Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3936. 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 09-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity gfpr int integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=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 S 0.3582 -0.34205 0.0564 O 1.03015 -0.34022 -1.20075 O 1.03119 -0.34026 1.313 C -2.91976 0.41558 0.00044 C -2.89813 -0.99987 0.00044 H -4.17939 2.1698 0.00016 C -4.16031 1.08026 0.00017 C -4.11696 -1.70312 0.00021 C -5.33761 -1.02934 -0.00004 C -5.35934 0.36887 -0.00006 H -4.10335 -2.79267 0.00023 H -6.27029 -1.5906 -0.0002 H -6.30912 0.90082 -0.00026 C -1.65411 -1.7882 0.00071 H -1.48216 -2.37833 0.89874 H -1.48226 -2.37913 -0.89682 C -1.70173 1.23578 0.00076 H -1.51529 1.811 0.90081 H -1.5154 1.81187 -0.89876 Add virtual bond connecting atoms C14 and S1 Dist= 4.68D+00. Add virtual bond connecting atoms C17 and S1 Dist= 4.90D+00. The following ModRedundant input section has been read: B 1 14 F B 1 17 A GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4255 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4255 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.4787 frozen, calculate D2E/DX2 analyt! ! R4 R(1,17) 2.5954 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4156 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.4074 calculate D2E/DX2 analytically ! ! R7 R(4,17) 1.4684 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.4072 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.4728 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3942 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3943 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.0896 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3984 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0886 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0882 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0882 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0843 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.7031 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.3233 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.7598 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 113.8178 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 113.1324 calculate D2E/DX2 analytically ! ! A6 A(14,1,17) 73.1333 calculate D2E/DX2 analytically ! ! A7 A(5,4,7) 119.0574 calculate D2E/DX2 analytically ! ! A8 A(5,4,17) 123.0802 calculate D2E/DX2 analytically ! ! A9 A(7,4,17) 117.8624 calculate D2E/DX2 analytically ! ! A10 A(4,5,8) 119.1089 calculate D2E/DX2 analytically ! ! A11 A(4,5,14) 123.2377 calculate D2E/DX2 analytically ! ! A12 A(8,5,14) 117.6534 calculate D2E/DX2 analytically ! ! A13 A(4,7,6) 119.1852 calculate D2E/DX2 analytically ! ! A14 A(4,7,10) 121.1371 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 119.6777 calculate D2E/DX2 analytically ! ! A16 A(5,8,9) 121.1178 calculate D2E/DX2 analytically ! ! A17 A(5,8,11) 119.2688 calculate D2E/DX2 analytically ! ! A18 A(9,8,11) 119.6134 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 119.7885 calculate D2E/DX2 analytically ! ! A20 A(8,9,12) 120.0636 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 120.1479 calculate D2E/DX2 analytically ! ! A22 A(7,10,9) 119.7904 calculate D2E/DX2 analytically ! ! A23 A(7,10,13) 120.0669 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 120.1427 calculate D2E/DX2 analytically ! ! A25 A(1,14,5) 111.9291 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 99.7621 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 101.9548 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 115.0802 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 115.081 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 111.172 calculate D2E/DX2 analytically ! ! A31 A(1,17,4) 108.5894 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 99.6853 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 101.7942 calculate D2E/DX2 analytically ! ! A34 A(4,17,18) 116.0469 calculate D2E/DX2 analytically ! ! A35 A(4,17,19) 116.0472 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 112.1611 calculate D2E/DX2 analytically ! ! D1 D(2,1,14,5) -107.6163 calculate D2E/DX2 analytically ! ! D2 D(2,1,14,15) 130.1803 calculate D2E/DX2 analytically ! ! D3 D(2,1,14,16) 15.9109 calculate D2E/DX2 analytically ! ! D4 D(3,1,14,5) 106.954 calculate D2E/DX2 analytically ! ! D5 D(3,1,14,15) -15.2493 calculate D2E/DX2 analytically ! ! D6 D(3,1,14,16) -129.5188 calculate D2E/DX2 analytically ! ! D7 D(17,1,14,5) -1.4007 calculate D2E/DX2 analytically ! ! D8 D(17,1,14,15) -123.6041 calculate D2E/DX2 analytically ! ! D9 D(17,1,14,16) 122.1265 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,4) 108.3169 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) -129.8547 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) -14.6054 calculate D2E/DX2 analytically ! ! D13 D(3,1,17,4) -107.8562 calculate D2E/DX2 analytically ! ! D14 D(3,1,17,18) 13.9722 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,19) 129.2214 calculate D2E/DX2 analytically ! ! D16 D(14,1,17,4) 1.3732 calculate D2E/DX2 analytically ! ! D17 D(14,1,17,18) 123.2016 calculate D2E/DX2 analytically ! ! D18 D(14,1,17,19) -121.5491 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,8) -0.0017 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,14) -179.9996 calculate D2E/DX2 analytically ! ! D21 D(17,4,5,8) 179.9956 calculate D2E/DX2 analytically ! ! D22 D(17,4,5,14) -0.0023 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,6) -179.9994 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) 0.0009 calculate D2E/DX2 analytically ! ! D25 D(17,4,7,6) 0.0032 calculate D2E/DX2 analytically ! ! D26 D(17,4,7,10) -179.9965 calculate D2E/DX2 analytically ! ! D27 D(5,4,17,1) -1.2838 calculate D2E/DX2 analytically ! ! D28 D(5,4,17,18) -112.5035 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,19) 112.5703 calculate D2E/DX2 analytically ! ! D30 D(7,4,17,1) 178.7134 calculate D2E/DX2 analytically ! ! D31 D(7,4,17,18) 67.4938 calculate D2E/DX2 analytically ! ! D32 D(7,4,17,19) -67.4324 calculate D2E/DX2 analytically ! ! D33 D(4,5,8,9) 0.0013 calculate D2E/DX2 analytically ! ! D34 D(4,5,8,11) -179.9986 calculate D2E/DX2 analytically ! ! D35 D(14,5,8,9) 179.9993 calculate D2E/DX2 analytically ! ! D36 D(14,5,8,11) -0.0006 calculate D2E/DX2 analytically ! ! D37 D(4,5,14,1) 1.3769 calculate D2E/DX2 analytically ! ! D38 D(4,5,14,15) 114.3454 calculate D2E/DX2 analytically ! ! D39 D(4,5,14,16) -114.4063 calculate D2E/DX2 analytically ! ! D40 D(8,5,14,1) -178.6211 calculate D2E/DX2 analytically ! ! D41 D(8,5,14,15) -65.6526 calculate D2E/DX2 analytically ! ! D42 D(8,5,14,16) 65.5958 calculate D2E/DX2 analytically ! ! D43 D(4,7,10,9) 0.0003 calculate D2E/DX2 analytically ! ! D44 D(4,7,10,13) 179.9999 calculate D2E/DX2 analytically ! ! D45 D(6,7,10,9) -179.9994 calculate D2E/DX2 analytically ! ! D46 D(6,7,10,13) 0.0001 calculate D2E/DX2 analytically ! ! D47 D(5,8,9,10) -0.0001 calculate D2E/DX2 analytically ! ! D48 D(5,8,9,12) -179.9996 calculate D2E/DX2 analytically ! ! D49 D(11,8,9,10) 179.9999 calculate D2E/DX2 analytically ! ! D50 D(11,8,9,12) 0.0003 calculate D2E/DX2 analytically ! ! D51 D(8,9,10,7) -0.0007 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,13) 179.9997 calculate D2E/DX2 analytically ! ! D53 D(12,9,10,7) 179.9988 calculate D2E/DX2 analytically ! ! D54 D(12,9,10,13) -0.0007 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.358199 -0.342048 0.056401 2 8 0 1.030153 -0.340219 -1.200753 3 8 0 1.031193 -0.340262 1.313002 4 6 0 -2.919757 0.415585 0.000435 5 6 0 -2.898130 -0.999870 0.000435 6 1 0 -4.179389 2.169803 0.000163 7 6 0 -4.160310 1.080262 0.000174 8 6 0 -4.116959 -1.703115 0.000210 9 6 0 -5.337606 -1.029338 -0.000038 10 6 0 -5.359339 0.368871 -0.000064 11 1 0 -4.103353 -2.792674 0.000232 12 1 0 -6.270293 -1.590604 -0.000204 13 1 0 -6.309123 0.900823 -0.000262 14 6 0 -1.654114 -1.788200 0.000705 15 1 0 -1.482156 -2.378329 0.898738 16 1 0 -1.482261 -2.379132 -0.896816 17 6 0 -1.701728 1.235783 0.000755 18 1 0 -1.515287 1.810997 0.900813 19 1 0 -1.515401 1.811875 -0.898760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425469 0.000000 3 O 1.425472 2.513755 0.000000 4 C 3.364838 4.197128 4.231329 0.000000 5 C 3.322580 4.160457 4.194936 1.415620 0.000000 6 H 5.186739 5.906076 5.930779 2.159619 3.418838 7 C 4.737410 5.513701 5.540136 1.407397 2.433115 8 C 4.677895 5.458256 5.484912 2.433553 1.407159 9 C 5.737399 6.516514 6.539151 2.816700 2.439654 10 C 5.761843 6.539883 6.562462 2.440029 2.816203 11 H 5.090596 5.814618 5.839627 3.419624 2.160257 12 H 6.745295 7.503419 7.523268 3.905238 3.423514 13 H 6.782413 7.539651 7.559444 3.423924 3.904806 14 C 2.478681 3.278024 3.321072 2.541362 1.472766 15 H 2.871041 3.856611 3.262247 3.267966 2.170733 16 H 2.906136 3.249887 3.918895 3.268317 2.170739 17 C 2.595370 3.374993 3.416836 1.468441 2.535650 18 H 2.976337 3.939997 3.358925 2.174946 3.259434 19 H 3.010331 3.347022 4.001090 2.174947 3.259816 6 7 8 9 10 6 H 0.000000 7 C 1.089708 0.000000 8 C 3.873421 2.783715 0.000000 9 C 3.402348 2.415872 1.394258 0.000000 10 C 2.153053 1.394184 2.415913 1.398378 0.000000 11 H 4.963059 3.873355 1.089644 2.152379 3.401892 12 H 4.302620 3.403756 2.156271 1.088542 2.160875 13 H 2.479128 2.156292 3.403833 2.160872 1.088606 14 C 4.694976 3.809080 2.464314 3.760849 4.287382 15 H 5.363582 4.465622 2.864516 4.182352 4.836063 16 H 5.363943 4.465864 2.864138 4.182086 4.836054 17 C 2.647867 2.463496 3.804006 4.283735 3.758943 18 H 2.835022 2.888126 4.464165 4.846561 4.203337 19 H 2.834256 2.887713 4.464460 4.846591 4.203067 11 12 13 14 15 11 H 0.000000 12 H 2.478024 0.000000 13 H 4.302016 2.491730 0.000000 14 C 2.647214 4.620406 5.375868 0.000000 15 H 2.801726 4.935065 5.904291 1.088249 0.000000 16 H 2.801042 4.934667 5.904279 1.088245 1.795554 17 C 4.690018 5.372174 4.619555 3.024358 3.730468 18 H 5.357510 5.915471 4.961977 3.712639 4.189458 19 H 5.357943 5.915510 4.961561 3.713330 4.559596 16 17 18 19 16 H 0.000000 17 C 3.731141 0.000000 18 H 4.559577 1.084314 0.000000 19 H 4.191138 1.084309 1.799573 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.330421 -0.007960 0.011095 2 8 0 2.989022 -0.001013 -1.253088 3 8 0 3.016623 -0.001347 1.260516 4 6 0 -0.953455 0.725422 -0.010086 5 6 0 -0.921366 -0.689834 -0.010593 6 1 0 -2.225953 2.470278 0.003295 7 6 0 -2.198821 1.380908 0.002890 8 6 0 -2.134897 -1.402072 0.001920 9 6 0 -3.360426 -0.737339 0.014701 10 6 0 -3.392494 0.660671 0.015180 11 1 0 -2.113238 -2.491501 0.001584 12 1 0 -4.288888 -1.305486 0.024279 13 1 0 -4.346133 1.185586 0.025121 14 6 0 0.328377 -1.468944 -0.023622 15 1 0 0.514172 -2.057892 0.872428 16 1 0 0.495101 -2.058483 -0.923025 17 6 0 0.258413 1.554604 -0.022474 18 1 0 0.450097 2.131074 0.875677 19 1 0 0.430961 2.132164 -0.923794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3815139 0.5195662 0.4691275 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 4.403856825338 -0.015041636512 0.020966097713 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 5.648432457224 -0.001914620590 -2.367993133252 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 5.700591699254 -0.002544810456 2.382029379822 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 -1.801768182772 1.370849129919 -0.019060718574 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 -1.741129212879 -1.303597847744 -0.020018739318 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 H6 Shell 6 S 6 bf 26 - 26 -4.206440818679 4.668149695008 0.006226449086 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 C7 Shell 7 SP 6 bf 27 - 30 -4.155169120970 2.609538474945 0.005461252450 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 31 - 34 -4.034371188502 -2.649532236915 0.003628972239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 35 - 38 -6.350285229455 -1.393368716785 0.027781461594 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 C10 Shell 10 SP 6 bf 39 - 42 -6.410884094060 1.248487459836 0.028686056899 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 H11 Shell 11 S 6 bf 43 - 43 -3.993440630837 -4.708253946129 0.002993824997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 -8.104824356034 -2.467010854614 0.045880525110 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 45 - 45 -8.213001577920 2.240432573648 0.047472430747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 0.620542858518 -2.775902723557 -0.044638814771 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 0.971644702658 -3.888853004363 1.648650269967 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 0.935604729093 -3.889969401458 -1.744263803059 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.488330254469 2.937775416953 -0.042469463727 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.850559850201 4.027145954880 1.654790190058 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 0.814399138190 4.029206875671 -1.745717463616 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 325.1058030284 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) = 0.829805994705E-01 A.U. after 23 cycles NFock= 22 Conv=0.97D-08 -V/T= 1.0024 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=1.42D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=9.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=2.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.72D-05 Max=1.11D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.65D-07 Max=7.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.11D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.42D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.94D-09 Max=6.25D-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 -- -1.19770 -1.10591 -1.10184 -0.99116 -0.98400 Alpha occ. eigenvalues -- -0.88200 -0.84477 -0.77826 -0.74716 -0.72572 Alpha occ. eigenvalues -- -0.62778 -0.57909 -0.57657 -0.56903 -0.55908 Alpha occ. eigenvalues -- -0.55526 -0.54179 -0.53354 -0.52202 -0.51803 Alpha occ. eigenvalues -- -0.46738 -0.45725 -0.45708 -0.45192 -0.44802 Alpha occ. eigenvalues -- -0.38437 -0.35822 -0.34538 -0.30490 Alpha virt. eigenvalues -- -0.08816 -0.00820 0.00570 0.00733 0.04904 Alpha virt. eigenvalues -- 0.08730 0.09063 0.13966 0.14943 0.16877 Alpha virt. eigenvalues -- 0.17654 0.17750 0.17962 0.18595 0.20299 Alpha virt. eigenvalues -- 0.20321 0.20808 0.21088 0.21967 0.22116 Alpha virt. eigenvalues -- 0.22257 0.22350 0.22981 0.25736 0.25820 Alpha virt. eigenvalues -- 0.26136 0.27612 0.30503 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19770 -1.10591 -1.10184 -0.99116 -0.98400 1 1 S 1S 0.61698 0.00398 0.00758 -0.03634 0.00066 2 1PX 0.23465 -0.00427 -0.01788 0.06192 -0.00126 3 1PY -0.00024 0.00002 -0.00062 0.00430 -0.02526 4 1PZ 0.00018 -0.46737 0.01102 -0.00134 0.00002 5 1D 0 0.08864 0.00227 -0.00153 0.00687 -0.00012 6 1D+1 0.00194 -0.10032 0.00238 -0.00033 0.00001 7 1D-1 -0.00003 -0.00088 0.00002 -0.00001 0.00001 8 1D+2 0.02284 -0.00094 0.00029 0.00012 0.00003 9 1D-2 0.00056 0.00001 0.00009 -0.00056 0.00239 10 2 O 1S 0.44851 0.59199 -0.02033 0.03341 -0.00094 11 1PX -0.09713 -0.11463 0.00045 0.01027 -0.00023 12 1PY -0.00182 -0.00156 -0.00007 0.00099 -0.00609 13 1PZ 0.25039 0.15696 -0.00590 0.00678 -0.00013 14 3 O 1S 0.45505 -0.58804 0.00761 0.02957 -0.00087 15 1PX -0.10413 0.11694 -0.00490 0.01045 -0.00024 16 1PY -0.00179 0.00150 -0.00014 0.00099 -0.00606 17 1PZ -0.24996 0.15133 -0.00131 -0.00617 0.00012 18 4 C 1S 0.00454 0.00975 0.38568 -0.32963 -0.31234 19 1PX 0.00562 -0.00164 -0.10010 -0.13491 0.03574 20 1PY -0.00098 -0.00165 -0.06515 0.04895 -0.20602 21 1PZ 0.00000 -0.00197 0.00120 0.00119 -0.00050 22 5 C 1S 0.00502 0.00988 0.38689 -0.36118 0.26931 23 1PX 0.00629 -0.00166 -0.10324 -0.12983 -0.03986 24 1PY 0.00082 0.00148 0.05957 -0.03181 -0.21566 25 1PZ 0.00001 -0.00224 0.00126 0.00110 0.00048 26 6 H 1S -0.00017 0.00241 0.10683 0.01958 -0.18332 27 7 C 1S -0.00091 0.00812 0.36152 0.08231 -0.39802 28 1PX 0.00091 0.00062 0.01443 -0.19943 -0.06591 29 1PY 0.00021 -0.00302 -0.13369 -0.03756 -0.00197 30 1PZ 0.00000 -0.00039 -0.00011 0.00203 0.00063 31 8 C 1S -0.00089 0.00820 0.36310 0.04081 0.40355 32 1PX 0.00105 0.00052 0.00868 -0.20791 0.04266 33 1PY -0.00022 0.00304 0.13420 0.02837 0.00228 34 1PZ 0.00000 -0.00044 -0.00001 0.00212 -0.00039 35 9 C 1S -0.00137 0.00749 0.34764 0.37690 0.18624 36 1PX -0.00038 0.00265 0.11735 -0.01339 0.08399 37 1PY -0.00014 0.00147 0.06820 0.09431 -0.11374 38 1PZ 0.00001 -0.00011 -0.00118 0.00016 -0.00087 39 10 C 1S -0.00133 0.00747 0.34716 0.39314 -0.14414 40 1PX -0.00038 0.00271 0.12007 -0.00092 -0.08037 41 1PY 0.00014 -0.00136 -0.06311 -0.08274 -0.12697 42 1PZ 0.00001 -0.00010 -0.00123 0.00001 0.00081 43 11 H 1S -0.00009 0.00246 0.10765 0.00039 0.18495 44 12 H 1S -0.00040 0.00210 0.09948 0.15310 0.07946 45 13 H 1S -0.00039 0.00210 0.09927 0.15992 -0.06181 46 14 C 1S 0.02322 0.00493 0.12376 -0.31728 0.26214 47 1PX 0.01891 -0.00108 -0.07451 0.09043 -0.09211 48 1PY 0.01087 0.00157 0.03797 -0.05394 -0.01106 49 1PZ 0.00030 -0.01012 0.00115 -0.00146 0.00121 50 15 H 1S 0.01159 -0.00375 0.04603 -0.12793 0.11876 51 16 H 1S 0.01106 0.00743 0.04561 -0.12733 0.11838 52 17 C 1S 0.01811 0.00447 0.12220 -0.28349 -0.29179 53 1PX 0.01497 -0.00119 -0.07248 0.07761 0.10198 54 1PY -0.00936 -0.00157 -0.04184 0.05931 0.00204 55 1PZ 0.00022 -0.00788 0.00104 -0.00119 -0.00130 56 18 H 1S 0.00904 -0.00278 0.04460 -0.11221 -0.12854 57 19 H 1S 0.00863 0.00607 0.04426 -0.11175 -0.12819 6 7 8 9 10 O O O O O Eigenvalues -- -0.88200 -0.84477 -0.77826 -0.74716 -0.72572 1 1 S 1S 0.01084 0.12516 0.01419 0.50748 -0.04444 2 1PX -0.01135 -0.10748 -0.00386 -0.09133 -0.00127 3 1PY -0.05629 -0.00632 -0.00379 -0.01213 -0.09574 4 1PZ 0.00011 0.00103 0.00011 0.00254 -0.00027 5 1D 0 -0.00128 -0.01225 -0.00100 -0.01086 0.00014 6 1D+1 0.00005 0.00025 -0.00003 -0.00002 0.00004 7 1D-1 0.00006 0.00002 0.00001 0.00002 0.00014 8 1D+2 -0.00010 -0.00335 -0.00199 -0.00611 0.00033 9 1D-2 0.00536 0.00072 0.00017 0.00045 0.00490 10 2 O 1S -0.00932 -0.10092 -0.01602 -0.49294 0.04627 11 1PX -0.00333 -0.03863 -0.00457 -0.15407 0.01279 12 1PY -0.01609 -0.00218 -0.00163 -0.00616 -0.04220 13 1PZ 0.00043 0.01344 0.00529 0.25289 -0.02864 14 3 O 1S -0.00894 -0.09818 -0.01610 -0.49465 0.04675 15 1PX -0.00332 -0.03867 -0.00474 -0.16155 0.01376 16 1PY -0.01597 -0.00215 -0.00161 -0.00612 -0.04196 17 1PZ -0.00043 -0.01311 -0.00527 -0.25161 0.02861 18 4 C 1S -0.12204 -0.12152 -0.21016 0.01937 0.21341 19 1PX -0.14792 0.23740 -0.10343 -0.06429 -0.14075 20 1PY -0.08580 0.11294 0.31206 -0.03808 0.12519 21 1PZ 0.00143 -0.00218 0.00104 0.00140 0.00133 22 5 C 1S 0.10801 -0.13599 -0.21856 -0.02468 -0.20924 23 1PX 0.15949 0.23455 -0.08959 -0.04698 0.14011 24 1PY -0.08759 -0.09225 -0.31123 0.06356 0.12987 25 1PZ -0.00153 -0.00216 0.00083 0.00134 -0.00140 26 6 H 1S 0.11323 -0.04907 0.26099 0.00146 0.05171 27 7 C 1S 0.25988 -0.16767 0.32080 0.03709 0.11966 28 1PX -0.18832 -0.10796 -0.02571 0.02449 0.29814 29 1PY -0.00998 0.03816 0.19417 -0.02346 0.00471 30 1PZ 0.00196 0.00118 0.00032 -0.00001 -0.00312 31 8 C 1S -0.26461 -0.15867 0.31938 0.02140 -0.12784 32 1PX 0.18096 -0.12154 -0.02426 -0.03474 -0.29508 33 1PY -0.00460 -0.04352 -0.19619 0.02292 -0.00844 34 1PZ -0.00187 0.00132 0.00027 0.00064 0.00305 35 9 C 1S -0.26131 0.25831 -0.10614 -0.00770 0.25843 36 1PX -0.07012 -0.16251 0.14315 0.04705 -0.07486 37 1PY 0.18757 0.09761 -0.20584 -0.03438 -0.16858 38 1PZ 0.00074 0.00173 -0.00151 -0.00040 0.00077 39 10 C 1S 0.27592 0.24167 -0.11169 -0.05798 -0.25421 40 1PX 0.05529 -0.15960 0.13445 0.05614 0.07408 41 1PY 0.18593 -0.11645 0.20841 0.00317 -0.17101 42 1PZ -0.00054 0.00167 -0.00137 -0.00050 -0.00081 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0.95282 25 1PZ 0.98887 26 6 H 1S 0.84855 27 7 C 1S 1.10738 28 1PX 0.96943 29 1PY 1.07060 30 1PZ 1.02589 31 8 C 1S 1.10706 32 1PX 0.97014 33 1PY 1.06975 34 1PZ 1.02709 35 9 C 1S 1.10391 36 1PX 1.03585 37 1PY 0.99927 38 1PZ 1.00373 39 10 C 1S 1.10403 40 1PX 1.03984 41 1PY 0.99551 42 1PZ 1.00296 43 11 H 1S 0.84906 44 12 H 1S 0.85273 45 13 H 1S 0.85271 46 14 C 1S 1.16128 47 1PX 1.05618 48 1PY 1.08701 49 1PZ 1.15517 50 15 H 1S 0.84180 51 16 H 1S 0.83928 52 17 C 1S 1.15997 53 1PX 1.05776 54 1PY 1.08025 55 1PZ 1.15172 56 18 H 1S 0.84270 57 19 H 1S 0.84055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.387224 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.684462 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.683560 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.967450 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.968142 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.173306 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.174032 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.142766 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142346 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849060 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852729 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852706 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.459636 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841799 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839277 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.449704 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842702 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840549 Mulliken charges: 1 1 S 1.612776 2 O -0.684462 3 O -0.683560 4 C 0.032550 5 C 0.031858 6 H 0.151449 7 C -0.173306 8 C -0.174032 9 C -0.142766 10 C -0.142346 11 H 0.150940 12 H 0.147271 13 H 0.147294 14 C -0.459636 15 H 0.158201 16 H 0.160723 17 C -0.449704 18 H 0.157298 19 H 0.159451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.612776 2 O -0.684462 3 O -0.683560 4 C 0.032550 5 C 0.031858 7 C -0.021857 8 C -0.023092 9 C 0.004505 10 C 0.004948 14 C -0.140711 17 C -0.132955 APT charges: 1 1 S 1.612776 2 O -0.684462 3 O -0.683560 4 C 0.032550 5 C 0.031858 6 H 0.151449 7 C -0.173306 8 C -0.174032 9 C -0.142766 10 C -0.142346 11 H 0.150940 12 H 0.147271 13 H 0.147294 14 C -0.459636 15 H 0.158201 16 H 0.160723 17 C -0.449704 18 H 0.157298 19 H 0.159451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.612776 2 O -0.684462 3 O -0.683560 4 C 0.032550 5 C 0.031858 7 C -0.021857 8 C -0.023092 9 C 0.004505 10 C 0.004948 14 C -0.140711 17 C -0.132955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1894 Y= -0.1172 Z= 0.0883 Tot= 3.1927 