 2.169866 2.778567 4.218071 8 H 1.087808 2.138043 3.457166 3.948426 3.397235 9 H 2.134697 1.090362 2.182409 3.476467 3.913782 10 C 3.692052 2.455743 1.368434 2.462677 3.761150 11 C 4.230237 3.772914 2.474706 1.374322 2.461049 12 H 3.438159 3.913086 3.472124 2.183456 1.089599 13 H 2.180164 3.392249 3.938539 3.457707 2.136617 14 H 4.870287 4.643018 3.463885 2.146798 2.698931 15 O 4.661753 3.703010 2.656478 3.002147 4.196727 16 S 4.886007 4.261187 3.168344 2.810563 3.762307 17 O 4.860537 4.588097 3.821748 3.253028 3.665102 18 H 4.054012 2.711137 2.151097 3.452346 4.633598 19 H 4.932346 4.229279 2.791349 2.162555 3.445842 6 7 8 9 10 6 C 0.000000 7 H 4.923656 0.000000 8 H 2.180866 5.569990 0.000000 9 H 3.433307 3.720664 2.495579 0.000000 10 C 4.214257 1.084553 4.590119 2.658836 0.000000 11 C 3.696523 2.682118 5.316100 4.643581 2.885766 12 H 2.134514 4.921609 4.306853 5.003177 4.634178 13 H 1.090115 6.006895 2.463572 4.305263 5.302988 14 H 4.045012 3.713422 5.929625 5.589015 3.967007 15 O 4.867930 2.159966 5.575439 4.038442 2.101997 16 S 4.667440 3.051185 5.858171 4.878871 3.114867 17 O 4.437370 4.318028 5.730540 5.301732 4.155344 18 H 4.862562 1.811361 4.776713 2.462772 1.083279 19 H 4.604453 2.098349 6.014156 4.934547 2.694992 11 12 13 14 15 11 C 0.000000 12 H 2.664210 0.000000 13 H 4.593225 2.490996 0.000000 14 H 1.082679 2.443748 4.762349 0.000000 15 O 2.870130 4.822369 5.871544 3.705688 0.000000 16 S 2.326016 4.092002 5.551230 2.796834 1.451389 17 O 3.033061 3.825347 5.118031 3.173721 2.612998 18 H 3.951553 5.577733 5.925381 5.028401 2.528140 19 H 1.083688 3.705766 5.557840 1.800982 2.774736 16 17 18 19 16 S 0.000000 17 O 1.425848 0.000000 18 H 3.809482 4.808360 0.000000 19 H 2.545584 3.625018 3.719872 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778545 0.149851 -0.767046 2 6 0 -1.935077 1.173958 -0.498767 3 6 0 -0.762296 0.998184 0.352235 4 6 0 -0.489745 -0.335562 0.880621 5 6 0 -1.428575 -1.401786 0.541258 6 6 0 -2.516236 -1.170245 -0.231247 7 1 0 0.886226 2.041264 1.302328 8 1 0 -3.661767 0.280538 -1.388468 9 1 0 -2.108356 2.172124 -0.901917 10 6 0 0.129902 2.021245 0.525264 11 6 0 0.678115 -0.621621 1.546228 12 1 0 -1.216115 -2.393838 0.938650 13 1 0 -3.220775 -1.965124 -0.476485 14 1 0 0.909157 -1.628302 1.870893 15 8 0 1.767344 1.132110 -0.447677 16 16 0 2.065065 -0.279576 -0.289454 17 8 0 1.817717 -1.381428 -1.159962 18 1 0 0.059791 2.948971 -0.029625 19 1 0 1.245045 0.127991 2.085721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577087 0.8107030 0.6889451 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 341.0679458320 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo ts unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000158 -0.000440 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) = -0.540794263162E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006308 -0.000006032 -0.000015518 2 6 -0.000005717 -0.000030159 0.000005112 3 6 0.000042364 0.000007560 -0.000019769 4 6 0.000062027 -0.000043241 0.000005685 5 6 -0.000036828 -0.000009941 0.000002771 6 6 0.000014769 0.000011704 -0.000005061 7 1 -0.000006368 -0.000011202 -0.000002811 8 1 -0.000008444 -0.000002461 0.000017408 9 1 0.000003268 0.000002341 -0.000008729 10 6 -0.000117225 0.000063220 0.000000523 11 6 0.000038242 0.000022768 0.000048968 12 1 0.000004513 0.000000414 -0.000005869 13 1 -0.000003367 -0.000000807 0.000002356 14 1 -0.000009225 -0.000008468 0.000002849 15 8 0.000060863 0.000378154 0.000016851 16 16 -0.000096157 -0.000390338 -0.000015015 17 8 0.000019074 0.000008397 -0.000023134 18 1 0.000039487 -0.000000095 -0.000001255 19 1 -0.000007584 0.000008184 -0.000005362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390338 RMS 0.000077870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389999 RMS 0.000047982 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05621 0.00245 0.00903 0.01091 0.01264 Eigenvalues --- 0.01669 0.01959 0.02178 0.02540 0.02561 Eigenvalues --- 0.02820 0.02955 0.03196 0.04058 0.05315 Eigenvalues --- 0.06689 0.07355 0.07995 0.09135 0.09888 Eigenvalues --- 0.10841 0.10955 0.11069 0.11173 0.12017 Eigenvalues --- 0.14615 0.15163 0.15561 0.15720 0.17366 Eigenvalues --- 0.23069 0.24867 0.25695 0.26308 0.26591 Eigenvalues --- 0.26640 0.27323 0.27448 0.28101 0.28129 Eigenvalues --- 0.34270 0.39489 0.44034 0.47701 0.49401 Eigenvalues --- 0.50985 0.58368 0.61833 0.69410 0.85385 Eigenvalues --- 1.23454 Eigenvectors required to have negative eigenvalues: R14 D28 D20 D30 R18 1 0.72777 -0.25101 0.24484 -0.22965 -0.22156 D17 R9 D21 A29 R7 1 0.20936 -0.16461 0.14188 0.13795 -0.12642 RFO step: Lambda0=1.946190195D-07 Lambda=-9.43303630D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168656 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55792 0.00001 0.00000 0.00000 0.00000 2.55791 R2 2.73752 -0.00001 0.00000 -0.00002 -0.00002 2.73750 R3 2.05566 0.00000 0.00000 0.00003 0.00003 2.05569 R4 2.75830 0.00000 0.00000 -0.00001 -0.00001 2.75829 R5 2.06049 0.00000 0.00000 0.00002 0.00002 2.06051 R6 2.75949 0.00001 0.00000 0.00027 0.00027 2.75976 R7 2.58596 0.00011 0.00000 0.00002 0.00002 2.58598 R8 2.76017 -0.00002 0.00000 -0.00010 -0.00010 2.76007 R9 2.59709 -0.00005 0.00000 -0.00014 -0.00014 2.59695 R10 2.55873 0.00000 0.00000 0.00002 0.00002 2.55875 R11 2.05904 0.00000 0.00000 0.00002 0.00002 2.05906 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04951 0.00001 0.00000 0.00000 0.00000 2.04950 R14 3.97220 0.00000 0.00000 0.00285 0.00285 3.97505 R15 2.04710 0.00000 0.00000 -0.00010 -0.00010 2.04701 R16 2.04597 0.00001 0.00000 0.00010 0.00010 2.04606 R17 2.04787 0.00001 0.00000 0.00010 0.00010 2.04798 R18 2.74273 0.00039 0.00000 0.00149 0.00149 2.74422 R19 2.69446 -0.00002 0.00000 0.00003 0.00003 2.69450 A1 2.09823 0.00001 0.00000 0.00006 0.00006 2.09828 A2 2.12736 0.00000 0.00000 -0.00005 -0.00005 2.12731 A3 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A4 2.12365 0.00002 0.00000 0.00011 0.00011 2.12376 A5 2.11800 -0.00001 0.00000 -0.00003 -0.00003 2.11797 A6 2.04148 -0.00001 0.00000 -0.00008 -0.00008 2.04140 A7 2.06113 -0.00005 0.00000 -0.00026 -0.00026 2.06087 A8 2.10313 0.00000 0.00000 0.00029 0.00029 2.10342 A9 2.11227 0.00005 0.00000 0.00005 0.00005 2.11232 A10 2.05183 0.00005 0.00000 0.00019 0.00019 2.05202 A11 2.12230 -0.00005 0.00000 -0.00005 -0.00005 2.12224 A12 2.10225 0.00000 0.00000 -0.00002 -0.00002 2.10223 A13 2.12239 -0.00001 0.00000 -0.00005 -0.00005 2.12234 A14 2.04268 0.00001 0.00000 0.00007 0.00007 2.04275 A15 2.11812 0.00001 0.00000 -0.00002 -0.00002 2.11809 A16 2.10866 -0.00001 0.00000 -0.00004 -0.00004 2.10861 A17 2.05357 0.00001 0.00000 0.00003 0.00003 2.05360 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.16405 0.00003 0.00000 -0.00015 -0.00015 2.16390 A20 1.70432 0.00001 0.00000 -0.00054 -0.00054 1.70378 A21 2.13329 -0.00005 0.00000 -0.00008 -0.00008 2.13321 A22 1.36556 -0.00003 0.00000 -0.00081 -0.00081 1.36475 A23 1.97831 0.00002 0.00000 0.00029 0.00029 1.97860 A24 1.74729 0.00004 0.00000 0.00094 0.00094 1.74824 A25 2.11777 0.00001 0.00000 0.00014 0.00014 2.11792 A26 2.14324 0.00000 0.00000 -0.00006 -0.00006 2.14318 A27 1.96302 0.00000 0.00000 0.00003 0.00003 1.96305 A28 2.11854 -0.00004 0.00000 -0.00066 -0.00066 2.11787 A29 2.27771 0.00000 0.00000 -0.00058 -0.00058 2.27713 D1 -0.02387 0.00000 0.00000 -0.00058 -0.00058 -0.02445 D2 3.12899 0.00000 0.00000 -0.00050 -0.00050 3.12849 D3 3.12512 0.00001 0.00000 -0.00007 -0.00007 3.12504 D4 -0.00521 0.00001 0.00000 0.00001 0.00001 -0.00521 D5 -0.00136 -0.00001 0.00000 0.00059 0.00059 -0.00078 D6 -3.13785 0.00000 0.00000 0.00116 0.00116 -3.13669 D7 3.13313 -0.00001 0.00000 0.00010 0.00010 3.13323 D8 -0.00335 0.00000 0.00000 0.00067 0.00067 -0.00268 D9 0.03470 0.00000 0.00000 -0.00040 -0.00040 0.03430 D10 3.05386 -0.00001 0.00000 0.00039 0.00039 3.05425 D11 -3.11769 0.00000 0.00000 -0.00048 -0.00048 -3.11816 D12 -0.09852 -0.00001 0.00000 0.00031 0.00031 -0.09822 D13 -0.02070 0.00000 0.00000 0.00134 0.00134 -0.01937 D14 2.99626 -0.00002 0.00000 0.00237 0.00237 2.99863 D15 -3.03919 0.00001 0.00000 0.00053 0.00053 -3.03867 D16 -0.02223 -0.00001 0.00000 0.00156 0.00156 -0.02067 D17 2.89094 0.00000 0.00000 0.00028 0.00028 2.89121 D18 -1.97954 -0.00003 0.00000 -0.00106 -0.00106 -1.98061 D19 -0.11023 0.00001 0.00000 -0.00031 -0.00031 -0.11053 D20 -0.37671 -0.00002 0.00000 0.00107 0.00107 -0.37565 D21 1.03600 -0.00004 0.00000 -0.00027 -0.00027 1.03572 D22 2.90531 0.00000 0.00000 0.00048 0.00048 2.90579 D23 -0.00308 0.00000 0.00000 -0.00137 -0.00137 -0.00445 D24 3.13988 0.00000 0.00000 -0.00157 -0.00157 3.13831 D25 -3.02155 0.00002 0.00000 -0.00238 -0.00238 -3.02394 D26 0.12141 0.00002 0.00000 -0.00259 -0.00259 0.11882 D27 -3.06029 0.00001 0.00000 -0.00076 -0.00076 -3.06105 D28 0.47149 0.00000 0.00000 -0.00115 -0.00115 0.47034 D29 -0.04687 0.00000 0.00000 0.00031 0.00031 -0.04656 D30 -2.79827 -0.00001 0.00000 -0.00008 -0.00008 -2.79836 D31 0.01481 0.00000 0.00000 0.00042 0.00042 0.01523 D32 -3.13209 0.00000 0.00000 -0.00018 -0.00018 -3.13227 D33 -3.12821 0.00001 0.00000 0.00063 0.00063 -3.12758 D34 0.00807 0.00000 0.00000 0.00003 0.00003 0.00810 D35 -0.69664 -0.00006 0.00000 -0.00254 -0.00254 -0.69918 D36 1.45439 -0.00003 0.00000 -0.00263 -0.00263 1.45176 D37 -2.87459 -0.00002 0.00000 -0.00256 -0.00256 -2.87715 D38 1.78203 -0.00005 0.00000 0.00190 0.00190 1.78394 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.005854 0.001800 NO RMS Displacement 0.001687 0.001200 NO Predicted change in Energy=-3.743432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.791260 0.364793 0.710022 2 6 0 1.877413 1.307590 0.381048 3 6 0 0.706967 0.990277 -0.431272 4 6 0 0.517208 -0.395351 -0.851751 5 6 0 1.529329 -1.368537 -0.449547 6 6 0 2.609968 -1.007208 0.281937 7 1 0 -1.020929 1.846003 -1.426302 8 1 0 3.672559 0.600763 1.302465 9 1 0 1.989306 2.343105 0.703693 10 6 0 -0.253978 1.936159 -0.664784 11 6 0 -0.637014 -0.807481 -1.473427 12 1 0 1.377544 -2.400306 -0.765235 13 1 0 3.369000 -1.733040 0.574136 14 1 0 -0.804493 -1.849050 -1.717127 15 8 0 -1.815479 1.017097 0.403756 16 16 0 -2.020721 -0.419682 0.355131 17 8 0 -1.689147 -1.434412 1.300368 18 1 0 -0.238292 2.906533 -0.183627 19 1 0 -1.259490 -0.140003 -2.057802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353589 0.000000 3 C 2.457247 1.459622 0.000000 4 C 2.861514 2.503988 1.460402 0.000000 5 C 2.437520 2.823598 2.498123 1.460564 0.000000 6 C 1.448624 2.429969 2.849566 2.457490 1.354034 7 H 4.614179 3.457859 2.169786 2.778424 4.217953 8 H 1.087822 2.138027 3.457210 3.948306 3.397222 9 H 2.134687 1.090373 2.182358 3.476438 3.913800 10 C 3.692256 2.455951 1.368442 2.462848 3.761320 11 C 4.230217 3.772923 2.474733 1.374249 2.460926 12 H 3.438132 3.913097 3.472357 2.183463 1.089608 13 H 2.180172 3.392276 3.938746 3.457641 2.136628 14 H 4.870482 4.643203 3.464060 2.146861 2.698959 15 O 4.662761 3.704369 2.657202 3.002122 4.196083 16 S 4.888406 4.263753 3.169652 2.810381 3.761740 17 O 4.864124 4.591740 3.823488 3.252579 3.664033 18 H 4.054286 2.711399 2.151018 3.452478 4.633726 19 H 4.931961 4.228910 2.791072 2.162502 3.445764 6 7 8 9 10 6 C 0.000000 7 H 4.923647 0.000000 8 H 2.180859 5.570064 0.000000 9 H 3.433322 3.720955 2.495521 0.000000 10 C 4.214484 1.084551 4.590321 2.659072 0.000000 11 C 3.696496 2.681527 5.316121 4.643663 2.885859 12 H 2.134517 4.921465 4.306842 5.003195 4.634316 13 H 1.090111 6.006893 2.463583 4.305264 5.303198 14 H 4.045182 3.712794 5.929883 5.589262 3.967153 15 O 4.867979 2.160441 5.576698 4.040377 2.103506 16 S 4.668385 3.050641 5.861073 4.882091 3.116343 17 O 4.438704 4.317681 5.734966 5.306287 4.157197 18 H 4.862787 1.811487 4.777007 2.463124 1.083229 19 H 4.604250 2.097599 6.013753 4.934203 2.694810 11 12 13 14 15 11 C 0.000000 12 H 2.664033 0.000000 13 H 4.593181 2.490995 0.000000 14 H 1.082730 2.443617 4.762498 0.000000 15 O 2.870833 4.820848 5.871209 3.706081 0.000000 16 S 2.325652 4.089780 5.551753 2.795811 1.452178 17 O 3.032155 3.821552 5.118735 3.171721 2.613383 18 H 3.951767 5.577789 5.925571 5.028695 2.530317 19 H 1.083742 3.705893 5.557677 1.801089 2.776197 16 17 18 19 16 S 0.000000 17 O 1.425865 0.000000 18 H 3.811957 4.811551 0.000000 19 H 2.545572 3.624555 3.719779 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780197 