N-N= 3.251058030284D+02 E-N=-5.788276428496D+02 KE=-3.398751366516D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.197705 -0.896963 2 O -1.105912 -0.852242 3 O -1.101841 -1.107871 4 O -0.991159 -1.002066 5 O -0.983997 -0.999161 6 O -0.881998 -0.899170 7 O -0.844774 -0.854970 8 O -0.778260 -0.775519 9 O -0.747159 -0.601647 10 O -0.725719 -0.729337 11 O -0.627781 -0.623021 12 O -0.579092 -0.566229 13 O -0.576569 -0.493656 14 O -0.569030 -0.514897 15 O -0.559080 -0.414133 16 O -0.555258 -0.426943 17 O -0.541791 -0.389013 18 O -0.533538 -0.559043 19 O -0.522023 -0.510470 20 O -0.518027 -0.496726 21 O -0.467384 -0.468474 22 O -0.457255 -0.263054 23 O -0.457084 -0.441520 24 O -0.451917 -0.259245 25 O -0.448022 -0.438518 26 O -0.384371 -0.294262 27 O -0.358224 -0.393017 28 O -0.345376 -0.390838 29 O -0.304898 -0.331750 30 V -0.088163 -0.288169 31 V -0.008196 -0.138585 32 V 0.005701 -0.282834 33 V 0.007334 -0.284864 34 V 0.049040 -0.077583 35 V 0.087302 -0.047677 36 V 0.090628 -0.241325 37 V 0.139661 -0.200129 38 V 0.149432 -0.199474 39 V 0.168768 -0.241236 40 V 0.176536 -0.172569 41 V 0.177498 -0.200953 42 V 0.179619 -0.185427 43 V 0.185945 -0.197036 44 V 0.202986 -0.248733 45 V 0.203207 -0.244346 46 V 0.208077 -0.245792 47 V 0.210881 -0.247107 48 V 0.219669 -0.256964 49 V 0.221163 -0.234458 50 V 0.222574 -0.247105 51 V 0.223500 -0.218416 52 V 0.229813 -0.211236 53 V 0.257361 -0.113056 54 V 0.258204 -0.093011 55 V 0.261360 -0.099287 56 V 0.276118 -0.059830 57 V 0.305032 -0.015998 Total kinetic energy from orbitals=-3.398751366516D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 139.405 -5.946 140.094 0.756 -0.057 46.446 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 16 -0.088094685 0.002371584 -0.004901534 2 8 -0.004894928 -0.000961884 0.002765434 3 8 -0.006062159 -0.001057445 -0.002247513 4 6 0.017029131 0.001112389 -0.000050035 5 6 0.018560773 -0.000317359 -0.000049125 6 1 -0.000161400 -0.000172517 -0.000010471 7 6 -0.000051086 0.000758766 0.000026345 8 6 0.000011094 -0.000715291 0.000023338 9 6 0.000173913 0.000318965 0.000000727 10 6 0.000141079 -0.000279268 0.000001698 11 1 -0.000130001 0.000159869 -0.000011449 12 1 0.000098613 -0.000019790 -0.000005206 13 1 0.000111114 0.000017311 -0.000005350 14 6 0.023233301 0.014218298 0.002582830 15 1 0.004614873 0.006827950 -0.001111410 16 1 0.005568148 0.007745772 0.000948633 17 6 0.019101384 -0.016052102 0.002198084 18 1 0.004989224 -0.006610990 -0.000756936 19 1 0.005761612 -0.007344257 0.000601940 ------------------------------------------------------------------- Cartesian Forces: Max 0.088094685 RMS 0.013374995 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058817996 RMS 0.008589351 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03749 -0.00577 0.00315 0.00716 0.00781 Eigenvalues --- 0.01143 0.01231 0.01693 0.01751 0.01904 Eigenvalues --- 0.02420 0.02659 0.02663 0.02701 0.02745 Eigenvalues --- 0.02905 0.02967 0.03108 0.04535 0.04955 Eigenvalues --- 0.05058 0.05381 0.06177 0.08654 0.10852 Eigenvalues --- 0.10910 0.11097 0.11203 0.12517 0.14960 Eigenvalues --- 0.15184 0.15972 0.23388 0.25107 0.25288 Eigenvalues --- 0.26063 0.26365 0.26571 0.26672 0.27699 Eigenvalues --- 0.28123 0.37131 0.38358 0.47349 0.49511 Eigenvalues --- 0.51423 0.52490 0.53278 0.53769 0.68361 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 A25 A6 D31 D28 1 0.93809 0.16469 -0.13302 0.08589 0.08517 A26 A27 D29 D32 A31 1 -0.08422 -0.07911 -0.07566 -0.07495 -0.06759 RFO step: Lambda0=3.679198595D-02 Lambda=-1.87029575D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.04986797 RMS(Int)= 0.00377063 Iteration 2 RMS(Cart)= 0.00455096 RMS(Int)= 0.00109940 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00109938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109938 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69375 -0.00475 0.00000 -0.00400 -0.00400 2.68975 R2 2.69375 -0.00484 0.00000 -0.00482 -0.00482 2.68893 R3 4.68403 -0.05882 0.00000 0.00000 0.00000 4.68403 R4 4.90454 -0.05579 0.00000 0.23197 0.23183 5.13637 R5 2.67513 0.00125 0.00000 0.00717 0.00720 2.68233 R6 2.65960 0.00020 0.00000 0.00370 0.00367 2.66326 R7 2.77495 -0.01502 0.00000 -0.02880 -0.02881 2.74614 R8 2.65915 0.00019 0.00000 0.00456 0.00453 2.66368 R9 2.78312 -0.01501 0.00000 -0.02406 -0.02394 2.75918 R10 2.05925 -0.00017 0.00000 0.00045 0.00045 2.05970 R11 2.63463 -0.00028 0.00000 -0.00178 -0.00175 2.63288 R12 2.63477 -0.00018 0.00000 -0.00182 -0.00178 2.63298 R13 2.05913 -0.00016 0.00000 0.00061 0.00061 2.05974 R14 2.64255 -0.00029 0.00000 -0.00089 -0.00083 2.64172 R15 2.05705 -0.00007 0.00000 0.00019 0.00019 2.05723 R16 2.05717 -0.00009 0.00000 -0.00008 -0.00008 2.05708 R17 2.05649 -0.00389 0.00000 -0.00563 -0.00563 2.05086 R18 2.05649 -0.00411 0.00000 -0.00843 -0.00843 2.04806 R19 2.04906 -0.00328 0.00000 -0.00940 -0.00940 2.03966 R20 2.04905 -0.00341 0.00000 -0.01216 -0.01216 2.03689 A1 2.15903 0.00625 0.00000 0.02928 0.02890 2.18793 A2 1.94296 -0.00431 0.00000 -0.03180 -0.03141 1.91155 A3 1.93312 -0.00379 0.00000 -0.01635 -0.01664 1.91648 A4 1.98649 -0.00580 0.00000 -0.00462 -0.00475 1.98174 A5 1.97453 -0.00520 0.00000 0.02153 0.02120 1.99573 A6 1.27642 0.01579 0.00000 -0.02151 -0.02249 1.25393 A7 2.07794 0.00006 0.00000 -0.00245 -0.00239 2.07555 A8 2.14816 0.00109 0.00000 0.01338 0.01286 2.16101 A9 2.05709 -0.00115 0.00000 -0.01093 -0.01055 2.04653 A10 2.07884 -0.00045 0.00000 -0.00683 -0.00680 2.07204 A11 2.15090 0.00225 0.00000 0.02225 0.02188 2.17279 A12 2.05344 -0.00179 0.00000 -0.01542 -0.01516 2.03828 A13 2.08017 0.00023 0.00000 -0.00375 -0.00371 2.07647 A14 2.11424 -0.00012 0.00000 0.00560 0.00550 2.11974 A15 2.08877 -0.00011 0.00000 -0.00185 -0.00181 2.08696 A16 2.11390 0.00005 0.00000 0.00706 0.00697 2.12088 A17 2.08163 0.00010 0.00000 -0.00390 -0.00387 2.07776 A18 2.08765 -0.00016 0.00000 -0.00315 -0.00312 2.08453 A19 2.09070 0.00029 0.00000 -0.00119 -0.00118 2.08953 A20 2.09551 -0.00021 0.00000 0.00022 0.00021 2.09572 A21 2.09698 -0.00007 0.00000 0.00097 0.00096 2.09794 A22 2.09074 0.00017 0.00000 -0.00218 -0.00218 2.08856 A23 2.09556 -0.00016 0.00000 0.00072 0.00071 2.09628 A24 2.09689 -0.00002 0.00000 0.00147 0.00146 2.09835 A25 1.95353 -0.00954 0.00000 0.02168 0.02151 1.97504 A26 1.74118 -0.00123 0.00000 -0.03364 -0.03447 1.70670 A27 1.77945 -0.00259 0.00000 -0.08150 -0.08048 1.69897 A28 2.00853 0.00448 0.00000 0.01314 0.01309 2.02162 A29 2.00854 0.00521 0.00000 0.03084 0.03027 2.03881 A30 1.94032 0.00122 0.00000 0.02878 0.02581 1.96613 A31 1.89524 -0.00957 0.00000 -0.03782 -0.03772 1.85752 A32 1.73984 -0.00127 0.00000 -0.04380 -0.04285 1.69699 A33 1.77664 -0.00246 0.00000 -0.09490 -0.09392 1.68272 A34 2.02540 0.00419 0.00000 0.03017 0.02692 2.05232 A35 2.02541 0.00485 0.00000 0.04924 0.04311 2.06851 A36 1.95758 0.00104 0.00000 0.05269 0.04651 2.00409 D1 -1.87826 -0.00135 0.00000 -0.02842 -0.02860 -1.90686 D2 2.27208 -0.00152 0.00000 -0.03406 -0.03321 2.23887 D3 0.27770 -0.00170 0.00000 -0.03101 -0.03157 0.24612 D4 1.86670 0.00141 0.00000 -0.02990 -0.03010 1.83660 D5 -0.26615 0.00124 0.00000 -0.03555 -0.03471 -0.30086 D6 -2.26053 0.00106 0.00000 -0.03249 -0.03307 -2.29360 D7 -0.02445 0.00041 0.00000 -0.04670 -0.04645 -0.07090 D8 -2.15730 0.00024 0.00000 -0.05234 -0.05106 -2.20836 D9 2.13151 0.00006 0.00000 -0.04929 -0.04942 2.08209 D10 1.89049 0.00050 0.00000 0.00764 0.00775 1.89824 D11 -2.26639 0.00068 0.00000 0.00431 0.00392 -2.26247 D12 -0.25491 0.00068 0.00000 0.01934 0.01901 -0.23590 D13 -1.88245 -0.00035 0.00000 0.06174 0.06208 -1.82037 D14 0.24386 -0.00017 0.00000 0.05841 0.05825 0.30211 D15 2.25534 -0.00017 0.00000 0.07344 0.07334 2.32868 D16 0.02397 -0.00037 0.00000 0.04549 0.04487 0.06884 D17 2.15027 -0.00019 0.00000 0.04216 0.04105 2.19132 D18 -2.12143 -0.00019 0.00000 0.05719 0.05614 -2.06530 D19 -0.00003 0.00002 0.00000 0.00108 0.00142 0.00139 D20 -3.14159 0.00003 0.00000 0.01515 0.01560 -3.12599 D21 3.14152 -0.00001 0.00000 -0.01381 -0.01299 3.12853 D22 -0.00004 0.00001 0.00000 0.00026 0.00119 0.00115 D23 -3.14158 -0.00001 0.00000 -0.00334 -0.00325 3.13835 D24 0.00002 -0.00002 0.00000 -0.01024 -0.01034 -0.01033 D25 0.00006 0.00002 0.00000 0.01078 0.01021 0.01027 D26 -3.14153 0.00000 0.00000 0.00387 0.00313 -3.13841 D27 -0.02241 0.00047 0.00000 -0.04253 -0.04207 -0.06447 D28 -1.96356 0.00601 0.00000 0.02002 0.02136 -1.94219 D29 1.96472 -0.00632 0.00000 -0.15890 -0.16132 1.80340 D30 3.11914 0.00045 0.00000 -0.05726 -0.05626 3.06288 D31 1.17799 0.00599 0.00000 0.00530 0.00717 1.18516 D32 -1.17692 -0.00635 0.00000 -0.17362 -0.17551 -1.35243 D33 0.00002 0.00000 0.00000 0.00878 0.00841 0.00843 D34 -3.14157 -0.00001 0.00000 0.00228 0.00211 -3.13946 D35 3.14158 -0.00002 0.00000 -0.00451 -0.00468 3.13690 D36 -0.00001 -0.00002 0.00000 -0.01101 -0.01098 -0.01100 D37 0.02403 -0.00050 0.00000 0.04678 0.04808 0.07211 D38 1.99570 -0.00569 0.00000 0.02700 0.02709 2.02280 D39 -1.99677 0.00616 0.00000 0.11593 0.11690 -1.87987 D40 -3.11753 -0.00049 0.00000 0.06067 0.06201 -3.05552 D41 -1.14585 -0.00568 0.00000 0.04088 0.04102 -1.10483 D42 1.14486 0.00617 0.00000 0.12982 0.13083 1.27569 D43 0.00001 0.00001 0.00000 0.00959 0.00945 0.00946 D44 3.14159 0.00001 0.00000 0.01011 0.01015 -3.13145 D45 -3.14158 -0.00001 0.00000 0.00265 0.00232 -3.13926 D46 0.00000 0.00000 0.00000 0.00317 0.00302 0.00302 D47 0.00000 -0.00001 0.00000 -0.00956 -0.00946 -0.00946 D48 -3.14159 -0.00001 0.00000 -0.00988 -0.00976 3.13184 D49 3.14159 0.00000 0.00000 -0.00305 -0.00313 3.13846 D50 0.00000 0.00000 0.00000 -0.00336 -0.00343 -0.00343 D51 -0.00001 0.00000 0.00000 0.00035 0.00048 0.00047 D52 3.14159 0.00000 0.00000 -0.00016 -0.00021 3.14138 D53 3.14157 0.00000 0.00000 0.00067 0.00079 -3.14082 D54 -0.00001 0.00000 0.00000 0.00016 0.00009 0.00008 Item Value Threshold Converged? Maximum Force 0.054543 0.000450 NO RMS Force 0.006389 0.000300 NO Maximum Displacement 0.185693 0.001800 NO RMS Displacement 0.051910 0.001200 NO Predicted change in Energy= 6.622409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.388018 -0.384293 0.108095 2 8 0 1.066439 -0.409816 -1.142917 3 8 0 1.013981 -0.425332 1.385275 4 6 0 -2.933740 0.441664 -0.023953 5 6 0 -2.891339 -0.977131 -0.022610 6 1 0 -4.220204 2.175529 0.009100 7 6 0 -4.186727 1.086100 0.007013 8 6 0 -4.106354 -1.691030 0.007987 9 6 0 -5.335853 -1.035812 0.026628 10 6 0 -5.376600 0.361533 0.026430 11 1 0 -4.079979 -2.780674 0.011197 12 1 0 -6.260238 -1.610657 0.040997 13 1 0 -6.332628 0.881892 0.040716 14 6 0 -1.663812 -1.767657 -0.033887 15 1 0 -1.488474 -2.381283 0.843909 16 1 0 -1.421259 -2.280868 -0.957127 17 6 0 -1.751171 1.286116 -0.038202 18 1 0 -1.536190 1.860272 0.850114 19 1 0 -1.469528 1.761649 -0.963600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423355 0.000000 3 O 1.422920 2.528783 0.000000 4 C 3.425451 4.240110 4.280433 0.000000 5 C 3.335074 4.152221 4.187857 1.419428 0.000000 6 H 5.272400 5.996645 6.004584 2.159253 3.421425 7 C 4.806305 5.581744 5.588506 1.409339 2.436356 8 C 4.681556 5.451961 5.451307 2.434014 1.409557 9 C 5.761407 6.538275 6.522192 2.820574 2.445714 10 C 5.813239 6.593566 6.580665 2.444694 2.823287 11 H 5.070999 5.782609 5.777903 3.420316 2.160273 12 H 6.760752 7.518235 7.491751 3.909198 3.428539 13 