0.148041 -0.765605 2 6 0 -1.937472 1.172932 -0.497995 3 6 0 -0.763458 0.998250 0.351519 4 6 0 -0.489326 -0.335490 0.879500 5 6 0 -1.426726 -1.402832 0.539927 6 6 0 -2.515559 -1.172144 -0.231198 7 1 0 0.885035 2.042226 1.300497 8 1 0 -3.664334 0.278083 -1.385886 9 1 0 -2.112337 2.171068 -0.900563 10 6 0 0.127787 2.022189 0.524337 11 6 0 0.678307 -0.620024 1.546009 12 1 0 -1.212187 -2.395056 0.935793 13 1 0 -3.218994 -1.967894 -0.476763 14 1 0 0.910469 -1.626377 1.871063 15 8 0 1.766374 1.133153 -0.450027 16 16 0 2.066146 -0.278553 -0.288646 17 8 0 1.820334 -1.382065 -1.157513 18 1 0 0.056136 2.950066 -0.030006 19 1 0 1.244082 0.130500 2.085554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580013 0.8104571 0.6884575 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 341.0448401588 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo ts unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000235 0.000006 -0.000385 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) = -0.540785812882E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007055 0.000013651 0.000010930 2 6 -0.000002494 0.000002196 0.000022012 3 6 -0.000002280 -0.000021038 -0.000069174 4 6 0.000080742 0.000048206 -0.000055174 5 6 -0.000004312 -0.000017115 0.000046668 6 6 -0.000019830 -0.000008617 0.000009525 7 1 -0.000016335 0.000004294 0.000021650 8 1 -0.000006650 -0.000001522 0.000008066 9 1 0.000006166 0.000002168 -0.000007530 10 6 -0.000013778 -0.000060074 0.000026888 11 6 -0.000051169 -0.000000586 0.000032975 12 1 0.000009548 0.000004842 -0.000019790 13 1 0.000008239 0.000001910 -0.000012643 14 1 0.000005327 0.000010086 -0.000003401 15 8 -0.000034647 -0.000300913 -0.000043977 16 16 0.000000362 0.000314249 0.000029648 17 8 0.000020299 0.000002147 0.000001423 18 1 0.000021386 0.000011701 0.000006196 19 1 0.000006480 -0.000005586 -0.000004292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314249 RMS 0.000062905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317000 RMS 0.000038728 Search for a saddle point. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06596 0.00390 0.00924 0.01106 0.01286 Eigenvalues --- 0.01732 0.02020 0.02193 0.02542 0.02612 Eigenvalues --- 0.02823 0.02966 0.03219 0.04008 0.05308 Eigenvalues --- 0.06764 0.07387 0.08022 0.09160 0.09890 Eigenvalues --- 0.10852 0.10956 0.11073 0.11174 0.12017 Eigenvalues --- 0.14576 0.15164 0.15562 0.15741 0.17417 Eigenvalues --- 0.23194 0.25388 0.25700 0.26309 0.26593 Eigenvalues --- 0.26653 0.27375 0.27468 0.28118 0.28267 Eigenvalues --- 0.34257 0.39945 0.44067 0.47729 0.49402 Eigenvalues --- 0.51009 0.58368 0.61841 0.69421 0.85427 Eigenvalues --- 1.23482 Eigenvectors required to have negative eigenvalues: R14 D28 R18 D20 D30 1 0.72840 -0.25911 -0.25022 0.24312 -0.22597 D17 R9 D21 A29 R7 1 0.19171 -0.15909 0.13719 0.12970 -0.12682 RFO step: Lambda0=9.112198698D-08 Lambda=-7.81123014D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166057 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55791 -0.00001 0.00000 -0.00002 -0.00002 2.55789 R2 2.73750 0.00001 0.00000 0.00003 0.00003 2.73753 R3 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R4 2.75829 0.00001 0.00000 0.00006 0.00006 2.75835 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.75976 -0.00004 0.00000 -0.00009 -0.00009 2.75967 R7 2.58598 -0.00001 0.00000 0.00000 0.00000 2.58598 R8 2.76007 0.00001 0.00000 0.00006 0.00006 2.76012 R9 2.59695 0.00002 0.00000 0.00005 0.00005 2.59701 R10 2.55875 -0.00001 0.00000 -0.00002 -0.00002 2.55873 R11 2.05906 0.00000 0.00000 -0.00002 -0.00002 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04950 0.00000 0.00000 -0.00003 -0.00003 2.04947 R14 3.97505 0.00000 0.00000 -0.00109 -0.00109 3.97396 R15 2.04701 0.00001 0.00000 0.00006 0.00006 2.04707 R16 2.04606 -0.00001 0.00000 -0.00004 -0.00004 2.04602 R17 2.04798 0.00000 0.00000 -0.00004 -0.00004 2.04794 R18 2.74422 -0.00032 0.00000 -0.00061 -0.00061 2.74361 R19 2.69450 0.00000 0.00000 -0.00002 -0.00002 2.69448 A1 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A2 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05756 A4 2.12376 0.00000 0.00000 0.00002 0.00002 2.12378 A5 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A6 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 A7 2.06087 0.00000 0.00000 -0.00002 -0.00002 2.06085 A8 2.10342 -0.00004 0.00000 -0.00022 -0.00022 2.10321 A9 2.11232 0.00004 0.00000 0.00013 0.00013 2.11245 A10 2.05202 0.00001 0.00000 0.00002 0.00002 2.05204 A11 2.12224 -0.00002 0.00000 -0.00010 -0.00010 2.12214 A12 2.10223 0.00001 0.00000 -0.00002 -0.00002 2.10220 A13 2.12234 -0.00001 0.00000 -0.00001 -0.00001 2.12234 A14 2.04275 0.00000 0.00000 -0.00004 -0.00004 2.04271 A15 2.11809 0.00000 0.00000 0.00005 0.00005 2.11814 A16 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A17 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00001 0.00001 2.12097 A19 2.16390 0.00003 0.00000 0.00024 0.00024 2.16414 A20 1.70378 0.00008 0.00000 0.00034 0.00034 1.70412 A21 2.13321 -0.00003 0.00000 -0.00018 -0.00018 2.13303 A22 1.36475 -0.00003 0.00000 0.00013 0.00013 1.36489 A23 1.97860 0.00000 0.00000 -0.00004 -0.00004 1.97856 A24 1.74824 -0.00003 0.00000 -0.00057 -0.00057 1.74766 A25 2.11792 0.00000 0.00000 -0.00007 -0.00007 2.11785 A26 2.14318 0.00000 0.00000 0.00005 0.00005 2.14323 A27 1.96305 0.00000 0.00000 -0.00004 -0.00004 1.96301 A28 2.11787 0.00006 0.00000 0.00015 0.00015 2.11802 A29 2.27713 -0.00003 0.00000 0.00014 0.00014 2.27727 D1 -0.02445 0.00001 0.00000 0.00091 0.00091 -0.02354 D2 3.12849 0.00000 0.00000 0.00082 0.00082 3.12931 D3 3.12504 0.00001 0.00000 0.00071 0.00071 3.12575 D4 -0.00521 0.00000 0.00000 0.00063 0.00063 -0.00458 D5 -0.00078 0.00000 0.00000 -0.00080 -0.00080 -0.00157 D6 -3.13669 -0.00001 0.00000 -0.00121 -0.00121 -3.13790 D7 3.13323 0.00000 0.00000 -0.00061 -0.00061 3.13262 D8 -0.00268 -0.00001 0.00000 -0.00102 -0.00102 -0.00370 D9 0.03430 -0.00001 0.00000 0.00023 0.00023 0.03453 D10 3.05425 -0.00001 0.00000 -0.00074 -0.00074 3.05350 D11 -3.11816 0.00000 0.00000 0.00031 0.00031 -3.11786 D12 -0.09822 -0.00001 0.00000 -0.00066 -0.00066 -0.09888 D13 -0.01937 0.00000 0.00000 -0.00143 -0.00143 -0.02080 D14 2.99863 -0.00001 0.00000 -0.00244 -0.00244 2.99619 D15 -3.03867 0.00002 0.00000 -0.00043 -0.00043 -3.03910 D16 -0.02067 0.00000 0.00000 -0.00144 -0.00144 -0.02211 D17 2.89121 0.00001 0.00000 0.00098 0.00098 2.89219 D18 -1.98061 0.00003 0.00000 0.00137 0.00137 -1.97924 D19 -0.11053 0.00003 0.00000 0.00085 0.00085 -0.10969 D20 -0.37565 0.00000 0.00000 -0.00003 -0.00003 -0.37568 D21 1.03572 0.00002 0.00000 0.00036 0.00036 1.03608 D22 2.90579 0.00002 0.00000 -0.00017 -0.00017 2.90563 D23 -0.00445 0.00000 0.00000 0.00158 0.00158 -0.00287 D24 3.13831 0.00001 0.00000 0.00182 0.00182 3.14013 D25 -3.02394 0.00002 0.00000 0.00258 0.00258 -3.02135 D26 0.11882 0.00003 0.00000 0.00282 0.00282 0.12165 D27 -3.06105 0.00000 0.00000 0.00069 0.00069 -3.06036 D28 0.47034 0.00002 0.00000 0.00088 0.00088 0.47122 D29 -0.04656 -0.00001 0.00000 -0.00034 -0.00034 -0.04690 D30 -2.79836 0.00000 0.00000 -0.00015 -0.00015 -2.79850 D31 0.01523 0.00000 0.00000 -0.00049 -0.00049 0.01474 D32 -3.13227 0.00001 0.00000 -0.00006 -0.00006 -3.13233 D33 -3.12758 -0.00001 0.00000 -0.00074 -0.00074 -3.12832 D34 0.00810 0.00000 0.00000 -0.00031 -0.00031 0.00780 D35 -0.69918 -0.00001 0.00000 0.00212 0.00212 -0.69706 D36 1.45176 0.00001 0.00000 0.00231 0.00231 1.45407 D37 -2.87715 0.00001 0.00000 0.00237 0.00237 -2.87478 D38 1.78394 -0.00004 0.00000 -0.00189 -0.00189 1.78205 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006074 0.001800 NO RMS Displacement 0.001661 0.001200 NO Predicted change in Energy=-3.450011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790111 0.364290 0.711231 2 6 0 1.876658 1.307181 0.381487 3 6 0 0.707018 0.990093 -0.432141 4 6 0 0.517498 -0.395455 -0.852832 5 6 0 1.529970 -1.368509 -0.451086 6 6 0 2.609774 -1.007408 0.281722 7 1 0 -1.020828 1.846245 -1.427149 8 1 0 3.670464 0.599959 1.305190 9 1 0 1.988229 2.342609 0.704525 10 6 0 -0.253903 1.936012 -0.665584 11 6 0 -0.637332 -0.807876 -1.473248 12 1 0 1.379207 -2.399905 -0.768450 13 1 0 3.369041 -1.733111 0.573631 14 1 0 -0.804854 -1.849515 -1.716525 15 8 0 -1.815324 1.017881 0.402743 16 16 0 -2.019577 -0.418793 0.356537 17 8 0 -1.686517 -1.431969 1.302904 18 1 0 -0.238200 2.906215 -0.184008 19 1 0 -1.260425 -0.140696 -2.057264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353577 0.000000 3 C 2.457276 1.459655 0.000000 4 C 2.861517 2.503963 1.460357 0.000000 5 C 2.437525 2.823594 2.498121 1.460594 0.000000 6 C 1.448639 2.429965 2.849577 2.457502 1.354022 7 H 4.614339 3.457916 2.169906 2.778760 4.218283 8 H 1.087818 2.138020 3.457244 3.948304 3.397217 9 H 2.134668 1.090373 2.182386 3.476407 3.913800 10 C 3.692148 2.455825 1.368441 2.462897 3.761392 11 C 4.230046 3.772751 2.474647 1.374278 2.460960 12 H 3.438150 3.913093 3.472323 2.183457 1.089600 13 H 2.180180 3.392270 3.938754 3.457661 2.136624 14 H 4.870185 4.642939 3.463924 2.146828 2.698908 15 O 4.661800 3.703360 2.657068 3.002673 4.197007 16 S 4.885911 4.261485 3.168800 2.810670 3.762113 17 O 4.859714 4.587827 3.821750 3.252574 3.664191 18 H 4.053826 2.710963 2.150937 3.452452 4.633683 19 H 4.932182 4.229083 2.791154 2.162537 3.445815 6 7 8 9 10 6 C 0.000000 7 H 4.923905 0.000000 8 H 2.180867 5.570201 0.000000 9 H 3.433321 3.720865 2.495505 0.000000 10 C 4.214470 1.084534 4.590169 2.658886 0.000000 11 C 3.696407 2.682081 5.315903 4.643471 2.885873 12 H 2.134526 4.921773 4.306858 5.003199 4.634416 13 H 1.090111 6.007151 2.463584 4.305260 5.303192 14 H 4.044974 3.713358 5.929515 5.588980 3.967145 15 O 4.868052 2.160073 5.575208 4.038934 2.102931 16 S 4.667220 3.051136 5.857846 4.879441 3.115677 17 O 4.436347 4.317756 5.729396 5.301815 4.155794 18 H 4.862540 1.811475 4.776420 2.462545 1.083261 19 H 4.604398 2.098186 6.014012 4.934373 2.694917 11 12 13 14 15 11 C 0.000000 12 H 2.664156 0.000000 13 H 4.593125 2.491030 0.000000 14 H 1.082709 2.443747 4.762327 0.000000 15 O 2.870609 4.822653 5.871525 3.705982 0.000000 16 S 2.325962 4.091715 5.550834 2.796444 1.451857 17 O 3.032705 3.824405 5.116756 3.173110 2.613168 18 H 3.951698 5.577857 5.925331 5.028585 2.529308 19 H 1.083721 3.705770 5.557819 1.801031 2.775220 16 17 18 19 16 S 0.000000 17 O 1.425856 0.000000 18 H 3.810665 4.809196 0.000000 19 H 2.545601 3.624869 3.719905 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778347 0.149419 -0.767169 2 6 0 -1.935265 1.173788 -0.498746 3 6 0 -0.762429 0.998534 0.352332 4 6 0 -0.489743 -0.335280 0.880751 5 6 0 -1.428299 -1.401763 0.541545 6 6 0 -2.515898 -1.170564 -0.231147 7 1 0 0.886618 2.041716 1.301493 8 1 0 -3.661248 0.279746 -1.389142 9 1 0 -2.108897 2.171917 -0.901863 10 6 0 0.129581 2.021804 0.525147 11 6 0 0.678156 -0.621018 1.546335 12 1 0 -1.215729 -2.393680 0.939216 13 1 0 -3.220171 -1.965642 -0.476492 14 1 0 0.909485 -1.627615 1.871155 15 8 0 1.767522 1.132251 -0.448591 16 16 0 2.065165 -0.279823 -0.289392 17 8 0 1.817091 -1.381886 -1.159438 18 1 0 0.058809 2.949462 -0.029736 19 1 0 1.245059 0.128837 2.085584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573651 0.8107621 0.6889376 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 341.0612602372 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo ts unfreez.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 -0.000021 0.000364 Ang= -0.04 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) = -0.540820587361E-02 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000467 -0.000004444 0.000003290 2 6 -0.000003828 0.000004565 -0.000005711 3 6 0.000015279 -0.000012244 -0.000024822 4 6 0.000018492 0.000010277 -0.000004270 5 6 -0.000008472 -0.000000416 0.000009434 6 6 -0.000001253 0.000002863 0.000002580 7 1 0.000001732 -0.000001212 -0.000005680 8 1 -0.000001418 -0.000000005 0.000001570 9 1 0.000000926 0.000000414 -0.000001151 10 6 -0.000033070 -0.000019876 0.000032313 11 6 0.000005897 0.000009618 0.000016409 12 1 0.000001467 0.000000645 -0.000002316 13 1 0.000001705 0.000000310 -0.000002841 14 1 -0.000001146 0.000003388 -0.000000293 15 8 0.000008896 -0.000039619 -0.000007326 16 16 -0.000039490 0.000030397 0.000002747 17 8 0.000016105 0.000002460 -0.000007138 18 1 0.000018170 0.000012360 -0.000006633 19 1 -0.000000459 0.000000521 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039619 RMS 0.000013101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035282 RMS 0.000010455 Search for a saddle point. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05513 0.00504 0.00830 0.01085 0.01251 Eigenvalues --- 0.01688 0.01978 0.02192 0.02503 0.02663 Eigenvalues --- 0.02828 0.02926 0.03143 0.03817 0.05262 Eigenvalues --- 0.06812 0.07445 0.07986 0.08948 0.09886 Eigenvalues --- 0.10881 0.10956 0.11074 0.11175 0.12011 Eigenvalues --- 0.14520 0.15180 0.15570 0.15777 0.17460 Eigenvalues --- 0.23077 0.25686 0.25966 0.26311 0.26595 Eigenvalues --- 0.26721 0.27420 0.27491 0.28119 0.28615 Eigenvalues --- 0.34177 0.40769 0.44073 0.47783 0.49394 Eigenvalues --- 0.51067 0.58366 0.61785 0.69434 0.85499 Eigenvalues --- 1.23435 Eigenvectors required to have negative eigenvalues: R14 D28 D20 D30 R18 1 0.73743 -0.26820 0.23965 -0.23840 -0.22271 D17 R9 D21 R7 A29 1 0.19728 -0.15862 0.12578 -0.12238 0.11715 RFO step: Lambda0=3.584240058D-10 Lambda=-6.29367338D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033773 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00002 0.00002 2.55791 R2 2.73753 0.00000 0.00000 -0.00002 -0.00002 2.73751 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 -0.00003 -0.00003 2.75832 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.75967 -0.00003 0.00000 -0.00007 -0.00007 2.75960 R7 2.58598 0.00001 0.00000 0.00005 0.00005 2.58602 R8 2.76012 0.00000 0.00000 -0.00003 -0.00003 2.76009 R9 2.59701 -0.00001 0.00000 0.00005 0.00005 2.59706 R10 2.55873 0.00000 0.00000 0.00002 0.00002 2.55875 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04947 0.00000 0.00000 0.00002 0.00002 2.04949 R14 3.97396 0.00001 0.00000 -0.00022 -0.00022 3.97375 R15 2.04707 0.00001 0.00000 0.00004 0.00004 2.04710 R16 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R17 2.04794 0.00000 0.00000 0.00001 0.00001 2.04795 R18 2.74361 -0.00003 0.00000 -0.00007 -0.00007 2.74354 R19 2.69448 0.00000 0.00000 0.00004 0.00004 2.69452 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 -0.00001 -0.00001 2.12731 A3 2.05756 0.00000 0.00000 0.00001 0.00001 2.05758 A4 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A6 2.04140 0.00000 0.00000 0.00002 0.00002 2.04142 A7 2.06085 0.00000 0.00000 0.00001 0.00001 2.06087 A8 2.10321 -0.00001 0.00000 0.00003 0.00003 2.10324 A9 2.11245 0.00001 0.00000 -0.00007 -0.00007 2.11238 A10 2.05204 0.00001 0.00000 0.00003 0.00003 2.05207 A11 2.12214 -0.00002 0.00000 -0.00008 -0.00008 2.12206 A12 2.10220 0.00001 0.00000 0.00003 0.00003 2.10223 A13 2.12234 0.00000 0.00000 -0.00003 -0.00003 2.12231 A14 2.04271 0.00000 0.00000 0.00002 0.00002 2.04272 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10861 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00001 0.00001 2.05360 A18 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A19 2.16414 0.00001 0.00000 0.00000 0.00000 2.16414 A20 1.70412 0.00003 0.00000 0.00000 0.00000 1.70411 A21 2.13303 -0.00002 0.00000 -0.00010 -0.00010 2.13293 A22 1.36489 -0.00002 0.00000 0.00000 0.00000 1.36488 A23 1.97856 0.00001 0.00000 0.00004 0.00004 1.97860 A24 1.74766 0.00001 0.00000 0.00047 0.00047 1.74814 A25 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A26 2.14323 0.00000 0.00000 -0.00006 -0.00006 2.14317 A27 1.96301 0.00000 0.00000 -0.00003 -0.00003 1.96298 A28 2.11802 0.00002 0.00000 0.00004 0.00004 2.11806 A29 2.27727 -0.00001 0.00000 -0.00015 -0.00015 2.27712 D1 -0.02354 0.00000 0.00000 0.00016 0.00016 -0.02338 D2 3.12931 0.00000 0.00000 0.00017 0.00017 3.12948 D3 3.12575 0.00000 0.00000 0.00028 0.00028 3.12603 D4 -0.00458 0.00000 0.00000 0.00029 0.00029 -0.00429 D5 -0.00157 0.00000 0.00000 -0.00004 -0.00004 -0.00161 D6 -3.13790 0.00000 0.00000 -0.00003 -0.00003 -3.13793 D7 3.13262 0.00000 0.00000 -0.00015 -0.00015 3.13247 D8 -0.00370 0.00000 0.00000 -0.00014 -0.00014 -0.00385 D9 0.03453 0.00000 0.00000 -0.00032 -0.00032 0.03420 D10 3.05350 0.00000 0.00000 -0.00052 -0.00052 3.05298 D11 -3.11786 0.00000 0.00000 -0.00033 -0.00033 -3.11819 D12 -0.09888 0.00000 0.00000 -0.00053 -0.00053 -0.09941 D13 -0.02080 0.00000 0.00000 0.00035 0.00035 -0.02045 D14 2.99619 0.00000 0.00000 0.00015 0.00015 2.99634 D15 -3.03910 0.00001 0.00000 0.00054 0.00054 -3.03856 D16 -0.02211 0.00000 0.00000 0.00034 0.00034 -0.02176 D17 2.89219 -0.00001 0.00000 0.00010 0.00010 2.89229 D18 -1.97924 -0.00001 0.00000 0.00009 0.00009 -1.97914 D19 -0.10969 0.00001 0.00000 0.00063 0.00063 -0.10906 D20 -0.37568 -0.00001 0.00000 -0.00010 -0.00010 -0.37578 D21 1.03608 -0.00002 0.00000 -0.00011 -0.00011 1.03597 D22 2.90563 0.00001 0.00000 0.00043 0.00043 2.90606 D23 -0.00287 0.00000 0.00000 -0.00024 -0.00024 -0.00311 D24 3.14013 0.00000 0.00000 -0.00018 -0.00018 3.13995 D25 -3.02135 0.00001 0.00000 -0.00003 -0.00003 -3.02139 D26 0.12165 0.00001 0.00000 0.00002 0.00002 0.12167 D27 -3.06036 0.00000 0.00000 -0.00018 -0.00018 -3.06054 D28 0.47122 0.00000 0.00000 0.00008 0.00008 0.47130 D29 -0.04690 0.00000 0.00000 -0.00039 -0.00039 -0.04729 D30 -2.79850 0.00000 0.00000 -0.00013 -0.00013 -2.79863 D31 0.01474 0.00000 0.00000 0.00008 0.00008 0.01482 D32 -3.13233 0.00000 0.00000 0.00007 0.00007 -3.13226 D33 -3.12832 0.00000 0.00000 0.00002 0.00002 -3.12830 D34 0.00780 0.00000 0.00000 0.00001 0.00001 0.00781 D35 -0.69706 -0.00003 0.00000 -0.00059 -0.00059 -0.69765 D36 1.45407 -0.00002 0.00000 -0.00060 -0.00060 1.45348 D37 -2.87478 -0.00001 0.00000 -0.00062 -0.00062 -2.87541 D38 1.78205 -0.00004 0.00000 0.00022 0.00022 1.78227 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001078 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-3.128898D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4604 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(10,15) 2.1029 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0837 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4519 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2223 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8867 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8896 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6836 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9635 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0781 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5048 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0347 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5731 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5897 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4474 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.601 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0385 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3605 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8147 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6621 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5225 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.996 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6388 -DE/DX = 0.0 ! ! A21 A(3,10,18) 122.2137 -DE/DX = 0.0 ! ! A22 A(7,10,15) 78.2022 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.363 -DE/DX = 0.0 ! ! A24 A(15,10,18) 100.1338 -DE/DX = 0.0 ! ! A25 A(4,11,14) 121.3438 -DE/DX = 0.0 ! ! A26 A(4,11,19) 122.798 -DE/DX = 0.0 ! ! A27 A(14,11,19) 112.4725 -DE/DX = 0.0 ! ! A28 A(10,15,16) 121.3537 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4782 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3489 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2963 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.0924 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2624 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0902 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7882 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4858 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2122 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9782 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9528 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6401 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6654 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1917 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6692 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.1274 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2665 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.7104 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -113.4018 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -6.2847 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.5247 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 59.3631 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 166.4802 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1643 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9162 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1107 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9698 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.3457 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 26.9991 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.6874 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -160.3425 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8446 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4692 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2394 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4468 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) -39.9385 -DE/DX = 0.0 ! ! D36 D(7,10,15,16) 83.3121 -DE/DX = 0.0 ! ! D37 D(18,10,15,16) -164.7129 -DE/DX = 0.0 ! ! D38 D(10,15,16,17) 102.104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790111 0.364290 0.711231 2 6 0 1.876658 1.307181 0.381487 3 6 0 0.707018 0.990093 -0.432141 4 6 0 0.517498 -0.395455 -0.852832 5 6 0 1.529970 -1.368509 -0.451086 6 6 0 2.609774 -1.007408 0.281722 7 1 0 -1.020828 1.846245 -1.427149 8 1 0 3.670464 0.599959 1.305190 9 1 0 1.988229 2.342609 0.704525 10 6 0 -0.253903 1.936012 -0.665584 11 6 0 -0.637332 -0.807876 -1.473248 12 1 0 1.379207 -2.399905 -0.768450 13 1 0 3.369041 -1.733111 0.573631 14 1 0 -0.804854 -1.849515 -1.716525 15 8 0 -1.815324 1.017881 0.402743 16 16 0 -2.019577 -0.418793 0.356537 17 8 0 -1.686517 -1.431969 1.302904 18 1 0 -0.238200 2.906215 -0.184008 19 1 0 -1.260425 -0.140696 -2.057264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353577 0.000000 3 C 2.457276 1.459655 0.000000 4 C 2.861517 2.503963 1.460357 0.000000 5 C 2.437525 2.823594 2.498121 1.460594 0.000000 6 C 1.448639 2.429965 2.849577 2.457502 1.354022 7 H 4.614339 3.457916 2.169906 2.778760 4.218283 8 H 1.087818 2.138020 3.457244 3.948304 3.397217 9 H 2.134668 1.090373 2.182386 3.476407 3.913800 10 C 3.692148 2.455825 1.368441 2.462897 3.761392 11 C 4.230046 3.772751 2.474647 1.374278 2.460960 12 H 3.438150 3.913093 3.472323 2.183457 1.089600 13 H 2.180180 3.392270 3.938754 3.457661 2.136624 14 H 4.870185 4.642939 3.463924 2.146828 2.698908 15 O 4.661800 3.703360 2.657068 3.002673 4.197007 16 S 4.885911 4.261485 3.168800 2.810670 3.762113 17 O 4.859714 4.587827 3.821750 3.252574 3.664191 18 H 4.053826 2.710963 2.150937 3.452452 4.633683 19 H 4.932182 4.229083 2.791154 2.162537 3.445815 6 7 8 9 10 6 C 0.000000 7 H 4.923905 0.000000 8 H 2.180867 5.570201 0.000000 9 H 3.433321 3.720865 2.495505 0.000000 10 C 4.214470 1.084534 4.590169 2.658886 0.000000 11 C 3.696407 2.682081 5.315903 4.643471 2.885873 12 H 2.134526 4.921773 4.306858 5.003199 4.634416 13 H 1.090111 6.007151 2.463584 4.305260 5.303192 14 H 4.044974 3.713358 5.929515 5.588980 3.967145 15 O 4.868052 2.160073 5.575208 4.038934 2.102931 16 S 4.667220 3.051136 5.857846 4.879441 3.115677 17 O 4.436347 4.317756 5.729396 5.301815 4.155794 18 H 4.862540 1.811475 4.776420 2.462545 1.083261 19 H 4.604398 2.098186 6.014012 4.934373 2.694917 11 12 13 14 15 11 C 0.000000 12 H 2.664156 0.000000 13 H 4.593125 2.491030 0.000000 14 H 1.082709 2.443747 4.762327 0.000000 15 O 2.870609 4.822653 5.871525 3.705982 0.000000 16 S 2.325962 4.091715 5.550834 2.796444 1.451857 17 O 3.032705 3.824405 5.116756 3.173110 2.613168 18 H 3.951698 5.577857 5.925331 5.028585 2.529308 19 H 1.083721 3.705770 5.557819 1.801031 2.775220 16 17 18 19 16 S 0.000000 17 O 1.425856 0.000000 18 H 3.810665 4.809196 0.000000 19 H 2.545601 3.624869 3.719905 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778347 0.149419 -0.767169 2 6 0 -1.935265 1.173788 -0.498746 3 6 0 -0.762429 0.998534 0.352332 4 6 0 -0.489743 -0.335280 0.880751 5 6 0 -1.428299 -1.401763 0.541545 6 6 0 -2.515898 -1.170564 -0.231147 7 1 0 0.886618 2.041716 1.301493 8 1 0 -3.661248 0.279746 -1.389142 9 1 0 -2.108897 2.171917 -0.901863 10 6 0 0.129581 2.021804 0.525147 11 6 0 0.678156 -0.621018 1.546335 12 1 0 -1.215729 -2.393680 0.939216 13 1 0 -3.220171 -1.965642 -0.476492 14 1 0 0.909485 -1.627615 1.871155 15 8 0 1.767522 1.132251 -0.448591 16 16 0 2.065165 -0.279823 -0.289392 17 8 0 1.817091 -1.381886 -1.159438 18 1 0 0.058809 2.949462 -0.029736 19 1 0 1.245059 0.128837 2.085584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573651 0.8107621 0.6889376 ********************************************************************** 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 -- -1.16686 -1.09744 -1.08155 -1.01589 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59128 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51717 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45413 -0.43961 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39987 -0.37827 -0.34188 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02265 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21284 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30004 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09744 -1.08155 -1.01589 -0.98977 1 1 C 1S 0.01505 0.27682 -0.16425 0.36625 0.17670 2 1PX 0.00851 0.09255 -0.04636 0.03899 0.04933 3 1PY -0.00031 -0.00296 0.00637 -0.04769 0.13496 4 1PZ 0.00494 0.06167 -0.03275 0.03948 -0.00473 5 2 C 1S 0.02354 0.30713 -0.15169 0.14490 0.38238 6 1PX 0.01036 0.03224 0.00480 -0.13183 0.03106 7 1PY -0.00767 -0.09029 0.05335 -0.10971 0.01349 8 1PZ 0.00674 0.04649 -0.01388 -0.05438 0.01749 9 3 C 1S 0.06817 0.38373 -0.10992 -0.27887 0.29214 10 1PX 0.02352 -0.01060 0.04875 -0.16609 -0.03742 11 1PY -0.01771 -0.05937 0.03626 -0.04581 0.19156 12 1PZ 0.00482 -0.00583 0.01389 -0.08315 -0.08852 13 4 C 1S 0.09721 0.38039 -0.12699 -0.27203 -0.30992 14 1PX 0.03424 -0.03680 0.04719 -0.15044 -0.04017 15 1PY 0.00677 0.03571 0.01149 -0.08254 0.18566 16 1PZ -0.00917 -0.04390 0.02573 -0.06014 -0.06060 17 5 C 1S 0.03678 0.30288 -0.16254 0.14996 -0.36707 18 1PX 0.01453 -0.00719 0.01904 -0.15422 -0.04002 19 1PY 0.01569 0.10456 -0.04563 -0.00648 -0.01960 20 1PZ 0.00064 -0.03300 0.02468 -0.09605 -0.01960 21 6 C 1S 0.01744 0.28007 -0.16958 0.37489 -0.15800 22 1PX 0.00948 0.07614 -0.03879 0.01537 -0.08766 23 1PY 0.00541 0.07242 -0.03905 0.06648 0.07890 24 1PZ 0.00375 0.03006 -0.01487 -0.00707 -0.07870 25 7 H 1S 0.02619 0.08193 0.01760 -0.15043 0.09585 26 8 H 1S 0.00299 0.07869 -0.04981 0.13847 0.07085 27 9 H 1S 0.00664 0.09594 -0.04547 0.03482 0.17744 28 10 C 1S 0.04405 0.20567 -0.00372 -0.33842 0.31404 29 1PX 0.00053 -0.05319 0.03966 0.04409 -0.08907 30 1PY -0.02947 -0.08543 0.00449 0.08566 -0.03171 31 1PZ -0.00118 -0.00999 0.00108 -0.01451 -0.04012 32 11 C 1S 0.09881 0.18265 -0.02673 -0.30873 -0.30686 33 1PX 0.00115 -0.08340 0.03504 0.07195 0.09602 34 1PY 0.01571 0.03648 0.01514 -0.05436 0.02751 35 1PZ -0.04584 -0.04854 0.01273 0.04142 0.04129 36 12 H 1S 0.01326 0.09186 -0.05039 0.03751 -0.16769 37 13 H 1S 0.00366 0.08041 -0.05207 0.14332 -0.06412 38 14 H 1S 0.03499 0.05694 -0.01693 -0.10555 -0.14018 39 15 O 1S 0.39498 0.16964 0.59361 0.15456 0.03063 40 1PX 0.02477 -0.01491 0.04280 0.05873 -0.02201 41 1PY -0.23573 -0.03188 -0.17862 -0.06512 0.01469 42 1PZ 0.00737 0.03345 0.04020 -0.03087 0.00265 43 16 S 1S 0.62512 -0.05888 0.05859 0.03921 -0.00591 44 1PX -0.12181 -0.02343 -0.01395 0.03449 0.01738 45 1PY 0.01079 0.16750 0.42105 0.08148 -0.00052 46 1PZ -0.18356 0.09993 0.09841 -0.05420 -0.04739 47 1D 0 -0.02552 -0.00858 -0.03376 -0.01125 -0.00118 48 1D+1 0.01120 -0.00766 -0.00702 0.00484 0.00459 49 1D-1 0.04969 -0.02980 -0.05365 -0.00610 0.00755 50 1D+2 -0.08188 0.00791 -0.02467 -0.01971 -0.00525 51 1D-2 -0.00387 -0.01390 -0.03378 -0.00480 -0.00162 52 17 O 1S 0.47522 -0.28220 -0.47863 -0.02382 0.05895 53 1PX 0.02952 -0.02664 -0.03260 0.00838 0.00904 54 1PY 0.22477 -0.07529 -0.09039 0.00981 0.01408 55 1PZ 0.14921 -0.05992 -0.10115 -0.01354 -0.00149 56 18 H 1S 0.01078 0.06884 -0.00177 -0.11757 0.14626 57 19 H 1S 0.04544 0.07307 0.00800 -0.13947 -0.09544 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74640 -0.71336 1 1 C 1S -0.26366 0.30221 0.10910 0.16772 -0.18833 2 1PX -0.03386 -0.11961 -0.06552 -0.05361 0.07103 3 1PY -0.20566 -0.15396 -0.22693 0.06312 -0.09174 4 1PZ 0.03410 -0.03765 0.02131 -0.05288 0.07418 5 2 C 1S -0.30085 -0.17142 -0.28632 -0.07355 0.10645 6 1PX 0.13936 -0.14440 0.05277 -0.15104 0.18576 7 1PY 0.06893 -0.04310 -0.17301 -0.07633 0.08883 8 1PZ 0.07019 -0.08816 0.08595 -0.08112 0.10137 9 3 C 1S 0.10888 -0.19991 0.21731 -0.14598 0.16050 10 1PX 0.13705 0.17437 0.10154 0.08217 -0.11975 11 1PY 0.14113 0.14446 -0.25721 -0.06334 0.03447 12 1PZ 0.04179 0.06558 0.14594 0.06741 -0.08923 13 4 C 1S -0.13614 -0.18341 0.20361 0.16181 -0.13087 14 1PX -0.14826 0.22227 -0.01392 -0.04678 0.09436 15 1PY 0.01983 -0.00037 0.30597 -0.09990 0.13130 16 1PZ -0.08517 0.12752 -0.08088 0.02869 0.05399 17 5 C 1S 0.28027 -0.19862 -0.29883 0.04891 -0.12708 18 1PX -0.16266 -0.12122 -0.01983 0.15539 -0.18489 19 1PY -0.05306 -0.07506 0.18804 0.06586 -0.06193 20 1PZ -0.08802 -0.06445 -0.06077 0.09163 -0.09874 21 6 C 1S 0.30188 0.27570 0.10345 -0.14670 0.19185 22 1PX 0.08459 -0.16799 -0.14108 0.00149 -0.04892 23 1PY -0.14294 0.05065 0.14545 0.10894 -0.12679 24 1PZ 0.09585 -0.12553 -0.13067 -0.02707 0.00519 25 7 H 1S 0.15464 0.19282 -0.06938 0.12471 -0.16433 26 8 H 1S -0.12726 0.19353 0.05819 0.12450 -0.15392 27 9 H 1S -0.12569 -0.06556 -0.24985 -0.04258 0.05749 28 10 C 1S 0.36728 0.27447 -0.15003 0.12071 -0.20913 29 1PX -0.01724 0.09132 -0.02575 0.14431 -0.10425 30 1PY -0.00273 0.05759 -0.17512 0.07426 -0.11820 31 1PZ -0.00295 0.05003 0.04925 0.02353 -0.07166 32 11 C 1S -0.33199 0.31789 -0.16509 -0.09024 0.23976 33 1PX 0.02958 0.09551 -0.07806 -0.16671 0.10620 34 1PY 0.00325 0.02335 0.14305 -0.01670 0.00497 35 1PZ 0.01046 0.05888 -0.08028 -0.02334 0.13810 36 12 H 1S 0.11609 -0.07447 -0.25269 0.02452 -0.06672 37 13 H 1S 0.15052 0.18170 0.05572 -0.11077 0.16355 38 14 H 1S -0.14840 0.15592 -0.17931 -0.06041 0.15028 39 15 O 1S 0.05732 -0.05197 -0.03166 0.41807 0.29721 40 1PX -0.03522 -0.04908 0.00431 -0.07423 -0.01823 41 1PY 0.03717 0.03395 -0.03252 0.25311 0.15717 42 1PZ 0.00897 0.05784 -0.01113 -0.02180 -0.04149 43 16 S 1S -0.04026 0.03298 -0.00683 -0.41638 -0.31009 44 1PX 0.01674 -0.03054 -0.00521 -0.01558 -0.02088 45 1PY 0.00277 -0.03436 0.01494 -0.00272 -0.00060 46 1PZ -0.05380 0.07894 -0.02592 -0.08778 -0.00340 47 1D 0 -0.00179 0.00710 -0.00204 -0.00189 0.00133 48 1D+1 0.00519 -0.00550 0.00103 0.00488 -0.00107 49 1D-1 0.00822 0.00404 0.00034 0.01273 -0.00115 50 1D+2 -0.00409 0.01051 0.00029 -0.00766 -0.00642 51 1D-2 -0.00228 0.00061 -0.00223 -0.00006 0.00124 52 17 O 1S 0.06567 -0.01843 -0.00142 0.40034 0.31362 53 1PX 0.00669 -0.00848 -0.00030 -0.03155 -0.03579 54 1PY 0.00565 -0.00715 0.00763 -0.14187 -0.15206 55 1PZ -0.01139 0.02217 -0.01043 -0.13659 -0.11196 56 18 H 1S 0.16776 0.13582 -0.17391 0.08561 -0.13453 57 19 H 1S -0.13516 0.20957 -0.07439 -0.10494 0.18003 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59128 -0.56410 -0.54223 1 1 C 1S -0.03858 -0.03062 -0.19098 -0.01712 -0.01866 2 1PX 0.30358 0.01621 0.14048 -0.04004 -0.10120 3 1PY 0.00755 0.30609 -0.03170 0.03909 0.03073 4 1PZ 0.20130 -0.07355 0.09184 0.05563 -0.04728 5 2 C 1S -0.00558 0.08365 0.17286 0.01097 0.01847 6 1PX -0.00733 -0.23838 -0.00760 -0.08592 0.03997 7 1PY -0.27421 0.02786 0.20110 0.05565 0.01568 8 1PZ 0.07684 -0.16303 -0.07586 0.05889 0.05465 9 3 C 1S -0.09190 -0.02708 -0.21226 -0.01090 0.06877 10 1PX -0.11648 0.17183 -0.10937 -0.11281 -0.09369 11 1PY -0.15448 -0.16605 -0.14002 0.01967 -0.13595 12 1PZ -0.02315 0.17014 -0.05950 0.21454 0.02847 13 4 C 1S -0.10235 -0.02696 0.20185 0.05873 0.02353 14 1PX -0.15139 0.08177 0.16014 -0.10868 -0.12590 15 1PY 0.05272 0.27297 -0.03038 0.07564 0.08712 16 1PZ -0.09881 -0.01191 0.05981 0.20845 -0.02681 17 5 C 1S -0.00620 0.07845 -0.18113 -0.00670 -0.00803 18 1PX -0.11167 -0.19924 -0.05131 -0.07869 0.04870 19 1PY 0.22490 -0.20040 0.18744 0.05303 -0.05408 20 1PZ -0.12772 -0.07262 -0.10229 0.08092 0.08918 21 6 C 1S -0.03726 -0.02565 0.18476 0.01440 -0.02107 22 1PX 0.25923 0.12183 -0.10275 -0.04059 -0.13818 23 1PY 0.22774 -0.24827 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0.03072 -0.00739 0.01927 -0.00649 0.07332 44 1PX 0.00192 -0.06361 -0.04090 0.39738 0.22140 45 1PY -0.03501 0.00452 -0.02768 0.18217 -0.31008 46 1PZ 0.08725 0.08973 -0.00880 -0.21475 -0.00506 47 1D 0 0.00268 -0.00280 0.00172 0.01159 0.01560 48 1D+1 -0.00335 -0.00289 0.00068 -0.01497 -0.01175 49 1D-1 0.01245 0.01548 0.00857 -0.01635 0.06067 50 1D+2 0.00075 0.00394 0.00910 -0.03257 -0.01033 51 1D-2 0.00188 -0.00698 0.00373 0.00081 0.02731 52 17 O 1S 0.00681 0.05627 -0.05060 0.08521 -0.25818 53 1PX 0.00314 -0.04407 -0.01663 0.29493 0.30322 54 1PY -0.02291 -0.05173 0.05076 0.00600 0.20695 55 1PZ 0.04019 0.00120 0.03792 -0.26826 0.35926 56 18 H 1S 0.07240 -0.22054 0.18062 0.03604 -0.04285 57 19 H 1S 0.18855 0.14156 -0.11893 0.11834 0.02531 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51717 -0.51030 -0.49622 1 1 C 1S -0.03619 -0.03055 0.01384 0.05912 0.02608 2 1PX -0.20464 -0.23913 0.18037 -0.03977 -0.03058 3 1PY -0.11150 -0.06659 -0.04198 0.00128 -0.28748 4 1PZ -0.09236 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-0.02534 44 1PX 0.04420 0.00841 0.24932 0.12801 -0.11611 45 1PY 0.07913 -0.05550 -0.06366 -0.05515 -0.05336 46 1PZ 0.34104 -0.00662 0.24296 0.13829 -0.02367 47 1D 0 -0.04886 0.00614 -0.04652 -0.01236 0.00824 48 1D+1 -0.01742 0.00050 -0.03381 -0.02078 0.01476 49 1D-1 0.01017 0.00270 0.02951 0.00885 0.02579 50 1D+2 -0.04062 0.00252 -0.05448 -0.01547 0.00853 51 1D-2 -0.00595 0.00168 0.00106 0.00289 0.00701 52 17 O 1S 0.20926 -0.04085 0.06793 0.02766 -0.06068 53 1PX -0.03603 0.02998 0.24962 0.14098 -0.10646 54 1PY -0.37234 0.03601 -0.27052 -0.14029 0.12731 55 1PZ 0.02244 0.05641 0.17390 0.10460 0.08077 56 18 H 1S 0.01237 -0.01757 -0.18766 0.29805 -0.17267 57 19 H 1S 0.07342 0.09711 -0.20742 0.17911 0.18916 21 22 23 24 25 O O O O O Eigenvalues -- -0.47867 -0.45413 -0.43961 -0.43349 -0.42444 1 1 C 1S 0.00544 0.02910 0.00094 0.01795 0.00650 2 1PX -0.19350 -0.25708 -0.15976 0.03882 0.02853 3 1PY 0.20758 -0.10001 0.07013 -0.25494 -0.03230 4 1PZ 0.22879 -0.15135 0.08865 0.17818 0.08668 5 2 C 1S 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826673 Mulliken charges: 1 1 C -0.209056 2 C -0.079280 3 C -0.141887 4 C 0.191443 5 C -0.243015 6 C -0.058310 7 H 0.151130 8 H 0.153603 9 H 0.143522 10 C -0.101548 11 C -0.529510 12 H 0.161773 13 H 0.142547 14 H 0.173583 15 O -0.645423 16 S 1.191498 17 O -0.621832 18 H 0.147439 19 H 0.173327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055453 2 C 0.064242 3 C -0.141887 4 C 0.191443 5 C -0.081242 6 C 0.084236 10 C 0.197020 11 C -0.182601 15 O -0.645423 16 S 1.191498 17 O -0.621832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4339 Y= 1.3971 Z= 2.4959 Tot= 2.8931 N-N= 3.410612602372D+02 E-N=-6.107025235601D+02 KE=-3.438849081636D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166864 -0.910227 2 O -1.097435 -1.073241 3 O -1.081545 -0.901577 4 O -1.015895 -1.014797 5 O -0.989769 -1.004423 6 O -0.902941 -0.910544 7 O -0.846322 -0.860949 8 O -0.773031 -0.778205 9 O -0.746401 -0.663231 10 O -0.713362 -0.678535 11 O -0.633003 -0.623535 12 O -0.610603 -0.581170 13 O -0.591280 -0.608791 14 O -0.564097 -0.457036 15 O -0.542233 -0.411826 16 O -0.534576 -0.438527 17 O -0.527146 -0.524048 18 O -0.517167 -0.439407 19 O -0.510304 -0.510966 20 O -0.496224 -0.483921 21 O -0.478665 -0.444141 22 O -0.454128 -0.442662 23 O -0.439613 -0.332764 24 O -0.433488 -0.429652 25 O -0.424437 -0.287691 26 O -0.399868 -0.381532 27 O -0.378275 -0.372092 28 O -0.341876 -0.293133 29 O -0.310612 -0.335622 30 V -0.035463 -0.293190 31 V -0.008148 -0.172406 32 V 0.022645 -0.138839 33 V 0.031838 -0.272262 34 V 0.045122 -0.197321 35 V 0.093209 -0.224296 36 V 0.104194 -0.046634 37 V 0.140921 -0.216704 38 V 0.143109 -0.210924 39 V 0.158654 -0.229727 40 V 0.169283 -0.198195 41 V 0.181686 -0.213864 42 V 0.187311 -0.207649 43 V 0.193704 -0.211954 44 V 0.206812 -0.223423 45 V 0.208167 -0.236796 46 V 0.212837 -0.253274 47 V 0.214352 -0.248345 48 V 0.214701 -0.242303 49 V 0.223193 -0.221069 50 V 0.224973 -0.220872 51 V 0.226754 -0.233522 52 V 0.233121 -0.242196 53 V 0.284570 -0.064564 54 V 0.294007 -0.120921 55 V 0.300045 -0.096033 56 V 0.305201 -0.103165 57 V 0.335974 -0.038842 Total kinetic energy from orbitals=-3.438849081636D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RPM6|ZDO|C8H8O2S1|YG5515|18-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,2.790111448,0 .3642902743,0.7112305267|C,1.8766578467,1.3071807105,0.3814871737|C,0. 