H 6.839214 7.603663 7.582173 3.427889 3.911835 14 C 2.478681 3.244679 3.314579 2.548316 1.460097 15 H 2.837361 3.789689 3.221972 3.288010 2.165763 16 H 2.829342 3.118331 3.854900 3.251244 2.175819 17 C 2.718051 3.469223 3.549846 1.453194 2.534268 18 H 3.048153 3.987374 3.466086 2.174761 3.263269 19 H 3.033822 3.343433 4.058068 2.183853 3.226131 6 7 8 9 10 6 H 0.000000 7 C 1.089945 0.000000 8 C 3.868235 2.778293 0.000000 9 C 3.399660 2.413169 1.393314 0.000000 10 C 2.151310 1.393259 2.413893 1.397939 0.000000 11 H 4.958187 3.868250 1.089968 2.149884 3.399254 12 H 4.300925 3.401926 2.155635 1.088642 2.161148 13 H 2.477263 2.155859 3.402542 2.161331 1.088562 14 C 4.699543 3.809292 2.444103 3.744749 4.280408 15 H 5.378085 4.472551 2.833463 4.156990 4.827923 16 H 5.350435 4.462494 2.913605 4.223977 4.857406 17 C 2.624770 2.444174 3.796370 4.271475 3.742027 18 H 2.830304 2.887128 4.463929 4.847975 4.203977 19 H 2.946805 2.963381 4.451721 4.873890 4.266813 11 12 13 14 15 11 H 0.000000 12 H 2.474541 0.000000 13 H 4.299964 2.493600 0.000000 14 C 2.620325 4.599716 5.368755 0.000000 15 H 2.751149 4.899823 5.895699 1.085268 0.000000 16 H 2.873370 4.986096 5.926237 1.083784 1.805085 17 C 4.686638 5.359967 4.599932 3.055026 3.781131 18 H 5.358454 5.917655 4.961670 3.736257 4.241828 19 H 5.328919 5.944119 5.043051 3.654875 4.520103 16 17 18 19 16 H 0.000000 17 C 3.698194 0.000000 18 H 4.519775 1.079341 0.000000 19 H 4.042810 1.077875 1.817616 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.360318 0.000578 0.031978 2 8 0 3.018225 -0.001767 -1.230199 3 8 0 3.008258 -0.032843 1.298373 4 6 0 -0.981754 0.748282 -0.040191 5 6 0 -0.905848 -0.669093 -0.048142 6 1 0 -2.308070 2.450944 0.024604 7 6 0 -2.248919 1.362644 0.015366 8 6 0 -2.102991 -1.411760 -0.001809 9 6 0 -3.347136 -0.785993 0.041102 10 6 0 -3.420864 0.609972 0.050041 11 1 0 -2.050845 -2.500474 -0.005635 12 1 0 -4.257323 -1.382664 0.067252 13 1 0 -4.388541 1.107429 0.083265 14 6 0 0.339644 -1.430218 -0.084478 15 1 0 0.544015 -2.044477 0.786570 16 1 0 0.578839 -1.932295 -1.014689 17 6 0 0.180145 1.620602 -0.068852 18 1 0 0.396272 2.194651 0.819254 19 1 0 0.435031 2.107912 -0.995878 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3630455 0.5142478 0.4649156 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 324.6470078634 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003304 0.000894 -0.004589 Ang= -0.66 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) = 0.894192486911E-01 A.U. after 20 cycles NFock= 19 Conv=0.81D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.073442601 0.001084551 -0.006535156 2 8 -0.003005860 -0.000554582 0.001620283 3 8 -0.004167391 -0.000680777 -0.001219422 4 6 0.011393161 0.000658230 -0.000716491 5 6 0.012963009 -0.000009541 -0.000876895 6 1 -0.000132750 -0.000091514 -0.000047167 7 6 -0.000943555 0.000449298 0.001457447 8 6 -0.000966475 -0.000379758 0.001406402 9 6 0.000495366 -0.000458173 0.000046639 10 6 0.000450816 0.000545621 0.000027795 11 1 -0.000060303 0.000086349 -0.000062936 12 1 0.000043299 -0.000012350 -0.000121963 13 1 0.000059132 0.000012966 -0.000119014 14 6 0.024933454 0.012816575 0.003032478 15 1 0.002783022 0.004109983 -0.000633353 16 1 0.004374239 0.006679688 0.000472611 17 6 0.017338212 -0.014640516 0.002429793 18 1 0.002922903 -0.003395454 -0.000457714 19 1 0.004962322 -0.006220598 0.000296665 ------------------------------------------------------------------- Cartesian Forces: Max 0.073442601 RMS 0.011289305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049769300 RMS 0.006840333 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.03758 -0.00773 0.00314 0.00713 0.00776 Eigenvalues --- 0.01143 0.01231 0.01692 0.01750 0.01903 Eigenvalues --- 0.02419 0.02659 0.02662 0.02698 0.02745 Eigenvalues --- 0.02910 0.02967 0.03103 0.04524 0.04942 Eigenvalues --- 0.04989 0.05341 0.06170 0.08640 0.10835 Eigenvalues --- 0.10910 0.11095 0.11202 0.12497 0.14959 Eigenvalues --- 0.15181 0.15970 0.23376 0.25107 0.25287 Eigenvalues --- 0.26062 0.26357 0.26571 0.26667 0.27699 Eigenvalues --- 0.28123 0.37099 0.38328 0.47341 0.49511 Eigenvalues --- 0.51423 0.52485 0.53278 0.53768 0.68357 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 A25 A6 D32 D29 1 0.93560 0.16672 -0.13448 -0.09300 -0.09206 A26 A27 D28 D31 A31 1 -0.08604 -0.08479 0.07942 0.07847 -0.06742 RFO step: Lambda0=2.615924625D-02 Lambda=-1.45143338D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.05324844 RMS(Int)= 0.00387582 Iteration 2 RMS(Cart)= 0.00442079 RMS(Int)= 0.00109539 Iteration 3 RMS(Cart)= 0.00000884 RMS(Int)= 0.00109536 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109536 Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68975 -0.00285 0.00000 -0.00255 -0.00255 2.68720 R2 2.68893 -0.00291 0.00000 -0.00362 -0.00362 2.68531 R3 4.68403 -0.04977 0.00000 0.00000 0.00000 4.68403 R4 5.13637 -0.04387 0.00000 0.22874 0.22854 5.36491 R5 2.68233 0.00084 0.00000 0.00672 0.00670 2.68903 R6 2.66326 0.00071 0.00000 0.00591 0.00587 2.66913 R7 2.74614 -0.00973 0.00000 -0.02615 -0.02629 2.71985 R8 2.66368 0.00073 0.00000 0.00691 0.00689 2.67056 R9 2.75918 -0.00954 0.00000 -0.02213 -0.02195 2.73724 R10 2.05970 -0.00009 0.00000 0.00051 0.00051 2.06021 R11 2.63288 -0.00062 0.00000 -0.00434 -0.00431 2.62857 R12 2.63298 -0.00045 0.00000 -0.00433 -0.00429 2.62869 R13 2.05974 -0.00009 0.00000 0.00072 0.00072 2.06046 R14 2.64172 0.00037 0.00000 0.00219 0.00226 2.64398 R15 2.05723 -0.00003 0.00000 0.00031 0.00031 2.05754 R16 2.05708 -0.00005 0.00000 -0.00002 -0.00002 2.05707 R17 2.05086 -0.00239 0.00000 -0.00317 -0.00317 2.04769 R18 2.04806 -0.00259 0.00000 -0.00755 -0.00755 2.04051 R19 2.03966 -0.00160 0.00000 -0.00497 -0.00497 2.03469 R20 2.03689 -0.00170 0.00000 -0.00959 -0.00959 2.02730 A1 2.18793 0.00444 0.00000 0.02658 0.02623 2.21416 A2 1.91155 -0.00323 0.00000 -0.03709 -0.03680 1.87475 A3 1.91648 -0.00272 0.00000 -0.02390 -0.02455 1.89193 A4 1.98174 -0.00430 0.00000 0.00214 0.00197 1.98371 A5 1.99573 -0.00354 0.00000 0.03154 0.03118 2.02692 A6 1.25393 0.01188 0.00000 -0.02696 -0.02780 1.22613 A7 2.07555 0.00021 0.00000 -0.00174 -0.00163 2.07392 A8 2.16101 -0.00009 0.00000 0.00834 0.00757 2.16859 A9 2.04653 -0.00012 0.00000 -0.00685 -0.00636 2.04018 A10 2.07204 -0.00051 0.00000 -0.00732 -0.00732 2.06472 A11 2.17279 0.00120 0.00000 0.01769 0.01729 2.19008 A12 2.03828 -0.00068 0.00000 -0.01062 -0.01040 2.02788 A13 2.07647 0.00023 0.00000 -0.00433 -0.00428 2.07219 A14 2.11974 -0.00018 0.00000 0.00479 0.00464 2.12438 A15 2.08696 -0.00005 0.00000 -0.00053 -0.00048 2.08648 A16 2.12088 0.00006 0.00000 0.00672 0.00663 2.12750 A17 2.07776 0.00003 0.00000 -0.00517 -0.00515 2.07261 A18 2.08453 -0.00009 0.00000 -0.00160 -0.00158 2.08295 A19 2.08953 0.00028 0.00000 -0.00075 -0.00074 2.08878 A20 2.09572 -0.00018 0.00000 0.00116 0.00116 2.09688 A21 2.09794 -0.00011 0.00000 -0.00042 -0.00042 2.09752 A22 2.08856 0.00014 0.00000 -0.00193 -0.00194 2.08662 A23 2.09628 -0.00011 0.00000 0.00175 0.00176 2.09803 A24 2.09835 -0.00003 0.00000 0.00018 0.00018 2.09853 A25 1.97504 -0.00620 0.00000 0.02690 0.02685 2.00190 A26 1.70670 -0.00070 0.00000 -0.02551 -0.02620 1.68050 A27 1.69897 -0.00235 0.00000 -0.08989 -0.08883 1.61013 A28 2.02162 0.00259 0.00000 0.00462 0.00444 2.02606 A29 2.03881 0.00333 0.00000 0.03279 0.03236 2.07117 A30 1.96613 0.00088 0.00000 0.02469 0.02186 1.98798 A31 1.85752 -0.00681 0.00000 -0.03190 -0.03178 1.82575 A32 1.69699 -0.00017 0.00000 -0.02285 -0.02202 1.67497 A33 1.68272 -0.00219 0.00000 -0.11408 -0.11288 1.56984 A34 2.05232 0.00208 0.00000 0.01558 0.01307 2.06539 A35 2.06851 0.00294 0.00000 0.04451 0.03745 2.10596 A36 2.00409 0.00038 0.00000 0.03843 0.03269 2.03678 D1 -1.90686 -0.00131 0.00000 -0.02228 -0.02259 -1.92945 D2 2.23887 -0.00123 0.00000 -0.02422 -0.02348 2.21538 D3 0.24612 -0.00151 0.00000 -0.02579 -0.02650 0.21962 D4 1.83660 0.00086 0.00000 -0.02160 -0.02178 1.81482 D5 -0.30086 0.00094 0.00000 -0.02354 -0.02267 -0.32354 D6 -2.29360 0.00066 0.00000 -0.02511 -0.02570 -2.31930 D7 -0.07090 -0.00018 0.00000 -0.04677 -0.04656 -0.11746 D8 -2.20836 -0.00010 0.00000 -0.04871 -0.04745 -2.25581 D9 2.08209 -0.00038 0.00000 -0.05029 -0.05047 2.03161 D10 1.89824 0.00078 0.00000 0.00206 0.00263 1.90087 D11 -2.26247 0.00074 0.00000 -0.00113 -0.00167 -2.26414 D12 -0.23590 0.00067 0.00000 0.01159 0.01118 -0.22472 D13 -1.82037 -0.00003 0.00000 0.05811 0.05881 -1.76155 D14 0.30211 -0.00007 0.00000 0.05492 0.05451 0.35662 D15 2.32868 -0.00014 0.00000 0.06764 0.06736 2.39604 D16 0.06884 0.00025 0.00000 0.04438 0.04381 0.11265 D17 2.19132 0.00021 0.00000 0.04119 0.03951 2.23083 D18 -2.06530 0.00013 0.00000 0.05391 0.05235 -2.01294 D19 0.00139 0.00000 0.00000 0.00112 0.00143 0.00282 D20 -3.12599 0.00017 0.00000 0.02239 0.02279 -3.10319 D21 3.12853 -0.00017 0.00000 -0.02014 -0.01932 3.10920 D22 0.00115 0.00000 0.00000 0.00113 0.00204 0.00319 D23 3.13835 -0.00001 0.00000 -0.00350 -0.00341 3.13494 D24 -0.01033 -0.00013 0.00000 -0.01427 -0.01433 -0.02466 D25 0.01027 0.00015 0.00000 0.01625 0.01571 0.02598 D26 -3.13841 0.00004 0.00000 0.00548 0.00479 -3.13362 D27 -0.06447 0.00011 0.00000 -0.04117 -0.04065 -0.10512 D28 -1.94219 0.00370 0.00000 -0.00014 0.00052 -1.94168 D29 1.80340 -0.00567 0.00000 -0.18172 -0.18376 1.61965 D30 3.06288 -0.00006 0.00000 -0.06207 -0.06100 3.00189 D31 1.18516 0.00353 0.00000 -0.02104 -0.01983 1.16533 D32 -1.35243 -0.00584 0.00000 -0.20261 -0.20410 -1.55653 D33 0.00843 0.00012 0.00000 0.01270 0.01235 0.02079 D34 -3.13946 0.00000 0.00000 0.00256 0.00239 -3.13708 D35 3.13690 -0.00002 0.00000 -0.00671 -0.00681 3.13009 D36 -0.01100 -0.00014 0.00000 -0.01684 -0.01677 -0.02777 D37 0.07211 -0.00001 0.00000 0.05030 0.05151 0.12362 D38 2.02280 -0.00352 0.00000 0.03905 0.03920 2.06199 D39 -1.87987 0.00527 0.00000 0.12633 0.12713 -1.75274 D40 -3.05552 0.00015 0.00000 0.07117 0.07245 -2.98306 D41 -1.10483 -0.00335 0.00000 0.05992 0.06014 -1.04469 D42 1.27569 0.00544 0.00000 0.14720 0.14807 1.42376 D43 0.00946 0.00013 0.00000 0.01366 0.01352 0.02298 D44 -3.13145 0.00015 0.00000 0.01513 0.01516 -3.11629 D45 -3.13926 0.00001 0.00000 0.00281 0.00250 -3.13676 D46 0.00302 0.00004 0.00000 0.00428 0.00413 0.00715 D47 -0.00946 -0.00012 0.00000 -0.01356 -0.01346 -0.02292 D48 3.13184 -0.00015 0.00000 -0.01485 -0.01475 3.11708 D49 3.13846 0.00000 0.00000 -0.00337 -0.00342 3.13504 D50 -0.00343 -0.00003 0.00000 -0.00467 -0.00472 -0.00814 D51 0.00047 0.00000 0.00000 0.00030 0.00040 0.00087 D52 3.14138 -0.00003 0.00000 -0.00117 -0.00123 3.14015 D53 -3.14082 0.00003 0.00000 0.00159 0.00170 -3.13913 D54 0.00008 0.00000 0.00000 0.00012 0.00006 0.00015 Item Value Threshold Converged? Maximum Force 0.042753 0.000450 NO RMS Force 0.004816 0.000300 NO Maximum Displacement 0.210881 0.001800 NO RMS Displacement 0.055049 0.001200 NO Predicted change in Energy= 4.076049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.418010 -0.427136 0.163229 2 8 0 1.093996 -0.474722 -1.086920 3 8 0 1.005565 -0.516645 1.453975 4 6 0 -2.950117 0.467513 -0.055234 5 6 0 -2.886308 -0.954025 -0.052204 6 1 0 -4.261491 2.181816 0.017595 7 6 0 -4.214835 1.092607 0.013673 8 6 0 -4.097497 -1.678899 0.016468 9 6 0 -5.333781 -1.042456 0.055711 10 6 0 -5.393666 0.355397 0.054859 