7070183394,0.990093036,-0.4321410376|C,0.5174977181,-0.3954548089,-0.8 528323016|C,1.5299700592,-1.3685085726,-0.4510856393|C,2.609773545,-1. 0074077396,0.2817216493|H,-1.0208283977,1.8462451638,-1.4271491675|H,3 .6704642915,0.5999589559,1.3051899997|H,1.9882286636,2.3426089067,0.70 45252394|C,-0.2539034412,1.9360123666,-0.6655835726|C,-0.6373319275,-0 .8078764385,-1.4732479512|H,1.3792074762,-2.3999049095,-0.7684496038|H ,3.3690413974,-1.7331105212,0.5736305141|H,-0.8048537917,-1.8495149612 ,-1.7165246491|O,-1.8153238705,1.0178811926,0.4027425153|S,-2.01957660 03,-0.4187932673,0.35653662|O,-1.6865165535,-1.4319685388,1.3029042535 |H,-0.2382002526,2.9062146959,-0.1840083323|H,-1.2604249498,-0.1406955 446,-2.0572642367||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RM SD=3.085e-009|RMSF=1.310e-005|Dipole=0.1203363,0.4826347,-1.0237769|PG =C01 [X(C8H8O2S1)]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 18:53:21 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo ts unfreez.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.790111448,0.3642902743,0.7112305267 C,0,1.8766578467,1.3071807105,0.3814871737 C,0,0.7070183394,0.990093036,-0.4321410376 C,0,0.5174977181,-0.3954548089,-0.8528323016 C,0,1.5299700592,-1.3685085726,-0.4510856393 C,0,2.609773545,-1.0074077396,0.2817216493 H,0,-1.0208283977,1.8462451638,-1.4271491675 H,0,3.6704642915,0.5999589559,1.3051899997 H,0,1.9882286636,2.3426089067,0.7045252394 C,0,-0.2539034412,1.9360123666,-0.6655835726 C,0,-0.6373319275,-0.8078764385,-1.4732479512 H,0,1.3792074762,-2.3999049095,-0.7684496038 H,0,3.3690413974,-1.7331105212,0.5736305141 H,0,-0.8048537917,-1.8495149612,-1.7165246491 O,0,-1.8153238705,1.0178811926,0.4027425153 S,0,-2.0195766003,-0.4187932673,0.35653662 O,0,-1.6865165535,-1.4319685388,1.3029042535 H,0,-0.2382002526,2.9062146959,-0.1840083323 H,0,-1.2604249498,-0.1406955446,-2.0572642367 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4604 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.1029 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4519 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2223 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8867 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8896 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6836 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.35 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9635 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0781 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5048 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0347 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5731 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5897 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4474 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.601 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0385 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3605 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8147 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6621 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5225 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.996 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 97.6388 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 122.2137 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 78.2022 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.363 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 100.1338 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 121.3438 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 122.798 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 112.4725 calculate D2E/DX2 analytically ! ! A28 A(10,15,16) 121.3537 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.4782 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3489 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2963 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.0924 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2624 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0902 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7882 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4858 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2122 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9782 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.9528 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.6401 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.6654 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1917 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.6692 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.1274 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2665 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.7104 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -113.4018 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -6.2847 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -21.5247 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 59.3631 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 166.4802 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1643 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9162 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.1107 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 6.9698 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -175.3457 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 26.9991 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -2.6874 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -160.3425 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8446 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4692 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2394 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4468 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) -39.9385 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,16) 83.3121 calculate D2E/DX2 analytically ! ! D37 D(18,10,15,16) -164.7129 calculate D2E/DX2 analytically ! ! D38 D(10,15,16,17) 102.104 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790111 0.364290 0.711231 2 6 0 1.876658 1.307181 0.381487 3 6 0 0.707018 0.990093 -0.432141 4 6 0 0.517498 -0.395455 -0.852832 5 6 0 1.529970 -1.368509 -0.451086 6 6 0 2.609774 -1.007408 0.281722 7 1 0 -1.020828 1.846245 -1.427149 8 1 0 3.670464 0.599959 1.305190 9 1 0 1.988229 2.342609 0.704525 10 6 0 -0.253903 1.936012 -0.665584 11 6 0 -0.637332 -0.807876 -1.473248 12 1 0 1.379207 -2.399905 -0.768450 13 1 0 3.369041 -1.733111 0.573631 14 1 0 -0.804854 -1.849515 -1.716525 15 8 0 -1.815324 1.017881 0.402743 16 16 0 -2.019577 -0.418793 0.356537 17 8 0 -1.686517 -1.431969 1.302904 18 1 0 -0.238200 2.906215 -0.184008 19 1 0 -1.260425 -0.140696 -2.057264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353577 0.000000 3 C 2.457276 1.459655 0.000000 4 C 2.861517 2.503963 1.460357 0.000000 5 C 2.437525 2.823594 2.498121 1.460594 0.000000 6 C 1.448639 2.429965 2.849577 2.457502 1.354022 7 H 4.614339 3.457916 2.169906 2.778760 4.218283 8 H 1.087818 2.138020 3.457244 3.948304 3.397217 9 H 2.134668 1.090373 2.182386 3.476407 3.913800 10 C 3.692148 2.455825 1.368441 2.462897 3.761392 11 C 4.230046 3.772751 2.474647 1.374278 2.460960 12 H 3.438150 3.913093 3.472323 2.183457 1.089600 13 H 2.180180 3.392270 3.938754 3.457661 2.136624 14 H 4.870185 4.642939 3.463924 2.146828 2.698908 15 O 4.661800 3.703360 2.657068 3.002673 4.197007 16 S 4.885911 4.261485 3.168800 2.810670 3.762113 17 O 4.859714 4.587827 3.821750 3.252574 3.664191 18 H 4.053826 2.710963 2.150937 3.452452 4.633683 19 H 4.932182 4.229083 2.791154 2.162537 3.445815 6 7 8 9 10 6 C 0.000000 7 H 4.923905 0.000000 8 H 2.180867 5.570201 0.000000 9 H 3.433321 3.720865 2.495505 0.000000 10 C 4.214470 1.084534 4.590169 2.658886 0.000000 11 C 3.696407 2.682081 5.315903 4.643471 2.885873 12 H 2.134526 4.921773 4.306858 5.003199 4.634416 13 H 1.090111 6.007151 2.463584 4.305260 5.303192 14 H 4.044974 3.713358 5.929515 5.588980 3.967145 15 O 4.868052 2.160073 5.575208 4.038934 2.102931 16 S 4.667220 3.051136 5.857846 4.879441 3.115677 17 O 4.436347 4.317756 5.729396 5.301815 4.155794 18 H 4.862540 1.811475 4.776420 2.462545 1.083261 19 H 4.604398 2.098186 6.014012 4.934373 2.694917 11 12 13 14 15 11 C 0.000000 12 H 2.664156 0.000000 13 H 4.593125 2.491030 0.000000 14 H 1.082709 2.443747 4.762327 0.000000 15 O 2.870609 4.822653 5.871525 3.705982 0.000000 16 S 2.325962 4.091715 5.550834 2.796444 1.451857 17 O 3.032705 3.824405 5.116756 3.173110 2.613168 18 H 3.951698 5.577857 5.925331 5.028585 2.529308 19 H 1.083721 3.705770 5.557819 1.801031 2.775220 16 17 18 19 16 S 0.000000 17 O 1.425856 0.000000 18 H 3.810665 4.809196 0.000000 19 H 2.545601 3.624869 3.719905 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778347 0.149419 -0.767169 2 6 0 -1.935265 1.173788 -0.498746 3 6 0 -0.762429 0.998534 0.352332 4 6 0 -0.489743 -0.335280 0.880751 5 6 0 -1.428299 -1.401763 0.541545 6 6 0 -2.515898 -1.170564 -0.231147 7 1 0 0.886618 2.041716 1.301493 8 1 0 -3.661248 0.279746 -1.389142 9 1 0 -2.108897 2.171917 -0.901863 10 6 0 0.129581 2.021804 0.525147 11 6 0 0.678156 -0.621018 1.546335 12 1 0 -1.215729 -2.393680 0.939216 13 1 0 -3.220171 -1.965642 -0.476492 14 1 0 0.909485 -1.627615 1.871155 15 8 0 1.767522 1.132251 -0.448591 16 16 0 2.065165 -0.279823 -0.289392 17 8 0 1.817091 -1.381886 -1.159438 18 1 0 0.058809 2.949462 -0.029736 19 1 0 1.245059 0.128837 2.085584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573651 0.8107621 0.6889376 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.250315395748 0.282360374135 -1.449739062561 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.657121044623 2.218137484413 -0.942493017796 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.440782557001 1.886955099423 0.665811767753 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.925481044259 -0.633587374384 1.664377247014 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.699094061364 -2.648949064456 1.023370936228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -4.754358027445 -2.212046315756 -0.436803803582 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.675464659686 3.858284682525 2.459465368797 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.918755188489 0.528643663275 -2.625097815898 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.985237967871 4.104328410191 -1.704273289266 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.244873302029 3.820655330937 0.992383375306 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.281529956957 -1.173553405940 2.922149235936 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.297394216916 -4.523400148945 1.774860983949 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.085240932778 -3.714525384806 -0.900438583180 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.718677279861 -3.075745674640 3.535969991622 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 O15 Shell 15 SP 6 bf 39 - 42 3.340132971929 2.139643932578 -0.847713654885 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 S16 Shell 16 SPD 6 bf 43 - 51 3.902595590967 -0.528788792728 -0.546871237500 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 O17 Shell 17 SP 6 bf 52 - 55 3.433804181036 -2.611386483022 -2.191020810478 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.111132122105 5.573675800304 -0.056192982901 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 2.352820793931 0.243466969058 3.941181779993 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 341.0612602372 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: "\\icnas4.cc.ic.ac.uk\yg5515\Desktop\3rd year lab\ex3\DA\endo ts unfreez.