11 1 0 -4.056964 -2.768470 0.023566 12 1 0 -6.250260 -1.629548 0.085437 13 1 0 -6.356262 0.862849 0.084029 14 6 0 -1.670500 -1.741118 -0.072221 15 1 0 -1.504191 -2.382844 0.784927 16 1 0 -1.345929 -2.169274 -1.008853 17 6 0 -1.798232 1.330030 -0.082750 18 1 0 -1.575957 1.914010 0.794101 19 1 0 -1.407242 1.691117 -1.014223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422003 0.000000 3 O 1.421006 2.542779 0.000000 4 C 3.491762 4.278671 4.346688 0.000000 5 C 3.352990 4.140432 4.196016 1.422972 0.000000 6 H 5.359624 6.079340 6.089890 2.159593 3.424835 7 C 4.878036 5.643713 5.649490 1.412445 2.440906 8 C 4.688098 5.442344 5.427569 2.434894 1.413202 9 C 5.785610 6.553186 6.512982 2.823857 2.451447 10 C 5.865125 6.639466 6.608188 2.448596 2.830706 11 H 5.052400 5.746899 5.722411 3.420951 2.160646 12 H 6.776258 7.526363 7.467158 3.912595 3.433868 13 H 6.896455 7.659409 7.614214 3.431837 3.919205 14 C 2.478681 3.205590 3.315106 2.552598 1.448484 15 H 2.811790 3.727642 3.198312 3.304710 2.156979 16 H 2.742318 2.971672 3.785001 3.230396 2.182837 17 C 2.838991 3.553937 3.692291 1.439282 2.530168 18 H 3.139246 4.046347 3.606630 2.168418 3.264793 19 H 3.033963 3.309431 4.097299 2.190281 3.179605 6 7 8 9 10 6 H 0.000000 7 C 1.090215 0.000000 8 C 3.864197 2.773990 0.000000 9 C 3.398115 2.410871 1.391042 0.000000 10 C 2.149190 1.390978 2.412444 1.399135 0.000000 11 H 4.954513 3.864316 1.090348 2.147189 3.397984 12 H 4.299570 3.399740 2.154432 1.088804 2.162104 13 H 2.476319 2.154866 3.401038 2.162511 1.088553 14 C 4.702203 3.809332 2.429414 3.731504 4.274750 15 H 5.387729 4.474503 2.794871 4.122397 4.812378 16 H 5.337236 4.462740 2.977059 4.278550 4.887702 17 C 2.608304 2.430152 3.788156 4.260044 3.727733 18 H 2.808339 2.871837 4.457788 4.838093 4.189350 19 H 3.074438 3.049157 4.433599 4.902539 4.338048 11 12 13 14 15 11 H 0.000000 12 H 2.472148 0.000000 13 H 4.298477 2.494651 0.000000 14 C 2.599969 4.583831 5.362967 0.000000 15 H 2.691659 4.856121 5.879487 1.083593 0.000000 16 H 2.962202 5.053834 5.957483 1.079789 1.813369 17 C 4.680906 5.348640 4.584944 3.073821 3.824233 18 H 5.354880 5.908309 4.945751 3.757580 4.297463 19 H 5.290175 5.974185 5.136631 3.568880 4.454604 16 17 18 19 16 H 0.000000 17 C 3.647928 0.000000 18 H 4.469538 1.076710 0.000000 19 H 3.860881 1.072800 1.829804 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.391241 0.009379 0.056312 2 8 0 3.039659 0.008922 -1.209250 3 8 0 3.011430 -0.076841 1.331925 4 6 0 -1.014063 0.770885 -0.071807 5 6 0 -0.893476 -0.646794 -0.094052 6 1 0 -2.390838 2.429561 0.059051 7 6 0 -2.300819 1.343317 0.035815 8 6 0 -2.072848 -1.420901 -0.010507 9 6 0 -3.332335 -0.835513 0.067019 10 6 0 -3.448007 0.558627 0.090955 11 1 0 -1.988677 -2.507928 -0.022596 12 1 0 -4.223708 -1.459469 0.107359 13 1 0 -4.429176 1.026337 0.150133 14 6 0 0.352016 -1.383822 -0.154429 15 1 0 0.563490 -2.031841 0.687903 16 1 0 0.671803 -1.783632 -1.105130 17 6 0 0.101516 1.679462 -0.110578 18 1 0 0.320395 2.257941 0.770761 19 1 0 0.456247 2.070748 -1.044366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3453749 0.5083501 0.4604888 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 324.1931968917 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006086 0.000582 -0.004618 Ang= -0.88 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) = 0.928076451225E-01 A.U. after 21 cycles NFock= 20 Conv=0.73D-08 -V/T= 1.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.054689029 0.000739678 -0.006362806 2 8 -0.001748679 -0.000300058 0.000729445 3 8 -0.002999332 -0.000588998 -0.000370292 4 6 0.011426982 0.002560505 -0.002866779 5 6 0.012925886 -0.002076244 -0.003591344 6 1 -0.000106618 -0.000000694 -0.000166486 7 6 -0.005215792 0.000188332 0.004928600 8 6 -0.005014021 -0.000426788 0.004738387 9 6 0.002456981 -0.003871211 0.000128523 10 6 0.002183532 0.004207893 0.000057875 11 1 -0.000019009 0.000000637 -0.000203334 12 1 -0.000045783 -0.000017245 -0.000401837 13 1 -0.000027165 0.000006970 -0.000382824 14 6 0.018654010 0.011007618 0.003240404 15 1 0.000728148 0.000749183 -0.001108978 16 1 0.004634800 0.007255112 0.000028165 17 6 0.010604380 -0.013568233 0.002542394 18 1 0.000165165 0.001032623 -0.001081807 19 1 0.006085542 -0.006899079 0.000142694 ------------------------------------------------------------------- Cartesian Forces: Max 0.054689029 RMS 0.008849565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037855597 RMS 0.005187171 Search for a saddle point. Step number 3 out of a maximum of 114 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 --- -0.03819 -0.01388 0.00313 0.00701 0.00758 Eigenvalues --- 0.01143 0.01231 0.01689 0.01746 0.01900 Eigenvalues --- 0.02417 0.02658 0.02659 0.02685 0.02745 Eigenvalues --- 0.02950 0.02977 0.03093 0.04488 0.04823 Eigenvalues --- 0.04958 0.05254 0.06157 0.08578 0.10755 Eigenvalues --- 0.10910 0.11086 0.11199 0.12427 0.14956 Eigenvalues --- 0.15174 0.15959 0.23274 0.25107 0.25285 Eigenvalues --- 0.26059 0.26328 0.26569 0.26658 0.27697 Eigenvalues --- 0.28122 0.36859 0.38237 0.47299 0.49511 Eigenvalues --- 0.51423 0.52466 0.53268 0.53765 0.68335 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 A25 D32 A6 D29 1 0.91924 0.16690 -0.14183 -0.13587 -0.13359 A27 A33 A26 A31 D14 1 -0.10515 -0.08218 -0.07832 -0.06725 0.05142 RFO step: Lambda0=1.352582843D-02 Lambda=-2.57554087D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.06068487 RMS(Int)= 0.00553085 Iteration 2 RMS(Cart)= 0.00522031 RMS(Int)= 0.00107191 Iteration 3 RMS(Cart)= 0.00006852 RMS(Int)= 0.00106928 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00106928 Iteration 1 RMS(Cart)= 0.00004112 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68720 -0.00146 0.00000 -0.00137 -0.00137 2.68583 R2 2.68531 -0.00154 0.00000 -0.00308 -0.00308 2.68223 R3 4.68403 -0.03786 0.00000 0.00000 0.00000 4.68403 R4 5.36491 -0.03150 0.00000 0.18244 0.18214 5.54706 R5 2.68903 0.00209 0.00000 0.00484 0.00480 2.69383 R6 2.66913 0.00343 0.00000 0.02519 0.02513 2.69427 R7 2.71985 -0.00843 0.00000 -0.03763 -0.03795 2.68190 R8 2.67056 0.00326 0.00000 0.02524 0.02523 2.69579 R9 2.73724 -0.00850 0.00000 -0.03688 -0.03654 2.70070 R10 2.06021 0.00000 0.00000 0.00071 0.00071 2.06092 R11 2.62857 -0.00261 0.00000 -0.02192 -0.02189 2.60667 R12 2.62869 -0.00232 0.00000 -0.02140 -0.02136 2.60733 R13 2.06046 0.00000 0.00000 0.00093 0.00093 2.06139 R14 2.64398 0.00311 0.00000 0.02050 0.02057 2.66456 R15 2.05754 0.00004 0.00000 0.00068 0.00068 2.05822 R16 2.05707 0.00002 0.00000 0.00037 0.00037 2.05744 R17 2.04769 -0.00121 0.00000 0.00145 0.00145 2.04914 R18 2.04051 -0.00151 0.00000 -0.00646 -0.00646 2.03404 R19 2.03469 -0.00029 0.00000 0.00339 0.00339 2.03808 R20 2.02730 -0.00023 0.00000 -0.00378 -0.00378 2.02352 A1 2.21416 0.00306 0.00000 0.02642 0.02630 2.24047 A2 1.87475 -0.00251 0.00000 -0.04764 -0.04748 1.82728 A3 1.89193 -0.00215 0.00000 -0.03941 -0.04031 1.85161 A4 1.98371 -0.00275 0.00000 0.01381 0.01348 1.99719 A5 2.02692 -0.00181 0.00000 0.04268 0.04242 2.06934 A6 1.22613 0.00781 0.00000 -0.02843 -0.02942 1.19671 A7 2.07392 -0.00013 0.00000 -0.00377 -0.00357 2.07034 A8 2.16859 -0.00050 0.00000 0.00587 0.00458 2.17317 A9 2.04018 0.00061 0.00000 -0.00302 -0.00231 2.03786 A10 2.06472 -0.00081 0.00000 -0.00881 -0.00887 2.05585 A11 2.19008 0.00058 0.00000 0.01236 0.01180 2.20188 A12 2.02788 0.00021 0.00000 -0.00451 -0.00434 2.02354 A13 2.07219 0.00019 0.00000 -0.01062 -0.01055 2.06164 A14 2.12438 -0.00018 0.00000 0.00490 0.00465 2.12903 A15 2.08648 -0.00001 0.00000 0.00545 0.00550 2.09198 A16 2.12750 0.00004 0.00000 0.00672 0.00657 2.13407 A17 2.07261 -0.00002 0.00000 -0.01164 -0.01163 2.06098 A18 2.08295 -0.00003 0.00000 0.00467 0.00468 2.08763 A19 2.08878 0.00061 0.00000 0.00065 0.00062 2.08941 A20 2.09688 -0.00030 0.00000 0.00665 0.00666 2.10354 A21 2.09752 -0.00031 0.00000 -0.00731 -0.00730 2.09022 A22 2.08662 0.00046 0.00000 -0.00050 -0.00056 2.08606 A23 2.09803 -0.00023 0.00000 0.00734 0.00737 2.10540 A24 2.09853 -0.00023 0.00000 -0.00685 -0.00682 2.09171 A25 2.00190 -0.00355 0.00000 0.02431 0.02448 2.02637 A26 1.68050 0.00006 0.00000 -0.00255 -0.00306 1.67744 A27 1.61013 -0.00286 0.00000 -0.11006 -0.10869 1.50144 A28 2.02606 0.00107 0.00000 -0.00520 -0.00581 2.02026 A29 2.07117 0.00246 0.00000 0.04608 0.04523 2.11640 A30 1.98798 0.00063 0.00000 0.01441 0.01210 2.00008 A31 1.82575 -0.00454 0.00000 -0.02470 -0.02427 1.80148 A32 1.67497 0.00153 0.00000 0.03085 0.03137 1.70633 A33 1.56984 -0.00303 0.00000 -0.14660 -0.14462 1.42522 A34 2.06539 0.00053 0.00000 -0.00068 -0.00157 2.06383 A35 2.10596 0.00206 0.00000 0.04744 0.03936 2.14533 A36 2.03678 -0.00008 0.00000 0.01093 0.00861 2.04540 D1 -1.92945 -0.00121 0.00000 -0.01510 -0.01566 -1.94511 D2 2.21538 -0.00101 0.00000 -0.01770 -0.01740 2.19798 D3 0.21962 -0.00125 0.00000 -0.01676 -0.01727 0.20235 D4 1.81482 0.00020 0.00000 -0.01567 -0.01590 1.79892 D5 -0.32354 0.00041 0.00000 -0.01827 -0.01764 -0.34117 D6 -2.31930 0.00016 0.00000 -0.01732 -0.01751 -2.33681 D7 -0.11746 -0.00098 0.00000 -0.05072 -0.05055 -0.16801 D8 -2.25581 -0.00078 0.00000 -0.05331 -0.05229 -2.30810 D9 2.03161 -0.00102 0.00000 -0.05237 -0.05216 1.97945 D10 1.90087 0.00095 0.00000 -0.00149 -0.00021 1.90066 D11 -2.26414 0.00081 0.00000 0.00222 0.00243 -2.26171 D12 -0.22472 0.00045 0.00000 -0.00228 -0.00373 -0.22845 D13 -1.76155 0.00060 0.00000 0.05171 0.05289 -1.70867 D14 0.35662 0.00046 0.00000 0.05542 0.05553 0.41215 D15 2.39604 0.00010 0.00000 0.05092 0.04936 2.44540 D16 0.11265 0.00102 0.00000 0.04647 0.04598 0.15863 D17 2.23083 0.00088 0.00000 0.05018 0.04862 2.27944 D18 -2.01294 0.00052 0.00000 0.04568 0.04245 -1.97049 D19 0.00282 -0.00005 0.00000 -0.00142 -0.00117 0.00164 D20 -3.10319 0.00050 0.00000 0.03246 0.03270 -3.07049 D21 3.10920 -0.00056 0.00000 -0.03359 -0.03273 3.07647 D22 0.00319 -0.00001 0.00000 0.00029 0.00115 0.00434 D23 3.13494 0.00000 0.00000 -0.00248 -0.00241 3.13253 D24 -0.02466 -0.00035 0.00000 -0.01972 -0.01969 -0.04435 D25 0.02598 0.00049 0.00000 0.02716 0.02657 0.05254 D26 -3.13362 0.00014 0.00000 0.00991 0.00928 -3.12434 D27 -0.10512 -0.00050 0.00000 -0.04225 -0.04181 -0.14694 D28 -1.94168 0.00028 0.00000 -0.06375 -0.06376 -2.00544 D29 1.61965 -0.00635 0.00000 -0.21943 -0.22126 1.39839 D30 3.00189 -0.00101 0.00000 -0.07388 -0.07286 2.92902 D31 1.16533 -0.00023 0.00000 -0.09537 -0.09481 1.07052 D32 -1.55653 -0.00686 0.00000 -0.25105 -0.25231 -1.80884 D33 0.02079 0.00042 0.00000 0.02162 0.02128 0.04207 D34 -3.13708 0.00001 0.00000 0.00342 0.00328 -3.13380 D35 3.13009 -0.00007 0.00000 -0.00877 -0.00879 3.12131 D36 -0.02777 -0.00048 0.00000 -0.02697 -0.02678 -0.05455 D37 0.12362 0.00086 0.00000 0.05783 0.05887 0.18249 D38 2.06199 -0.00083 0.00000 0.06801 0.06810 2.13009 D39 -1.75274 0.00556 0.00000 0.15485 0.15577 -1.59698 D40 -2.98306 0.00142 0.00000 0.09116 0.09229 -2.89077 D41 -1.04469 -0.00027 0.00000 0.10134 0.10151 -0.94318 D42 1.42376 0.00612 0.00000 0.18818 0.18918 1.61294 D43 0.02298 0.00040 0.00000 0.02098 0.02083 0.04381 D44 -3.11629 0.00047 0.00000 0.02403 0.02407 -3.09223 D45 -3.13676 0.00005 0.00000 0.00343 0.00309 -3.13367 D46 0.00715 0.00012 0.00000 0.00649 0.00632 0.01348 D47 -0.02292 -0.00040 0.00000 -0.02095 -0.02086 -0.04378 D48 3.11708 -0.00051 0.00000 -0.02486 -0.02482 3.09227 D49 3.13504 0.00001 0.00000 -0.00250 -0.00245 3.13259 D50 -0.00814 -0.00010 0.00000 -0.00640 -0.00641 -0.01455 D51 0.00087 -0.00002 0.00000 -0.00060 -0.00052 0.00036 D52 3.14015 -0.00010 0.00000 -0.00363 -0.00371 3.13644 D53 -3.13913 0.00009 0.00000 0.00330 0.00340 -3.13573 D54 0.00015 0.00001 0.00000 0.00026 0.00021 0.00035 Item Value Threshold Converged? Maximum Force 0.030573 0.000450 NO RMS Force 0.003643 0.000300 NO Maximum Displacement 0.245785 0.001800 NO RMS Displacement 0.062838 0.001200 NO Predicted change in Energy=-4.799760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.435811 -0.464190 0.224463 2 8 0 1.097134 -0.521176 -1.032293 3 8 0 0.995101 -0.603985 1.521490 4 6 0 -2.959181 0.487706 -0.097200 5 6 0 -2.877882 -0.935480 -0.093071 6 1 0 -4.293724 2.188216 0.026378 7 6 0 -4.241784 1.098872 0.021781 8 6 0 -4.094213 -1.670837 0.028764 9 6 0 -5.325937 -1.052286 0.091496 10 6 0 -5.401947 0.355682 0.088216 11 1 0 -4.036867 -2.760113 0.039927 12 1 0 -6.239834 -1.642945 0.138305 13 1 0 -6.373023 0.845990 0.132783 14 6 0 -1.678166 -1.711632 -0.120281 15 1 0 -1.542859 -2.399008 0.707390 16 1 0 -1.245794 -2.039211 -1.049969 17 6 0 -1.838054 1.357077 -0.134654 18 1 0 -1.654115 1.989937 0.719059 19 1 0 -1.310326 1.587585 -1.037418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421278 0.000000 3 O 1.419376 2.557162 0.000000 4 C 3.540557 4.283215 4.410022 0.000000 5 C 3.362068 4.105427 4.209120 1.425512 0.000000 6 H 5.426139 6.125596 6.164690 2.165181 3.431669 7 C 4.936004 5.677999 5.707347 1.425746 2.451940 8 C 4.692058 5.421959 5.409946 2.442022 1.426553 9 C 5.793209 6.542233 6.496258 2.829967 2.457780 10 C 5.896624 6.653005 6.625515 2.453348 2.840928 11 H 5.030921 5.702671 5.671385 3.424695 2.165691 12 H 6.779463 7.513971 7.438878 3.918905 3.443365 13 H 6.934349 7.683085 7.636765 3.440287 3.929461 14 C 2.478681 3.154559 3.326958 2.545313 1.429150 15 H 2.809248 3.677270 3.213426 3.314582 2.136571 16 H 2.632995 2.791783 3.700525 3.198244 2.190339 17 C 2.935377 3.598460 3.823002 1.419202 2.517695 18 H 3.261158 4.116101 3.793504 2.150855 3.273412 19 H 2.975082 3.200431 4.082399 2.193733 3.116870 6 7 8 9 10 6 H 0.000000 7 C 1.090591 0.000000 8 C 3.864207 2.773646 0.000000 9 C 3.401552 2.409923 1.379741 0.000000 10 C 2.142467 1.379392 2.412568 1.410022 0.000000 11 H 4.955009 3.864464 1.090841 2.140335 3.402051 12 H 4.298566 3.394605 2.148596 1.089163 2.167735 13 H 2.477171 2.149058 3.396795 2.168305 1.088750 14 C 4.698027 3.806738 2.420983 3.712926 4.264247 15 H 5.391999 4.470953 2.738644 4.062593 4.781658 16 H 5.321609 4.469023 3.068037 4.350233 4.929968 17 C 2.597506 2.422614 3.779579 4.245174 3.708611 18 H 2.736176 2.824222 4.453297 4.809495 4.137028 19 H 3.223831 3.155026 4.416343 4.936446 4.418824 11 12 13 14 15 11 H 0.000000 12 H 2.472004 0.000000 13 H 4.297700 2.492503 0.000000 14 C 2.586203 4.569507 5.352304 0.000000 15 H 2.606910 4.791352 5.847279 1.084359 0.000000 16 H 3.081827 5.148732 6.000980 1.076369 1.818244 17 C 4.670814 5.333883 4.571507 3.072905 3.860615 18 H 5.357397 5.879110 4.890852 3.795614 4.390371 19 H 5.243775 6.009883 5.248832 3.444020 4.357907 16 17 18 19 16 H 0.000000 17 C 3.566979 0.000000 18 H 4.419300 1.078504 0.000000 19 H 3.627391 1.070801 1.834473 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.413358 0.016274 0.086758 2 8 0 3.039354 0.034315 -1.189108 3 8 0 3.017459 -0.132534 1.362511 4 6 0 -1.036008 0.790207 -0.109304 5 6 0 -0.878067 -0.625839 -0.153474 6 1 0 -2.455990 2.410444 0.106318 7 6 0 -2.345597 1.326240 0.065045 8 6 0 -2.048882 -1.430126 -0.021671 9 6 0 -3.309748 -0.882204 0.095302 10 6 0 -3.461565 0.518919 0.139681 11 1 0 -1.932630 -2.514451 -0.047347 12 1 0 -4.188713 -1.523201 0.148408 13 1 0 -4.455903 0.953689 0.227102 14 6 0 0.360391 -1.333898 -0.239165 15 1 0 0.556939 -2.037982 0.561753 16 1 0 0.782115 -1.608524 -1.190638 17 6 0 0.035056 1.720430 -0.149818 18 1 0 0.209787 2.335836 0.718466 19 1 0 0.522685 2.007182 -1.058996 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3264259 0.5049476 0.4584003 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 324.0344602684 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.008846 0.000322 -0.003900 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.861678341635E-01 A.U. after 21 cycles NFock= 20 Conv=0.38D-08 -V/T= 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.029127099 0.002030024 -0.003439569 2 8 -0.001009670 -0.000080331 -0.000156908 3 8 -0.002426529 -0.000726205 0.000371675 4 6 0.020216876 0.011496786 -0.007656489 5 6 0.020783819 -0.009634628 -0.009183125 6 1 0.000084778 0.000155864 -0.000314118 7 6 -0.013612586 0.000567054 0.011155288 8 6 -0.012934334 -0.001712973 0.011077874 9 6 0.006250524 -0.011396523 0.000070170 10 6 0.005185867 0.012217744 -0.000048687 11 1 0.000121716 -0.000142732 -0.000345106 12 1 -0.000246531 0.000068491 -0.000754636 13 1 -0.000225497 -0.000110237 -0.000687564 14 6 -0.000670733 0.006845983 0.002461298 15 1 -0.001466214 -0.003938665 -0.003287613 16 1 0.007251432 0.010580243 0.000397054 17 6 -0.003893175 -0.012452511 0.002419265 18 1 -0.003536107 0.006800627 -0.004281880 19 1 0.009253464 -0.010568012 0.002203070 ------------------------------------------------------------------- Cartesian Forces: Max 0.029127099 RMS 0.008091618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020139227 RMS 0.004392815 Search for a saddle point. Step number 4 out of a maximum of 114 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 --- -0.04429 -0.01931 0.00312 0.00676 0.00744 Eigenvalues --- 0.01143 0.01231 0.01682 0.01741 0.01893 Eigenvalues --- 0.02413 0.02648 0.02652 0.02664 0.02745 Eigenvalues --- 0.02966 0.03031 0.03079 0.04418 0.04689 Eigenvalues --- 0.04942 0.05134 0.06145 0.08488 0.10570 Eigenvalues --- 0.10910 0.11062 0.11191 0.12273 0.14944 Eigenvalues --- 0.15159 0.15927 0.23153 0.25106 0.25283 Eigenvalues --- 0.26052 0.26285 0.26566 0.26648 0.27693 Eigenvalues --- 0.28121 0.36349 0.38050 0.47219 0.49511 Eigenvalues --- 0.51422 0.52423 0.53235 0.53757 0.68270 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A25 A27 1 0.84064 -0.22467 -0.20443 0.14899 -0.14175 D42 A33 A6 D39 D41 1 0.13167 -0.12868 -0.12718 0.10445 0.10286 RFO step: Lambda0=6.103013708D-05 Lambda=-4.29170148D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.06345195 RMS(Int)= 0.00318328 Iteration 2 RMS(Cart)= 0.00321583 RMS(Int)= 0.00067824 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00067819 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067819 Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68583 -0.00033 0.00000 0.00078 0.00078 2.68661 R2 2.68223 -0.00054 0.00000 -0.00118 -0.00118 2.68105 R3 4.68403 -0.02014 0.00000 0.00000 0.00000 4.68403 R4 5.54706 -0.01792 0.00000 -0.20990 -0.20985 5.33721 R5 2.69383 0.00874 0.00000 0.00908 0.00905 2.70287 R6 2.69427 0.00936 0.00000 0.04050 0.04047 2.73474 R7 2.68190 -0.01363 0.00000 -0.03790 -0.03785 2.64405 R8 2.69579 0.00894 0.00000 0.03805 0.03803 2.73382 R9 2.70070 -0.01314 0.00000 -0.04781 -0.04785 2.65285 R10 2.06092 0.00015 0.00000 0.00060 0.00060 2.06152 R11 2.60667 -0.00598 0.00000 -0.03368 -0.03366 2.57301 R12 2.60733 -0.00559 0.00000 -0.03301 -0.03297 2.57436 R13 2.06139 0.00015 0.00000 0.00050 0.00050 2.06189 R14 2.66456 0.00974 0.00000 0.03717 0.03722 2.70178 R15 2.05822 0.00014 0.00000 0.00059 0.00059 2.05881 R16 2.05744 0.00012 0.00000 0.00058 0.00058 2.05802 R17 2.04914 -0.00020 0.00000 0.00448 0.00448 2.05362 R18 2.03404 -0.00065 0.00000 -0.00250 -0.00250 2.03155 R19 2.03808 0.00000 0.00000 0.00872 0.00872 2.04680 R20 2.02352 0.00043 0.00000 0.00426 0.00426 2.02778 A1 2.24047 0.00215 0.00000 0.01526 0.01523 2.25570 A2 1.82728 -0.00236 0.00000 -0.03769 -0.03735 1.78993 A3 1.85161 -0.00230 0.00000 -0.04056 -0.03989 1.81172 A4 1.99719 -0.00106 0.00000 0.01254 0.01218 2.00937 A5 2.06934 -0.00002 0.00000 0.02441 0.02392 2.09326 A6 1.19671 0.00401 0.00000 0.02574 0.02491 1.22162 A7 2.07034 -0.00121 0.00000 -0.00809 -0.00802 2.06233 A8 2.17317 0.00054 0.00000 0.01053 0.00990 2.18307 A9 2.03786 0.00061 0.00000 -0.00401 -0.00379 2.03408 A10 2.05585 -0.00144 0.00000 -0.00374 -0.00372 2.05213 A11 2.20188 0.00056 0.00000 -0.00641 -0.00716 2.19472 A12 2.02354 0.00081 0.00000 0.00849 0.00888 2.03242 A13 2.06164 0.00001 0.00000 -0.01295 -0.01292 2.04872 A14 2.12903 -0.00030 0.00000 0.00293 0.00280 2.13183 A15 2.09198 0.00028 0.00000 0.00965 0.00968 2.10166 A16 2.13407 -0.00023 0.00000 0.00147 0.00131 2.13538 A17 2.06098 -0.00005 0.00000 -0.01287 -0.01285 2.04813 A18 2.08763 0.00026 0.00000 0.01093 0.01094 2.09857 A19 2.08941 0.00162 0.00000 0.00282 0.00280 2.09220 A20 2.10354 -0.00063 0.00000 0.00967 0.00968 2.11322 A21 2.09022 -0.00098 0.00000 -0.01251 -0.01249 2.07773 A22 2.08606 0.00150 0.00000 0.00332 0.00327 2.08934 A23 2.10540 -0.00057 0.00000 0.00955 0.00958 2.11498 A24 2.09171 -0.00094 0.00000 -0.01287 -0.01285 2.07886 A25 2.02637 -0.00275 0.00000 -0.04746 -0.04704 1.97933 A26 1.67744 0.00172 0.00000 0.05063 0.05104 1.72848 A27 1.50144 -0.00429 0.00000 -0.06446 -0.06393 1.43752 A28 2.02026 0.00025 0.00000 -0.00303 -0.00257 2.01769 A29 2.11640 0.00260 0.00000 0.03716 0.03374 2.15014 A30 2.00008 0.00021 0.00000 0.00223 0.00275 2.00283 A31 1.80148 -0.00295 0.00000 0.00420 0.00399 1.80547 A32 1.70633 0.00428 0.00000 0.07626 0.07578 1.78212 A33 1.42522 -0.00521 0.00000 -0.10099 -0.09946 1.32576 A34 2.06383 -0.00030 0.00000 -0.01423 -0.01522 2.04861 A35 2.14533 0.00168 0.00000 0.02372 0.02215 2.16748 A36 2.04540 -0.00033 0.00000 -0.00360 -0.00128 2.04412 D1 -1.94511 -0.00097 0.00000 -0.01749 -0.01806 -1.96317 D2 2.19798 -0.00118 0.00000 -0.02586 -0.02595 2.17204 D3 0.20235 -0.00097 0.00000 -0.02115 -0.01968 0.18267 D4 1.79892 -0.00036 0.00000 -0.01096 -0.01163 1.78729 D5 -0.34117 -0.00057 0.00000 -0.01933 -0.01952 -0.36070 D6 -2.33681 -0.00036 0.00000 -0.01462 -0.01326 -2.35007 D7 -0.16801 -0.00191 0.00000 -0.04388 -0.04433 -0.21233 D8 -2.30810 -0.00212 0.00000 -0.05225 -0.05222 -2.36032 D9 1.97945 -0.00191 0.00000 -0.04754 -0.04595 1.93350 D10 1.90066 0.00098 0.00000 0.02026 0.02028 1.92095 D11 -2.26171 0.00130 0.00000 0.03368 0.03458 -2.22712 D12 -0.22845 0.00014 0.00000 0.01471 0.01322 -0.21523 D13 -1.70867 0.00130 0.00000 0.02150 0.02158 -1.68708 D14 0.41215 0.00162 0.00000 0.03492 0.03588 0.44803 D15 2.44540 0.00046 0.00000 0.01595 0.01452 2.45992 D16 0.15863 0.00187 0.00000 0.04170 0.04220 0.20083 D17 2.27944 0.00219 0.00000 0.05512 0.05650 2.33595 D18 -1.97049 0.00103 0.00000 0.03615 0.03514 -1.93535 D19 0.00164 -0.00025 0.00000 -0.00558 -0.00575 -0.00410 D20 -3.07049 0.00101 0.00000 0.02427 0.02358 -3.04691 D21 3.07647 -0.00138 0.00000 -0.03474 -0.03495 3.04152 D22 0.00434 -0.00012 0.00000 -0.00489 -0.00562 -0.00128 D23 3.13253 0.00001 0.00000 -0.00146 -0.00139 3.13115 D24 -0.04435 -0.00057 0.00000 -0.01350 -0.01326 -0.05761 D25 0.05254 0.00105 0.00000 0.02487 0.02477 0.07732 D26 -3.12434 0.00047 0.00000 0.01284 0.01290 -3.11144 D27 -0.14694 -0.00140 0.00000 -0.03882 -0.03968 -0.18662 D28 -2.00544 -0.00458 0.00000 -0.12760 -0.12740 -2.13284 D29 1.39839 -0.00923 0.00000 -0.15325 -0.15380 1.24459 D30 2.92902 -0.00258 0.00000 -0.06764 -0.06862 2.86041 D31 1.07052 -0.00575 0.00000 -0.15642 -0.15634 0.91419 D32 -1.80884 -0.01041 0.00000 -0.18207 -0.18273 -1.99157 D33 0.04207 0.00091 0.00000 0.02128 0.02132 0.06339 D34 -3.13380 0.00013 0.00000 0.00517 0.00525 -3.12855 D35 3.12131 -0.00022 0.00000 -0.00606 -0.00585 3.11546 D36 -0.05455 -0.00100 0.00000 -0.02216 -0.02192 -0.07648 D37 0.18249 0.00209 0.00000 0.04603 0.04535 0.22784 D38 2.13009 0.00259 0.00000 0.07697 0.07701 2.20710 D39 -1.59698 0.00814 0.00000 0.14265 0.14363 -1.45335 D40 -2.89077 0.00341 0.00000 0.07580 0.07482 -2.81595 D41 -0.94318 0.00391 0.00000 0.10674 0.10648 -0.83669 D42 1.61294 0.00946 0.00000 0.17242 0.17310 1.78604 D43 0.04381 0.00081 0.00000 0.01762 0.01760 0.06142 D44 -3.09223 0.00087 0.00000 0.01868 0.01866 -3.07357 D45 -3.13367 0.00021 0.00000 0.00494 0.00493 -3.12874 D46 0.01348 0.00027 0.00000 0.00599 0.00598 0.01946 D47 -0.04378 -0.00084 0.00000 -0.01810 -0.01808 -0.06186 D48 3.09227 -0.00101 0.00000 -0.02139 -0.02147 3.07079 D49 3.13259 -0.00004 0.00000 -0.00130 -0.00110 3.13150 D50 -0.01455 -0.00021 0.00000 -0.00459 -0.00449 -0.01904 D51 0.00036 -0.00008 0.00000 -0.00167 -0.00173 -0.00138 D52 3.13644 -0.00013 0.00000 -0.00265 -0.00269 3.13375 D53 -3.13573 0.00010 0.00000 0.00152 0.00152 -3.13421 D54 0.00035 0.00004 0.00000 0.00055 0.00056 0.00092 Item Value Threshold Converged? Maximum Force 0.017368 0.000450 NO RMS Force 0.003943 0.000300 NO Maximum Displacement 0.233260 0.001800 NO RMS Displacement 0.064082 0.001200 NO Predicted change in Energy=-2.046175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.362735 -0.413815 0.270656 2 8 0 1.027417 -0.448066 -0.985620 3 8 0 0.901457 -0.557342 1.575273 4 6 0 -2.928443 0.468730 -0.131233 5 6 0 -2.865160 -0.960169 -0.131188 6 1 0 -4.254904 2.185514 0.041242 7 6 0 -4.222624 1.095113 0.033150 8 6 0 -4.105204 -1.685498 0.039288 9 6 0 -5.311241 -1.057636 0.123583 10 6 0 -5.372298 0.370774 0.119646 11 1 0 -4.050972 -2.775191 0.051277 12 1 0 -6.238287 -1.626513 0.186187 13 1 0 -6.343547 0.859719 0.180143 14 6 0 -1.691327 -1.729135 -0.170505 15 1 0 -1.590207 -2.472373 0.615849 16 1 0 -1.172309 -1.964724 -1.082012 17 6 0 -1.820771 1.322717 -0.169329 18 1 0 -1.712135 2.033947 0.640296 19 1 0 -1.197841 1.464148 -1.031539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421691 0.000000 3 O 1.418749 2.566317 0.000000 4 C 3.431071 4.149617 4.316610 0.000000 5 C 3.298376 4.018017 4.154718 1.430299 0.000000 6 H 5.303935 5.991085 6.038590 2.176372 3.443319 7 C 4.833093 5.566168 5.600443 1.447164 2.468583 8 C 4.651149 5.378241 5.357112 2.460597 1.446677 9 C 5.712280 6.463783 6.399634 2.841205 2.461244 10 C 5.790422 6.545875 6.506939 2.458651 2.849574 11 H 5.010492 5.681610 5.636308 3.437499 2.175717 12 H 6.712023 7.453343 7.351777 3.930122 3.452930 13 H 6.826734 7.576306 7.512958 3.451487 3.938032 14 C 2.478681 3.114020 3.338168 2.522421 1.403830 15 H 2.858462 3.676204 3.285762 3.316488 2.114316 16 H 2.567371 2.673638 3.652725 3.147965 2.186079 17 C 2.824328 3.451692 3.740159 1.399173 2.510732 18 H 3.230055 4.038458 3.797345 2.127103 3.299907 19 H 2.767283 2.934357 3.910108 2.190067 3.076995 6 7 8 9 10 6 H 0.000000 7 C 1.090909 0.000000 8 C 3.873906 2.783096 0.000000 9 C 3.411839 2.414041 1.362293 0.000000 10 C 2.132604 1.361580 2.416659 1.429720 0.000000 11 H 4.964905 3.874151 1.091108 2.131549 3.412869 12 H 4.299577 3.390216 2.138948 1.089474 2.177962 13 H 2.477793 2.139002 3.392365 2.178326 1.089059 14 C 4.684148 3.798068 2.423370 3.693397 4.247748 15 H 5.396915 4.471702 2.697556 4.011222 4.757512 16 H 5.290422 4.462131 3.152325 4.405341 4.953629 17 C 2.591093 2.421095 3.783056 4.235004 3.688232 18 H 2.616775 2.748198 4.463436 4.772676 4.053889 19 H 3.319165 3.227857 4.418111 4.961226 4.466183 11 12 13 14 15 11 H 0.000000 12 H 2.474270 0.000000 13 H 4.299427 2.488466 0.000000 14 C 2.590626 4.562084 5.335567 0.000000 15 H 2.542794 4.743916 5.821247 1.086729 0.000000 16 H 3.198108 5.233244 6.025961 1.075048 1.820735 17 C 4.670687 5.323420 4.559825 3.054597 3.882316 18 H 5.380047 5.838769 4.800055 3.849496 4.508036 19 H 5.223489 6.036649 5.320883 3.343945 4.285328 16 17 18 19 16 H 0.000000 17 C 3.472861 0.000000 18 H 4.387155 1.083117 0.000000 19 H 3.429339 1.073056 1.839620 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.360093 0.018243 0.113516 2 8 0 2.983141 0.051070 -1.163958 3 8 0 2.947559 -0.144067 1.394682 4 6 0 -0.975477 0.776677 -0.152941 5 6 0 -0.854920 -0.647690 -0.201939 6 1 0 -2.363259 2.431051 0.118539 7 6 0 -2.287523 1.343705 0.073546 8 6 0 -2.058438 -1.428514 -0.015574 9 6 0 -3.285204 -0.853850 0.128119 10 6 0 -3.403650 0.570244 0.173141 11 1 0 -1.960135 -2.514882 -0.041192 12 1 0 -4.186048 -1.462132 0.201793 13 1 0 -4.391169 1.016603 0.280931 14 6 0 0.346858 -1.366015 -0.304306 15 1 0 0.504026 -2.128901 0.453508 16 1 0 0.844076 -1.551136 -1.239309 17 6 0 0.095122 1.676354 -0.198570 18 1 0 0.202190 2.365551 0.630096 19 1 0 0.682628 1.870471 -1.075271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3090057 0.5208229 0.4723129 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 325.5195672341 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000032 0.001144 0.003822 Ang= 0.46 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) = 0.678517364865E-01 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.020046183 0.001931632 -0.001495988 2 8 -0.000223084 0.000303948 -0.000018444 3 8 -0.001947623 -0.000535293 0.000198894 4 6 0.015558033 0.016256189 -0.008346996 5 6 0.014673263 -0.011370602 -0.009355076 6 1 0.000399290 0.000181605 -0.000304230 7 6 -0.005886042 0.002035155 0.011521759 8 6 -0.005469087 -0.002461003 0.011687426 9 6 0.001049530 -0.006134996 0.000095486 10 6 0.000505011 0.006188727 0.000220683 11 1 0.000434405 -0.000140892 -0.000201856 12 1 -0.000419078 0.000406290 -0.000511153 13 1 -0.000410444 -0.000445123 -0.000470442 14 6 -0.004876202 0.001556402 0.001985499 15 1 -0.001321977 -0.006213532 -0.005502013 16 1 0.008445820 0.011116711 0.001366221 17 6 -0.006209427 -0.010385194 0.002022946 18 1 -0.003050544 0.008187274 -0.007649653 19 1 0.008794338 -0.010477299 0.004756937 ------------------------------------------------------------------- Cartesian Forces: Max 0.020046183 RMS 0.006800424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012786970 RMS 0.003823925 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04463 -0.00284 0.00329 0.00691 0.00773 Eigenvalues --- 0.01145 0.01232 0.01687 0.01740 0.01892 Eigenvalues --- 0.02415 0.02642 0.02651 0.02664 0.02744 Eigenvalues --- 0.02970 0.03068 0.03116 0.04384 0.04658 Eigenvalues --- 0.04927 0.05091 0.06152 0.08485 0.10434 Eigenvalues --- 0.10909 0.11035 0.11188 0.12112 0.14929 Eigenvalues --- 0.15162 0.15884 0.23447 0.25108 0.25282 Eigenvalues --- 0.26047 0.26289 0.26578 0.26648 0.27691 Eigenvalues --- 0.28120 0.36466 0.37946 0.47209 0.49511 Eigenvalues --- 0.51422 0.52377 0.53227 0.53748 0.68549 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 D42 A27 1 0.78770 -0.26005 -0.23436 0.16941 -0.14791 A33 D39 A25 D41 A6 1 -0.14486 0.13604 0.13586 0.12847 -0.12180 RFO step: Lambda0=7.314371602D-04 Lambda=-3.31945453D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.05343337 RMS(Int)= 0.00606067 Iteration 2 RMS(Cart)= 0.00844939 RMS(Int)= 0.00046532 Iteration 3 RMS(Cart)= 0.00002029 RMS(Int)= 0.00046513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046513 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68661 -0.00010 0.00000 0.00115 0.00115 2.68775 R2 2.68105 -0.00050 0.00000 -0.00076 -0.00076 2.68029 R3 4.68403 -0.01257 0.00000 0.00000 0.00000 4.68403 R4 5.33721 -0.01279 0.00000 -0.26086 -0.26078 5.07643 R5 2.70287 0.01224 0.00000 0.02947 0.02931 2.73219 R6 2.73474 0.00643 0.00000 0.01386 0.01382 2.74856 R7 2.64405 -0.01207 0.00000 -0.02752 -0.02761 2.61644 R8 2.73382 0.00626 0.00000 0.01196 0.01194 2.74577 R9 2.65285 -0.00829 0.00000 -0.02718 -0.02720 2.62566 R10 2.06152 0.00017 0.00000 0.00003 0.00003 2.06155 R11 2.57301 0.00005 0.00000 -0.00318 -0.00317 2.56984 R12 2.57436 0.00004 0.00000 -0.00332 -0.00328 2.57108 R13 2.06189 0.00016 0.00000 -0.00011 -0.00011 2.06179 R14 2.70178 0.00650 0.00000 0.01159 0.01164 2.71342 R15 2.05881 0.00012 0.00000 -0.00016 -0.00016 2.05865 R16 2.05802 0.00014 0.00000 0.00004 0.00004 2.05806 R17 2.05362 0.00015 0.00000 0.00254 0.00254 2.05616 R18 2.03155 0.00048 0.00000 0.00224 0.00224 2.03378 R19 2.04680 -0.00065 0.00000 0.00386 0.00386 2.05065 R20 2.02778 -0.00010 0.00000 0.00320 0.00320 2.03099 A1 2.25570 0.00163 0.00000 0.00527 0.00519 2.26089 A2 1.78993 -0.00249 0.00000 -0.02353 -0.02323 1.76670 A3 1.81172 -0.00257 0.00000 -0.03172 -0.03134 1.78038 A4 2.00937 -0.00039 0.00000 0.01116 0.01093 2.02030 A5 2.09326 0.00041 0.00000 0.01335 0.01271 2.10597 A6 1.22162 0.00426 0.00000 0.04001 0.03966 1.26129 A7 2.06233 -0.00115 0.00000 -0.00778 -0.00763 2.05469 A8 2.18307 0.00040 0.00000 0.00487 0.00436 2.18743 A9 2.03408 0.00064 0.00000 0.00144 0.00164 2.03572 A10 2.05213 -0.00117 0.00000 -0.00136 -0.00137 2.05076 A11 2.19472 0.00071 0.00000 -0.00661 -0.00709 2.18762 A12 2.03242 0.00036 0.00000 0.00669 0.00710 2.03952 A13 2.04872 -0.00035 0.00000 -0.00472 -0.00468 2.04404 A14 2.13183 -0.00025 0.00000 0.00279 0.00270 2.13453 A15 2.10166 0.00058 0.00000 0.00184 0.00189 2.10355 A16 2.13538 -0.00020 0.00000 0.00061 0.00053 2.13591 A17 2.04813 -0.00039 0.00000 -0.00403 -0.00399 2.04414 A18 2.09857 0.00056 0.00000 0.00319 0.00321 2.10179 A19 2.09220 0.00138 0.00000 0.00200 0.00202 2.09422 A20 2.11322 -0.00013 0.00000 0.00287 0.00286 2.11608 A21 2.07773 -0.00125 0.00000 -0.00486 -0.00487 2.07286 A22 2.08934 0.00132 0.00000 0.00298 0.00295 2.09229 A23 2.11498 -0.00008 0.00000 0.00238 0.00239 2.11737 A24 2.07886 -0.00124 0.00000 -0.00535 -0.00534 2.07352 A25 1.97933 -0.00405 0.00000 -0.06251 -0.06189 1.91744 A26 1.72848 0.00282 0.00000 0.05517 0.05583 1.78430 A27 1.43752 -0.00391 0.00000 -0.03183 -0.03218 1.40534 A28 2.01769 0.00086 0.00000 0.00862 0.00939 2.02708 A29 2.15014 0.00229 0.00000 0.01884 0.01648 2.16662 A30 2.00283 -0.00053 0.00000 -0.00649 -0.00609 1.99674 A31 1.80547 -0.00231 0.00000 0.00952 0.00872 1.81419 A32 1.78212 0.00448 0.00000 0.05285 0.05251 1.83463 A33 1.32576 -0.00500 0.00000 -0.04841 -0.04731 1.27845 A34 2.04861 0.00009 0.00000 -0.00577 -0.00657 2.04204 A35 2.16748 0.00144 0.00000 0.01630 0.01618 2.18365 A36 2.04412 -0.00084 0.00000 -0.01360 -0.01267 2.03145 D1 -1.96317 -0.00113 0.00000 -0.01706 -0.01755 -1.98072 D2 2.17204 -0.00199 0.00000 -0.03203 -0.03195 2.14008 D3 0.18267 -0.00078 0.00000 -0.01760 -0.01665 0.16601 D4 1.78729 -0.00037 0.00000 -0.01018 -0.01067 1.77661 D5 -0.36070 -0.00123 0.00000 -0.02515 -0.02507 -0.38577 D6 -2.35007 -0.00003 0.00000 -0.01073 -0.00977 -2.35984 D7 -0.21233 -0.00239 0.00000 -0.03703 -0.03768 -0.25001 D8 -2.36032 -0.00325 0.00000 -0.05200 -0.05208 -2.41239 D9 1.93350 -0.00205 0.00000 -0.03758 -0.03678 1.89672 D10 1.92095 0.00157 0.00000 0.03015 0.03004 1.95099 D11 -2.22712 0.00262 0.00000 0.04976 0.05004 -2.17709 D12 -0.21523 0.00037 0.00000 0.02062 0.01999 -0.19525 D13 -1.68708 0.00106 0.00000 0.00741 0.00738 -1.67970 D14 0.44803 0.00210 0.00000 0.02702 0.02738 0.47541 D15 2.45992 -0.00015 0.00000 -0.00212 -0.00267 2.45725 D16 0.20083 0.00259 0.00000 0.03734 