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) = -0.540820587725E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.75D-02 Max=8.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.93D-05 Max=9.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.30D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16686 -1.09744 -1.08155 -1.01589 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59128 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51717 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45413 -0.43961 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39987 -0.37827 -0.34188 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02265 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21284 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30004 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09744 -1.08155 -1.01589 -0.98977 1 1 C 1S 0.01505 0.27682 -0.16425 0.36625 0.17670 2 1PX 0.00851 0.09255 -0.04636 0.03899 0.04933 3 1PY -0.00031 -0.00296 0.00637 -0.04769 0.13496 4 1PZ 0.00494 0.06167 -0.03275 0.03948 -0.00473 5 2 C 1S 0.02354 0.30713 -0.15169 0.14490 0.38238 6 1PX 0.01036 0.03224 0.00480 -0.13183 0.03106 7 1PY -0.00767 -0.09029 0.05335 -0.10971 0.01349 8 1PZ 0.00674 0.04649 -0.01388 -0.05438 0.01749 9 3 C 1S 0.06817 0.38373 -0.10992 -0.27887 0.29214 10 1PX 0.02352 -0.01060 0.04875 -0.16609 -0.03742 11 1PY -0.01771 -0.05937 0.03626 -0.04581 0.19156 12 1PZ 0.00482 -0.00583 0.01389 -0.08315 -0.08852 13 4 C 1S 0.09721 0.38039 -0.12699 -0.27203 -0.30992 14 1PX 0.03424 -0.03680 0.04719 -0.15044 -0.04017 15 1PY 0.00677 0.03571 0.01149 -0.08254 0.18566 16 1PZ -0.00917 -0.04390 0.02573 -0.06014 -0.06060 17 5 C 1S 0.03678 0.30288 -0.16254 0.14996 -0.36707 18 1PX 0.01453 -0.00719 0.01904 -0.15422 -0.04002 19 1PY 0.01569 0.10456 -0.04563 -0.00648 -0.01960 20 1PZ 0.00064 -0.03300 0.02468 -0.09605 -0.01960 21 6 C 1S 0.01744 0.28007 -0.16958 0.37489 -0.15800 22 1PX 0.00948 0.07614 -0.03879 0.01537 -0.08766 23 1PY 0.00541 0.07242 -0.03905 0.06648 0.07890 24 1PZ 0.00375 0.03006 -0.01487 -0.00707 -0.07870 25 7 H 1S 0.02619 0.08193 0.01760 -0.15043 0.09585 26 8 H 1S 0.00299 0.07869 -0.04981 0.13847 0.07085 27 9 H 1S 0.00664 0.09594 -0.04547 0.03482 0.17744 28 10 C 1S 0.04405 0.20567 -0.00372 -0.33842 0.31404 29 1PX 0.00053 -0.05319 0.03966 0.04409 -0.08907 30 1PY -0.02947 -0.08543 0.00449 0.08566 -0.03171 31 1PZ -0.00118 -0.00999 0.00108 -0.01451 -0.04012 32 11 C 1S 0.09881 0.18265 -0.02673 -0.30873 -0.30686 33 1PX 0.00115 -0.08340 0.03504 0.07195 0.09602 34 1PY 0.01571 0.03648 0.01514 -0.05436 0.02751 35 1PZ -0.04584 -0.04854 0.01273 0.04142 0.04129 36 12 H 1S 0.01326 0.09186 -0.05039 0.03751 -0.16769 37 13 H 1S 0.00366 0.08041 -0.05207 0.14332 -0.06412 38 14 H 1S 0.03499 0.05694 -0.01693 -0.10555 -0.14018 39 15 O 1S 0.39498 0.16964 0.59361 0.15456 0.03063 40 1PX 0.02477 -0.01491 0.04280 0.05873 -0.02201 41 1PY -0.23573 -0.03188 -0.17862 -0.06512 0.01469 42 1PZ 0.00737 0.03345 0.04020 -0.03087 0.00265 43 16 S 1S 0.62512 -0.05888 0.05859 0.03921 -0.00591 44 1PX -0.12181 -0.02343 -0.01395 0.03449 0.01738 45 1PY 0.01079 0.16750 0.42105 0.08148 -0.00052 46 1PZ -0.18356 0.09993 0.09841 -0.05420 -0.04739 47 1D 0 -0.02552 -0.00858 -0.03376 -0.01125 -0.00118 48 1D+1 0.01120 -0.00766 -0.00702 0.00484 0.00459 49 1D-1 0.04969 -0.02980 -0.05365 -0.00610 0.00755 50 1D+2 -0.08188 0.00791 -0.02467 -0.01971 -0.00525 51 1D-2 -0.00387 -0.01390 -0.03378 -0.00480 -0.00162 52 17 O 1S 0.47522 -0.28220 -0.47863 -0.02382 0.05895 53 1PX 0.02952 -0.02664 -0.03260 0.00838 0.00904 54 1PY 0.22477 -0.07529 -0.09039 0.00981 0.01408 55 1PZ 0.14921 -0.05992 -0.10115 -0.01354 -0.00149 56 18 H 1S 0.01078 0.06884 -0.00177 -0.11757 0.14626 57 19 H 1S 0.04544 0.07307 0.00800 -0.13947 -0.09544 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74640 -0.71336 1 1 C 1S -0.26366 0.30221 0.10910 0.16772 -0.18833 2 1PX -0.03386 -0.11961 -0.06552 -0.05361 0.07103 3 1PY -0.20566 -0.15396 -0.22693 0.06312 -0.09174 4 1PZ 0.03410 -0.03765 0.02131 -0.05288 0.07418 5 2 C 1S -0.30085 -0.17142 -0.28632 -0.07355 0.10645 6 1PX 0.13936 -0.14440 0.05277 -0.15104 0.18576 7 1PY 0.06893 -0.04310 -0.17301 -0.07633 0.08883 8 1PZ 0.07019 -0.08816 0.08595 -0.08112 0.10137 9 3 C 1S 0.10888 -0.19991 0.21731 -0.14598 0.16050 10 1PX 0.13705 0.17437 0.10154 0.08217 -0.11975 11 1PY 0.14113 0.14446 -0.25721 -0.06334 0.03447 12 1PZ 0.04179 0.06558 0.14594 0.06741 -0.08923 13 4 C 1S -0.13614 -0.18341 0.20361 0.16181 -0.13087 14 1PX -0.14826 0.22227 -0.01392 -0.04678 0.09436 15 1PY 0.01983 -0.00037 0.30597 -0.09990 0.13130 16 1PZ -0.08517 0.12752 -0.08088 0.02869 0.05399 17 5 C 1S 0.28027 -0.19862 -0.29883 0.04891 -0.12708 18 1PX -0.16266 -0.12122 -0.01983 0.15539 -0.18489 19 1PY -0.05306 -0.07506 0.18804 0.06586 -0.06193 20 1PZ -0.08802 -0.06445 -0.06077 0.09163 -0.09874 21 6 C 1S 0.30188 0.27570 0.10345 -0.14670 0.19185 22 1PX 0.08459 -0.16799 -0.14108 0.00149 -0.04892 23 1PY -0.14294 0.05065 0.14545 0.10894 -0.12679 24 1PZ 0.09585 -0.12553 -0.13067 -0.02707 0.00519 25 7 H 1S 0.15464 0.19282 -0.06938 0.12471 -0.16433 26 8 H 1S -0.12726 0.19353 0.05819 0.12450 -0.15392 27 9 H 1S -0.12569 -0.06556 -0.24985 -0.04258 0.05749 28 10 C 1S 0.36728 0.27447 -0.15003 0.12071 -0.20913 29 1PX -0.01724 0.09132 -0.02575 0.14431 -0.10425 30 1PY -0.00273 0.05759 -0.17512 0.07426 -0.11820 31 1PZ -0.00295 0.05003 0.04925 0.02353 -0.07166 32 11 C 1S -0.33199 0.31789 -0.16509 -0.09024 0.23976 33 1PX 0.02958 0.09551 -0.07806 -0.16671 0.10620 34 1PY 0.00325 0.02335 0.14305 -0.01670 0.00497 35 1PZ 0.01046 0.05888 -0.08028 -0.02334 0.13810 36 12 H 1S 0.11609 -0.07447 -0.25269 0.02452 -0.06672 37 13 H 1S 0.15052 0.18170 0.05572 -0.11077 0.16355 38 14 H 1S -0.14840 0.15592 -0.17931 -0.06041 0.15028 39 15 O 1S 0.05732 -0.05197 -0.03166 0.41807 0.29721 40 1PX -0.03522 -0.04908 0.00431 -0.07423 -0.01823 41 1PY 0.03717 0.03395 -0.03252 0.25311 0.15717 42 1PZ 0.00897 0.05784 -0.01113 -0.02180 -0.04149 43 16 S 1S -0.04026 0.03298 -0.00683 -0.41638 -0.31009 44 1PX 0.01674 -0.03054 -0.00521 -0.01558 -0.02088 45 1PY 0.00277 -0.03436 0.01494 -0.00272 -0.00060 46 1PZ -0.05380 0.07894 -0.02592 -0.08778 -0.00340 47 1D 0 -0.00179 0.00710 -0.00204 -0.00189 0.00133 48 1D+1 0.00519 -0.00550 0.00103 0.00488 -0.00107 49 1D-1 0.00822 0.00404 0.00034 0.01273 -0.00115 50 1D+2 -0.00409 0.01051 0.00029 -0.00766 -0.00642 51 1D-2 -0.00228 0.00061 -0.00223 -0.00006 0.00124 52 17 O 1S 0.06567 -0.01843 -0.00142 0.40034 0.31362 53 1PX 0.00669 -0.00848 -0.00030 -0.03155 -0.03579 54 1PY 0.00565 -0.00715 0.00763 -0.14187 -0.15206 55 1PZ -0.01139 0.02217 -0.01043 -0.13659 -0.11196 56 18 H 1S 0.16776 0.13582 -0.17391 0.08561 -0.13453 57 19 H 1S -0.13516 0.20957 -0.07439 -0.10494 0.18003 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59128 -0.56410 -0.54223 1 1 C 1S -0.03858 -0.03062 -0.19098 -0.01712 -0.01866 2 1PX 0.30358 0.01621 0.14048 -0.04004 -0.10120 3 1PY 0.00755 0.30609 -0.03170 0.03909 0.03073 4 1PZ 0.20130 -0.07355 0.09184 0.05563 -0.04728 5 2 C 1S -0.00558 0.08365 0.17286 0.01097 0.01847 6 1PX -0.00733 -0.23838 -0.00760 -0.08592 0.03997 7 1PY -0.27421 0.02786 0.20110 0.05565 0.01568 8 1PZ 0.07684 -0.16303 -0.07586 0.05889 0.05465 9 3 C 1S -0.09190 -0.02708 -0.21226 -0.01090 0.06877 10 1PX -0.11648 0.17183 -0.10937 -0.11281 -0.09369 11 1PY -0.15448 -0.16605 -0.14002 0.01967 -0.13595 12 1PZ -0.02315 0.17014 -0.05950 0.21454 0.02847 13 4 C 1S -0.10235 -0.02696 0.20185 0.05873 0.02353 14 1PX -0.15139 0.08177 0.16014 -0.10868 -0.12590 15 1PY 0.05272 0.27297 -0.03038 0.07564 0.08712 16 1PZ -0.09881 -0.01191 0.05981 0.20845 -0.02681 17 5 C 1S -0.00620 0.07845 -0.18113 -0.00670 -0.00803 18 1PX -0.11167 -0.19924 -0.05131 -0.07869 0.04870 19 1PY 0.22490 -0.20040 0.18744 0.05303 -0.05408 20 1PZ -0.12772 -0.07262 -0.10229 0.08092 0.08918 21 6 C 1S -0.03726 -0.02565 0.18476 0.01440 -0.02107 22 1PX 0.25923 0.12183 -0.10275 -0.04059 -0.13818 23 1PY 0.22774 -0.24827 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0.03072 -0.00739 0.01927 -0.00649 0.07332 44 1PX 0.00192 -0.06361 -0.04090 0.39738 0.22140 45 1PY -0.03501 0.00452 -0.02768 0.18217 -0.31008 46 1PZ 0.08725 0.08973 -0.00880 -0.21475 -0.00506 47 1D 0 0.00268 -0.00280 0.00172 0.01159 0.01560 48 1D+1 -0.00335 -0.00289 0.00068 -0.01497 -0.01175 49 1D-1 0.01245 0.01548 0.00857 -0.01635 0.06067 50 1D+2 0.00075 0.00394 0.00910 -0.03257 -0.01033 51 1D-2 0.00188 -0.00698 0.00373 0.00081 0.02731 52 17 O 1S 0.00681 0.05627 -0.05060 0.08521 -0.25818 53 1PX 0.00314 -0.04407 -0.01663 0.29493 0.30322 54 1PY -0.02291 -0.05173 0.05076 0.00600 0.20695 55 1PZ 0.04019 0.00120 0.03792 -0.26826 0.35926 56 18 H 1S 0.07240 -0.22054 0.18062 0.03604 -0.04285 57 19 H 1S 0.18855 0.14156 -0.11893 0.11834 0.02531 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51717 -0.51030 -0.49622 1 1 C 1S -0.03619 -0.03055 0.01384 0.05912 0.02608 2 1PX -0.20464 -0.23913 0.18037 -0.03977 -0.03058 3 1PY -0.11150 -0.06659 -0.04198 0.00128 -0.28748 4 1PZ -0.09236 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-0.02534 44 1PX 0.04420 0.00841 0.24932 0.12801 -0.11611 45 1PY 0.07913 -0.05550 -0.06366 -0.05515 -0.05336 46 1PZ 0.34104 -0.00662 0.24296 0.13829 -0.02367 47 1D 0 -0.04886 0.00614 -0.04652 -0.01236 0.00824 48 1D+1 -0.01742 0.00050 -0.03381 -0.02078 0.01476 49 1D-1 0.01017 0.00270 0.02951 0.00885 0.02579 50 1D+2 -0.04062 0.00252 -0.05448 -0.01547 0.00853 51 1D-2 -0.00595 0.00168 0.00106 0.00289 0.00701 52 17 O 1S 0.20926 -0.04085 0.06793 0.02766 -0.06068 53 1PX -0.03603 0.02998 0.24962 0.14098 -0.10646 54 1PY -0.37234 0.03601 -0.27052 -0.14029 0.12731 55 1PZ 0.02244 0.05641 0.17390 0.10460 0.08077 56 18 H 1S 0.01237 -0.01757 -0.18766 0.29805 -0.17267 57 19 H 1S 0.07342 0.09711 -0.20742 0.17911 0.18916 21 22 23 24 25 O O O O O Eigenvalues -- -0.47867 -0.45413 -0.43961 -0.43349 -0.42444 1 1 C 1S 0.00544 0.02910 0.00094 0.01795 0.00650 2 1PX -0.19350 -0.25708 -0.15976 0.03882 0.02853 3 1PY 0.20758 -0.10001 0.07013 -0.25494 -0.03230 4 1PZ 0.22879 -0.15135 0.08865 0.17818 0.08668 5 2 C 1S 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0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826673 Mulliken charges: 1 1 C -0.209056 2 C -0.079280 3 C -0.141887 4 C 0.191443 5 C -0.243015 6 C -0.058310 7 H 0.151130 8 H 0.153603 9 H 0.143522 10 C -0.101548 11 C -0.529510 12 H 0.161773 13 H 0.142547 14 H 0.173583 15 O -0.645423 16 S 1.191498 17 O -0.621832 18 H 0.147439 19 H 0.173327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055453 2 C 0.064242 3 C -0.141887 4 C 0.191443 5 C -0.081242 6 C 0.084236 10 C 0.197020 11 C -0.182601 15 O -0.645423 16 S 1.191498 17 O -0.621832 APT charges: 1 1 C -0.388838 2 C 0.002297 3 C -0.389253 4 C 0.421559 5 C -0.377242 6 C 0.092151 7 H 0.133664 8 H 0.194629 9 H 0.161264 10 C 0.035276 11 C -0.819995 12 H 0.181014 13 H 0.172866 14 H 0.226156 15 O -0.518831 16 S 1.084040 17 O -0.584859 18 H 0.187708 19 H 0.186384 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194209 2 C 0.163561 3 C -0.389253 4 C 0.421559 5 C -0.196228 6 C 0.265018 10 C 0.356647 11 C -0.407455 15 O -0.518831 16 S 1.084040 17 O -0.584859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4339 Y= 1.3971 Z= 2.4959 Tot= 2.8931 N-N= 3.410612602372D+02 E-N=-6.107025235563D+02 KE=-3.438849081692D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166864 -0.910227 2 O -1.097435 -1.073241 3 O -1.081545 -0.901577 4 O -1.015895 -1.014797 5 O -0.989769 -1.004423 6 O -0.902941 -0.910544 7 O -0.846322 -0.860949 8 O -0.773031 -0.778205 9 O -0.746401 -0.663231 10 O -0.713362 -0.678535 11 O -0.633003 -0.623535 12 O -0.610603 -0.581170 13 O -0.591280 -0.608791 14 O -0.564097 -0.457036 15 O -0.542233 -0.411826 16 O -0.534576 -0.438527 17 O -0.527146 -0.524048 18 O -0.517167 -0.439407 19 O -0.510304 -0.510966 20 O -0.496224 -0.483921 21 O -0.478665 -0.444141 22 O -0.454128 -0.442662 23 O -0.439613 -0.332764 24 O -0.433488 -0.429652 25 O -0.424437 -0.287691 26 O -0.399868 -0.381532 27 O -0.378275 -0.372092 28 O -0.341876 -0.293133 29 O -0.310612 -0.335622 30 V -0.035463 -0.293190 31 V -0.008148 -0.172406 32 V 0.022645 -0.138839 33 V 0.031838 -0.272262 34 V 0.045122 -0.197321 35 V 0.093209 -0.224296 36 V 0.104194 -0.046634 37 V 0.140921 -0.216704 38 V 0.143109 -0.210924 39 V 0.158654 -0.229727 40 V 0.169283 -0.198195 41 V 0.181686 -0.213864 42 V 0.187311 -0.207649 43 V 0.193704 -0.211954 44 V 0.206812 -0.223423 45 V 0.208167 -0.236795 46 V 0.212837 -0.253274 47 V 0.214352 -0.248346 48 V 0.214701 -0.242303 49 V 0.223193 -0.221069 50 V 0.224973 -0.220872 51 V 0.226754 -0.233522 52 V 0.233121 -0.242196 53 V 0.284570 -0.064564 54 V 0.294007 -0.120921 55 V 0.300045 -0.096033 56 V 0.305201 -0.103165 57 V 0.335974 -0.038842 Total kinetic energy from orbitals=-3.438849081692D+01 Exact polarizability: 132.253 0.516 127.160 18.905 -2.746 60.012 Approx polarizability: 99.466 5.281 124.262 19.028 1.590 50.930 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 --- -333.5592 -1.3287 -0.2668 -0.0118 0.8522 1.3081 Low frequencies --- 2.9173 63.4907 84.1360 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.1915055 16.0834949 44.6760793 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 -- -333.5592 63.4907 84.1360 Red. masses -- 7.0680 7.4420 5.2895 Frc consts -- 0.4633 0.0177 0.0221 IR Inten -- 32.6976 1.6149 0.0353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 8 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 9 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 10 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 11 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 12 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 13 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 14 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.17 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1518 176.7300 223.9903 Red. masses -- 6.5598 8.9229 4.8695 Frc consts -- 0.0512 0.1642 0.1439 IR Inten -- 2.6370 1.3498 19.2030 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.03 -0.06 -0.03 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 8 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 9 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 10 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 11 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 12 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.6860 295.1733 304.7573 Red. masses -- 3.9088 14.1979 9.0826 Frc consts -- 0.1356 0.7288 0.4970 IR Inten -- 0.1993 59.7644 71.4065 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 2 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 3 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 4 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 5 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 6 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 7 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 8 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 9 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 10 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 11 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 12 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 13 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 14 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 15 8 0.08 0.01 -0.03 0.28 0.22 0.48 0.34 0.09 -0.25 16 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.00 0.18 17 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 18 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 19 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.7729 420.3297 434.7267 Red. masses -- 2.7523 2.6374 2.5784 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.2999 2.7074 9.3308 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 3 6 0.05 0.01 0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 0.06 0.01 0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 0.03 0.03 -0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 0.02 0.02 0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 8 1 0.02 0.04 0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 10 6 -0.10 0.17 -0.16 0.11 0.02 0.09 -0.10 0.02 0.02 11 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 12 1 0.03 0.01 -0.04 0.12 0.10 0.12 -0.26 0.04 0.27 13 1 0.02 0.02 0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 14 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 15 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 16 16 0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 17 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.29 0.05 -0.34 0.32 0.10 0.21 -0.21 0.04 0.07 19 1 0.12 -0.43 0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 13 14 15 A A A Frequencies -- 448.0384 490.0982 558.0322 Red. masses -- 2.8205 4.8937 6.7866 Frc consts -- 0.3336 0.6925 1.2451 IR Inten -- 6.1295 0.6698 1.6893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 8 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 10 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 11 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 12 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 14 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 16 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 16 17 18 A A A Frequencies -- 702.7836 711.0978 747.8019 Red. masses -- 1.1915 2.2642 1.1285 Frc consts -- 0.3467 0.6746 0.3718 IR Inten -- 23.5602 0.2275 5.8934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 8 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 10 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 11 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 13 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 14 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 15 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5946 821.9267 853.9498 Red. masses -- 1.2638 5.8128 2.9235 Frc consts -- 0.4917 2.3137 1.2561 IR Inten -- 41.5299 3.1839 32.6694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 7 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 8 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 11 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 12 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 13 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 14 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0549 898.2362 948.7260 Red. masses -- 2.8924 1.9679 1.5132 Frc consts -- 1.3622 0.9355 0.8025 IR Inten -- 59.8567 43.4725 4.0278 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 2 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 5 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 7 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 8 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 9 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 11 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 12 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 13 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 14 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9843 962.0303 985.2712 Red. masses -- 1.5532 1.5213 1.6856 Frc consts -- 0.8416 0.8295 0.9641 IR Inten -- 3.9132 2.9308 2.9909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 -0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 0.05 0.09 -0.06 0.04 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 -0.01 0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 8 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 9 1 -0.23 0.09 0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 10 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 11 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 12 1 -0.06 0.16 0.21 -0.22 0.03 0.27 -0.21 0.10 0.34 13 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 14 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 28 29 30 A A A Frequencies -- 1037.4666 1054.7298 1106.1968 Red. masses -- 1.3555 1.2912 1.7958 Frc consts -- 0.8596 0.8463 1.2947 IR Inten -- 112.2601 6.2069 5.1997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 5 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 8 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 10 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 11 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 12 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 14 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 31 32 33 A A A Frequencies -- 1167.2131 1185.7525 1194.5080 Red. masses -- 1.3588 13.5010 1.0618 Frc consts -- 1.0907 11.1842 0.8927 IR Inten -- 6.2895 185.4331 2.8631 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 8 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 11 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 0.28 0.06 0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 13 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 14 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 15 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7802 1307.3447 1322.7421 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4695 20.3927 25.6631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 2 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 7 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 8 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 11 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 12 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 13 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 14 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2555 1382.5725 1446.6861 Red. masses -- 1.8925 1.9371 6.5328 Frc consts -- 2.0601 2.1816 8.0556 IR Inten -- 5.7131 10.9732 22.7587 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 8 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 9 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 10 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 11 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 12 1 0.20 0.04 0.12 -0.43 -0.20 -0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 14 1 -0.14 -0.11 -0.10 0.24 0.15 0.15 0.23 0.12 0.10 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.2396 1650.1294 1661.8540 Red. masses -- 8.4147 9.6651 9.8384 Frc consts -- 12.3022 15.5058 16.0089 IR Inten -- 116.1092 76.0982 9.7657 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 5 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 0.31 -0.18 0.25 7 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 8 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 10 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 11 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 13 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 14 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 43 44 45 A A A Frequencies -- 1735.5561 2708.0967 2717.0909 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7625 IR Inten -- 37.1576 39.7773 50.7802 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 0.56 0.06 0.56 -0.01 0.00 -0.01 8 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 0.01 0.00 10 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 11 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.08 0.02 12 1 -0.04 -0.18 0.03 0.00 0.01 0.00 -0.01 0.06 -0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 14 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 46 47 48 A A A Frequencies -- 2744.2751 2747.3631 2756.1461 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8842 53.2050 80.7466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 8 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.8250 2765.5251 2775.8952 Red. masses -- 1.0582 1.0732 1.0533 Frc consts -- 4.7556 4.8361 4.7822 IR Inten -- 212.4291 203.1464 125.1467 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 8 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 9 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 10 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 12 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 13 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 14 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.61 0.36 0.02 -0.25 0.15 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.921912225.981302619.60058 X 0.99948 0.01444 0.02898 Y -0.01347 0.99935 -0.03333 Z -0.02944 0.03293 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07954 0.03891 0.03306 Rotational constants (GHZ): 1.65737 0.81076 0.68894 1 imaginary frequencies ignored. Zero-point vibrational energy 346557.1 (Joules/Mol) 82.82912 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.35 121.05 165.68 254.27 322.27 (Kelvin) 349.17 424.69 438.48 501.81 604.76 625.47 644.63 705.14 802.88 1011.15 1023.11 1075.92 1169.14 1182.57 1228.64 1286.34 1292.36 1365.00 1379.76 1384.15 1417.58 1492.68 1517.52 1591.57 1679.36 1706.03 1718.63 1831.24 1880.98 1903.13 1955.66 1989.21 2081.46 2266.42 2374.17 2391.03 2497.07 3896.34 3909.28 3948.39 3952.84 3965.47 3973.65 3978.97 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126588 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.188 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.363 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721718D-44 -44.141633 -101.639865 Total V=0 0.373649D+17 16.572464 38.159508 Vib (Bot) 0.934609D-58 -58.029370 -133.617562 Vib (Bot) 1 0.325113D+01 0.512035 1.179003 Vib (Bot) 2 0.244614D+01 0.388481 0.894511 Vib (Bot) 3 0.177663D+01 0.249598 0.574720 Vib (Bot) 4 0.113776D+01 0.056049 0.129057 Vib (Bot) 5 0.881602D+00 -0.054727 -0.126014 Vib (Bot) 6 0.806968D+00 -0.093144 -0.214472 Vib (Bot) 7 0.646028D+00 -0.189749 -0.436913 Vib (Bot) 8 0.622346D+00 -0.205968 -0.474259 Vib (Bot) 9 0.529417D+00 -0.276202 -0.635979 Vib (Bot) 10 0.417637D+00 -0.379201 -0.873143 Vib (Bot) 11 0.399319D+00 -0.398681 -0.917996 Vib (Bot) 12 0.383360D+00 -0.416393 -0.958781 Vib (Bot) 13 0.338283D+00 -0.470720 -1.083873 Vib (Bot) 14 0.279052D+00 -0.554314 -1.276356 Vib (V=0) 0.483868D+03 2.684727 6.181812 Vib (V=0) 1 0.378935D+01 0.578565 1.332196 Vib (V=0) 2 0.299672D+01 0.476646 1.097518 Vib (V=0) 3 0.234565D+01 0.370263 0.852563 Vib (V=0) 4 0.174277D+01 0.241241 0.555478 Vib (V=0) 5 0.151352D+01 0.179988 0.414438 Vib (V=0) 6 0.144931D+01 0.161162 0.371090 Vib (V=0) 7 0.131692D+01 0.119558 0.275293 Vib (V=0) 8 0.129832D+01 0.113382 0.261071 Vib (V=0) 9 0.122820D+01 0.089271 0.205554 Vib (V=0) 10 0.115148D+01 0.061255 0.141044 Vib (V=0) 11 0.113989D+01 0.056862 0.130929 Vib (V=0) 12 0.113005D+01 0.053098 0.122263 Vib (V=0) 13 0.110368D+01 0.042845 0.098654 Vib (V=0) 14 0.107260D+01 0.030438 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902034D+06 5.955223 13.712408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000468 -0.000004444 0.000003290 2 6 -0.000003828 0.000004565 -0.000005712 3 6 0.000015280 -0.000012246 -0.000024821 4 6 0.000018494 0.000010277 -0.000004270 5 6 -0.000008473 -0.000000415 0.000009434 6 6 -0.000001253 0.000002863 0.000002580 7 1 0.000001732 -0.000001212 -0.000005681 8 1 -0.000001419 -0.000000005 0.000001570 9 1 0.000000926 0.000000414 -0.000001150 10 6 -0.000033071 -0.000019876 0.000032314 11 6 0.000005896 0.000009618 0.000016409 12 1 0.000001467 0.000000645 -0.000002316 13 1 0.000001705 0.000000310 -0.000002842 14 1 -0.000001146 0.000003388 -0.000000293 15 8 0.000008896 -0.000039618 -0.000007325 16 16 -0.000039489 0.000030396 0.000002745 17 8 0.000016105 0.000002460 -0.000007138 18 1 0.000018170 0.000012360 -0.000006633 19 1 -0.000000459 0.000000521 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039618 RMS 0.000013101 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035281 RMS 0.000010455 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04134 0.00569 0.00720 0.00855 0.01086 Eigenvalues --- 0.01743 0.01938 0.02223 0.02275 0.02325 Eigenvalues --- 0.02654 0.02794 0.03035 0.03348 0.04416 Eigenvalues --- 0.04699 0.06346 0.07708 0.08080 0.09200 Eigenvalues --- 0.10037 0.10325 0.10876 0.10939 0.11150 Eigenvalues --- 0.11335 0.14455 0.14791 0.14965 0.16513 Eigenvalues --- 0.20292 0.25755 0.26242 0.26276 0.26510 Eigenvalues --- 0.27069 0.27438 0.27629 0.28034 0.28981 Eigenvalues --- 0.31715 0.40336 0.42207 0.44218 0.47922 Eigenvalues --- 0.50035 0.63851 0.64173 0.69268 0.71114 Eigenvalues --- 0.94122 Eigenvectors required to have negative eigenvalues: R14 D28 D30 D20 D17 1 0.75801 -0.31645 -0.25896 0.22533 0.18572 R18 A29 R9 D29 R6 1 -0.15556 0.13641 -0.13091 0.11346 0.10640 Angle between quadratic step and forces= 61.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040746 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75967 -0.00003 0.00000 -0.00004 -0.00004 2.75963 R7 2.58598 0.00001 0.00000 0.00000 0.00000 2.58598 R8 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R9 2.59701 -0.00001 0.00000 0.00000 0.00000 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R14 3.97396 0.00001 0.00000 0.00017 0.00017 3.97413 R15 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R16 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R17 2.04794 0.00000 0.00000 0.00001 0.00001 2.04794 R18 2.74361 -0.00003 0.00000 -0.00006 -0.00006 2.74355 R19 2.69448 0.00000 0.00000 0.00003 0.00003 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A4 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A7 2.06085 0.00000 0.00000 0.00001 0.00001 2.06087 A8 2.10321 -0.00001 0.00000 -0.00003 -0.00003 2.10318 A9 2.11245 0.00001 0.00000 -0.00001 -0.00001 2.11244 A10 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.12214 -0.00002 0.00000 -0.00006 -0.00006 2.12208 A12 2.10220 0.00001 0.00000 0.00004 0.00004 2.10224 A13 2.12234 0.00000 0.00000 -0.00001 -0.00001 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A19 2.16414 0.00001 0.00000 0.00002 0.00002 2.16416 A20 1.70412 0.00003 0.00000 0.00016 0.00016 1.70428 A21 2.13303 -0.00002 0.00000 -0.00011 -0.00011 2.13293 A22 1.36489 -0.00002 0.00000 -0.00029 -0.00029 1.36460 A23 1.97856 0.00001 0.00000 0.00004 0.00004 1.97860 A24 1.74766 0.00001 0.00000 0.00052 0.00052 1.74819 A25 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A26 2.14323 0.00000 0.00000 -0.00004 -0.00004 2.14319 A27 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A28 2.11802 0.00002 0.00000 0.00015 0.00015 2.11817 A29 2.27727 -0.00001 0.00000 -0.00012 -0.00012 2.27715 D1 -0.02354 0.00000 0.00000 0.00019 0.00019 -0.02336 D2 3.12931 0.00000 0.00000 0.00011 0.00011 3.12942 D3 3.12575 0.00000 0.00000 0.00017 0.00017 3.12592 D4 -0.00458 0.00000 0.00000 0.00009 0.00009 -0.00449 D5 -0.00157 0.00000 0.00000 0.00003 0.00003 -0.00155 D6 -3.13790 0.00000 0.00000 -0.00005 -0.00005 -3.13795 D7 3.13262 0.00000 0.00000 0.00005 0.00005 3.13267 D8 -0.00370 0.00000 0.00000 -0.00003 -0.00003 -0.00373 D9 0.03453 0.00000 0.00000 -0.00040 -0.00040 0.03413 D10 3.05350 0.00000 0.00000 -0.00066 -0.00066 3.05284 D11 -3.11786 0.00000 0.00000 -0.00032 -0.00032 -3.11818 D12 -0.09888 0.00000 0.00000 -0.00058 -0.00058 -0.09946 D13 -0.02080 0.00000 0.00000 0.00039 0.00039 -0.02041 D14 2.99619 0.00000 0.00000 0.00030 0.00030 2.99649 D15 -3.03910 0.00001 0.00000 0.00065 0.00065 -3.03844 D16 -0.02211 0.00000 0.00000 0.00057 0.00057 -0.02154 D17 2.89219 -0.00001 0.00000 0.00005 0.00005 2.89224 D18 -1.97924 -0.00001 0.00000 -0.00020 -0.00020 -1.97943 D19 -0.10969 0.00001 0.00000 0.00052 0.00052 -0.10917 D20 -0.37568 -0.00001 0.00000 -0.00022 -0.00022 -0.37590 D21 1.03608 -0.00002 0.00000 -0.00047 -0.00047 1.03562 D22 2.90563 0.00001 0.00000 0.00025 0.00025 2.90588 D23 -0.00287 0.00000 0.00000 -0.00019 -0.00019 -0.00306 D24 3.14013 0.00000 0.00000 -0.00013 -0.00013 3.14000 D25 -3.02135 0.00001 0.00000 -0.00010 -0.00010 -3.02145 D26 0.12165 0.00001 0.00000 -0.00004 -0.00004 0.12161 D27 -3.06036 0.00000 0.00000 -0.00016 -0.00016 -3.06052 D28 0.47122 0.00000 0.00000 -0.00003 -0.00003 0.47120 D29 -0.04690 0.00000 0.00000 -0.00025 -0.00025 -0.04716 D30 -2.79850 0.00000 0.00000 -0.00012 -0.00012 -2.79862 D31 0.01474 0.00000 0.00000 -0.00002 -0.00002 0.01472 D32 -3.13233 0.00000 0.00000 0.00006 0.00006 -3.13227 D33 -3.12832 0.00000 0.00000 -0.00008 -0.00008 -3.12840 D34 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D35 -0.69706 -0.00003 0.00000 -0.00022 -0.00022 -0.69728 D36 1.45407 -0.00002 0.00000 -0.00024 -0.00024 1.45384 D37 -2.87478 -0.00001 0.00000 -0.00031 -0.00031 -2.87509 D38 1.78205 -0.00004 0.00000 -0.00050 -0.00050 1.78155 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-4.561813D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4604 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(10,15) 2.1029 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0837 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4519 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2223 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8867 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8896 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6836 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9635 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0781 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5048 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0347 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5731 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5897 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4474 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.601 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0385 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3605 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8147 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6621 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5225 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.996 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6388 -DE/DX = 0.0 ! ! A21 A(3,10,18) 122.2137 -DE/DX = 0.0 ! ! A22 A(7,10,15) 78.2022 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.363 -DE/DX = 0.0 ! ! A24 A(15,10,18) 100.1338 -DE/DX = 0.0 ! ! A25 A(4,11,14) 121.3438 -DE/DX = 0.0 ! ! A26 A(4,11,19) 122.798 -DE/DX = 0.0 ! ! A27 A(14,11,19) 112.4725 -DE/DX = 0.0 ! ! A28 A(10,15,16) 121.3537 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4782 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3489 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2963 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.0924 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2624 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0902 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7882 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4858 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2122 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9782 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9528 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6401 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6654 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1917 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6692 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.1274 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2665 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.7104 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -113.4018 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -6.2847 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.5247 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 59.3631 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 166.4802 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1643 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9162 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1107 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9698 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.3457 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 26.9991 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.6874 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -160.3425 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8446 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4692 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2394 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4468 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) -39.9385 -DE/DX = 0.0 ! ! D36 D(7,10,15,16) 83.3121 -DE/DX = 0.0 ! ! D37 D(18,10,15,16) -164.7129 -DE/DX = 0.0 ! ! 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YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 18:53:25 2018.