0.03798 0.23881 D17 2.33595 0.00363 0.00000 0.05696 0.05797 2.39392 D18 -1.93535 0.00139 0.00000 0.02782 0.02792 -1.90743 D19 -0.00410 -0.00024 0.00000 -0.00433 -0.00460 -0.00871 D20 -3.04691 0.00111 0.00000 0.01133 0.01072 -3.03619 D21 3.04152 -0.00159 0.00000 -0.02319 -0.02366 3.01786 D22 -0.00128 -0.00024 0.00000 -0.00754 -0.00834 -0.00962 D23 3.13115 -0.00009 0.00000 -0.00152 -0.00147 3.12967 D24 -0.05761 -0.00047 0.00000 -0.00389 -0.00369 -0.06130 D25 0.07732 0.00114 0.00000 0.01549 0.01571 0.09302 D26 -3.11144 0.00077 0.00000 0.01312 0.01349 -3.09795 D27 -0.18662 -0.00198 0.00000 -0.03449 -0.03515 -0.22177 D28 -2.13284 -0.00598 0.00000 -0.10234 -0.10211 -2.23495 D29 1.24459 -0.00937 0.00000 -0.08485 -0.08510 1.15949 D30 2.86041 -0.00340 0.00000 -0.05355 -0.05448 2.80592 D31 0.91419 -0.00740 0.00000 -0.12140 -0.12145 0.79274 D32 -1.99157 -0.01079 0.00000 -0.10390 -0.10444 -2.09601 D33 0.06339 0.00082 0.00000 0.01010 0.01028 0.07367 D34 -3.12855 0.00026 0.00000 0.00496 0.00502 -3.12353 D35 3.11546 -0.00037 0.00000 -0.00481 -0.00449 3.11096 D36 -0.07648 -0.00093 0.00000 -0.00994 -0.00976 -0.08624 D37 0.22784 0.00256 0.00000 0.03492 0.03402 0.26186 D38 2.20710 0.00394 0.00000 0.06817 0.06813 2.27523 D39 -1.45335 0.00933 0.00000 0.11082 0.11107 -1.34228 D40 -2.81595 0.00397 0.00000 0.05081 0.04968 -2.76628 D41 -0.83669 0.00535 0.00000 0.08406 0.08378 -0.75291 D42 1.78604 0.01074 0.00000 0.12671 0.12672 1.91276 D43 0.06142 0.00071 0.00000 0.00702 0.00705 0.06846 D44 -3.07357 0.00065 0.00000 0.00479 0.00472 -3.06885 D45 -3.12874 0.00030 0.00000 0.00441 0.00458 -3.12416 D46 0.01946 0.00024 0.00000 0.00218 0.00225 0.02172 D47 -0.06186 -0.00077 0.00000 -0.00770 -0.00771 -0.06957 D48 3.07079 -0.00079 0.00000 -0.00654 -0.00662 3.06417 D49 3.13150 -0.00017 0.00000 -0.00222 -0.00207 3.12943 D50 -0.01904 -0.00019 0.00000 -0.00106 -0.00098 -0.02003 D51 -0.00138 -0.00006 0.00000 -0.00102 -0.00113 -0.00251 D52 3.13375 0.00000 0.00000 0.00120 0.00117 3.13492 D53 -3.13421 -0.00005 0.00000 -0.00219 -0.00223 -3.13643 D54 0.00092 0.00002 0.00000 0.00003 0.00007 0.00099 Item Value Threshold Converged? Maximum Force 0.012583 0.000450 NO RMS Force 0.003636 0.000300 NO Maximum Displacement 0.201303 0.001800 NO RMS Displacement 0.058536 0.001200 NO Predicted change in Energy=-1.435249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.273615 -0.355734 0.306569 2 8 0 0.953809 -0.362906 -0.942517 3 8 0 0.794932 -0.484435 1.619341 4 6 0 -2.898082 0.452955 -0.154392 5 6 0 -2.855817 -0.992234 -0.158227 6 1 0 -4.209014 2.182302 0.052551 7 6 0 -4.190313 1.091609 0.039944 8 6 0 -4.108248 -1.700609 0.043822 9 6 0 -5.301595 -1.055481 0.148007 10 6 0 -5.344291 0.379760 0.144535 11 1 0 -4.066529 -2.790780 0.057115 12 1 0 -6.237310 -1.607609 0.227745 13 1 0 -6.310507 0.876171 0.222625 14 6 0 -1.700552 -1.762374 -0.211013 15 1 0 -1.618921 -2.555596 0.529284 16 1 0 -1.125456 -1.928019 -1.105496 17 6 0 -1.793101 1.286397 -0.191894 18 1 0 -1.731669 2.057624 0.569030 19 1 0 -1.116612 1.379159 -1.021863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422297 0.000000 3 O 1.418347 2.569655 0.000000 4 C 3.305468 4.015449 4.202759 0.000000 5 C 3.227152 3.940103 4.092136 1.445812 0.000000 6 H 5.157530 5.841488 5.882669 2.179911 3.457347 7 C 4.700270 5.435332 5.461783 1.454478 2.482449 8 C 4.591127 5.327920 5.291740 2.478231 1.452998 9 C 5.621188 6.387408 6.297504 2.853717 2.465686 10 C 5.668163 6.434228 6.372750 2.465493 2.857715 11 H 4.982823 5.665477 5.602998 3.454247 2.178753 12 H 6.630652 7.391278 7.256066 3.942385 3.458635 13 H 6.698903 7.460774 7.368130 3.459176 3.945994 14 C 2.478681 3.088566 3.348248 2.518921 1.389438 15 H 2.910444 3.686872 3.362234 3.339917 2.108716 16 H 2.534443 2.607582 3.632707 3.117024 2.183383 17 C 2.686331 3.290767 3.621372 1.384563 2.514490 18 H 3.148706 3.918613 3.734827 2.111592 3.330803 19 H 2.589849 2.706978 3.755389 2.187234 3.064997 6 7 8 9 10 6 H 0.000000 7 C 1.090927 0.000000 8 C 3.884228 2.793426 0.000000 9 C 3.418491 2.420045 1.360559 0.000000 10 C 2.132246 1.359902 2.421958 1.435880 0.000000 11 H 4.975125 3.884400 1.091050 2.131880 3.419451 12 H 4.302105 3.392822 2.139014 1.089388 2.180377 13 H 2.480157 2.138927 3.394365 2.180539 1.089080 14 C 4.682127 3.795669 2.421932 3.687289 4.241696 15 H 5.420658 4.489277 2.676457 3.994722 4.758438 16 H 5.267271 4.452362 3.204636 4.446654 4.968600 17 C 2.588250 2.416261 3.786512 4.231956 3.680506 18 H 2.533680 2.694077 4.477532 4.755319 4.005804 19 H 3.370809 3.264621 4.423860 4.980978 4.498061 11 12 13 14 15 11 H 0.000000 12 H 2.478164 0.000000 13 H 4.302251 2.484864 0.000000 14 C 2.593716 4.560552 5.329319 0.000000 15 H 2.503805 4.724312 5.820829 1.088074 0.000000 16 H 3.278099 5.292565 6.042528 1.076231 1.819304 17 C 4.674811 5.319996 4.554895 3.050235 3.912971 18 H 5.405613 5.818180 4.741475 3.898951 4.614769 19 H 5.220594 6.058370 5.364540 3.296618 4.259187 16 17 18 19 16 H 0.000000 17 C 3.407768 0.000000 18 H 4.365419 1.085159 0.000000 19 H 3.308247 1.074751 1.835633 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.293789 0.017718 0.134429 2 8 0 2.927827 0.057725 -1.138098 3 8 0 2.865525 -0.131708 1.423808 4 6 0 -0.909931 0.763659 -0.190946 5 6 0 -0.835539 -0.679603 -0.233756 6 1 0 -2.250748 2.456281 0.107804 7 6 0 -2.208143 1.366978 0.066267 8 6 0 -2.063592 -1.421791 -0.005181 9 6 0 -3.266452 -0.807436 0.158579 10 6 0 -3.341321 0.626057 0.193846 11 1 0 -1.997055 -2.510685 -0.021657 12 1 0 -4.186048 -1.383026 0.257611 13 1 0 -4.314890 1.097723 0.319506 14 6 0 0.333949 -1.421072 -0.348036 15 1 0 0.460318 -2.230503 0.368035 16 1 0 0.879500 -1.550789 -1.266634 17 6 0 0.174031 1.623278 -0.246587 18 1 0 0.246000 2.376393 0.531366 19 1 0 0.817463 1.752559 -1.097686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2872540 0.5398232 0.4884123 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 327.0739879381 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.004396 0.001490 0.004985 Ang= 0.78 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) = 0.545096427141E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.018322441 0.000103763 -0.000279579 2 8 0.000794506 0.000571976 -0.000035106 3 8 -0.001497453 -0.000206077 0.000247384 4 6 0.007189972 0.004863427 -0.006902632 5 6 0.007782863 -0.001923420 -0.007360141 6 1 0.000277401 0.000058920 -0.000372525 7 6 -0.005690220 -0.000473964 0.010424014 8 6 -0.005362277 0.000095811 0.010595286 9 6 0.002610012 -0.004952494 -0.000117473 10 6 0.002335708 0.005073873 0.000115628 11 1 0.000347622 -0.000023169 -0.000159832 12 1 -0.000282931 0.000396638 -0.000340221 13 1 -0.000281965 -0.000413556 -0.000341128 14 6 -0.001306361 -0.000478772 0.000987214 15 1 -0.000899462 -0.005815686 -0.006279771 16 1 0.007630544 0.010107137 0.002220580 17 6 -0.000326117 -0.006353748 0.001535996 18 1 -0.001479248 0.007705418 -0.008078703 19 1 0.006479848 -0.008336075 0.004141011 ------------------------------------------------------------------- Cartesian Forces: Max 0.018322441 RMS 0.005073255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010937102 RMS 0.003022819 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04433 0.00116 0.00368 0.00724 0.01031 Eigenvalues --- 0.01165 0.01232 0.01711 0.01787 0.01894 Eigenvalues --- 0.02425 0.02637 0.02657 0.02715 0.02743 Eigenvalues --- 0.02970 0.03070 0.03141 0.04435 0.04662 Eigenvalues --- 0.04900 0.05074 0.06172 0.08525 0.10349 Eigenvalues --- 0.10909 0.11009 0.11185 0.11985 0.14918 Eigenvalues --- 0.15167 0.15852 0.23483 0.25109 0.25281 Eigenvalues --- 0.26042 0.26312 0.26581 0.26670 0.27691 Eigenvalues --- 0.28119 0.36788 0.37872 0.47212 0.49513 Eigenvalues --- 0.51422 0.52343 0.53268 0.53742 0.68639 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 D42 A33 1 0.76310 -0.27352 -0.24582 0.18481 -0.15336 D39 A27 D41 A25 A6 1 0.15041 -0.14802 0.13824 0.12896 -0.12123 RFO step: Lambda0=7.568864429D-04 Lambda=-2.50949869D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.05989646 RMS(Int)= 0.00704543 Iteration 2 RMS(Cart)= 0.00987989 RMS(Int)= 0.00053093 Iteration 3 RMS(Cart)= 0.00002690 RMS(Int)= 0.00053063 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053063 Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68775 0.00041 0.00000 0.00287 0.00287 2.69062 R2 2.68029 -0.00030 0.00000 0.00000 0.00000 2.68029 R3 4.68403 -0.01094 0.00000 0.00000 0.00000 4.68403 R4 5.07643 -0.01067 0.00000 -0.26873 -0.26855 4.80788 R5 2.73219 0.00437 0.00000 0.00686 0.00651 2.73870 R6 2.74856 0.00444 0.00000 0.01667 0.01659 2.76515 R7 2.61644 -0.00413 0.00000 -0.00614 -0.00642 2.61002 R8 2.74577 0.00422 0.00000 0.01536 0.01533 2.76110 R9 2.62566 -0.00272 0.00000 -0.01074 -0.01072 2.61494 R10 2.06155 0.00005 0.00000 0.00017 0.00017 2.06172 R11 2.56984 -0.00239 0.00000 -0.01104 -0.01103 2.55881 R12 2.57108 -0.00239 0.00000 -0.01125 -0.01114 2.55995 R13 2.06179 0.00003 0.00000 0.00001 0.00001 2.06180 R14 2.71342 0.00367 0.00000 0.01421 0.01433 2.72775 R15 2.05865 0.00002 0.00000 -0.00003 -0.00003 2.05861 R16 2.05806 0.00004 0.00000 0.00022 0.00022 2.05829 R17 2.05616 -0.00010 0.00000 0.00031 0.00031 2.05647 R18 2.03378 0.00068 0.00000 0.00257 0.00257 2.03636 R19 2.05065 -0.00027 0.00000 0.00257 0.00257 2.05322 R20 2.03099 0.00016 0.00000 0.00322 0.00322 2.03420 A1 2.26089 0.00098 0.00000 -0.00145 -0.00160 2.25929 A2 1.76670 -0.00218 0.00000 -0.02074 -0.02028 1.74642 A3 1.78038 -0.00241 0.00000 -0.03147 -0.03128 1.74910 A4 2.02030 0.00020 0.00000 0.01781 0.01757 2.03787 A5 2.10597 0.00058 0.00000 0.01137 0.01047 2.11644 A6 1.26129 0.00384 0.00000 0.04495 0.04429 1.30558 A7 2.05469 -0.00077 0.00000 -0.00518 -0.00486 2.04984 A8 2.18743 0.00005 0.00000 0.00621 0.00521 2.19264 A9 2.03572 0.00060 0.00000 -0.00229 -0.00174 2.03398 A10 2.05076 -0.00088 0.00000 0.00039 0.00034 2.05110 A11 2.18762 0.00086 0.00000 -0.00182 -0.00261 2.18502 A12 2.03952 -0.00010 0.00000 0.00022 0.00100 2.04052 A13 2.04404 -0.00038 0.00000 -0.00537 -0.00528 2.03876 A14 2.13453 0.00005 0.00000 0.00162 0.00143 2.13595 A15 2.10355 0.00032 0.00000 0.00371 0.00383 2.10738 A16 2.13591 0.00015 0.00000 -0.00024 -0.00037 2.13554 A17 2.04414 -0.00047 0.00000 -0.00495 -0.00488 2.03926 A18 2.10179 0.00031 0.00000 0.00515 0.00520 2.10698 A19 2.09422 0.00072 0.00000 0.00101 0.00108 2.09530 A20 2.11608 0.00012 0.00000 0.00531 0.00527 2.12135 A21 2.07286 -0.00084 0.00000 -0.00630 -0.00634 2.06652 A22 2.09229 0.00067 0.00000 0.00211 0.00208 2.09437 A23 2.11737 0.00016 0.00000 0.00472 0.00474 2.12211 A24 2.07352 -0.00083 0.00000 -0.00683 -0.00681 2.06671 A25 1.91744 -0.00354 0.00000 -0.07372 -0.07318 1.84426 A26 1.78430 0.00259 0.00000 0.05717 0.05817 1.84247 A27 1.40534 -0.00325 0.00000 -0.01794 -0.01852 1.38682 A28 2.02708 0.00077 0.00000 0.01014 0.01094 2.03801 A29 2.16662 0.00184 0.00000 0.01517 0.01321 2.17983 A30 1.99674 -0.00063 0.00000 -0.00749 -0.00734 1.98940 A31 1.81419 -0.00257 0.00000 -0.00175 -0.00318 1.81101 A32 1.83463 0.00363 0.00000 0.03438 0.03432 1.86895 A33 1.27845 -0.00286 0.00000 -0.00063 0.00061 1.27906 A34 2.04204 0.00053 0.00000 -0.00181 -0.00186 2.04018 A35 2.18365 0.00098 0.00000 0.01352 0.01344 2.19709 A36 2.03145 -0.00103 0.00000 -0.01948 -0.01972 2.01172 D1 -1.98072 -0.00152 0.00000 -0.03385 -0.03436 -2.01508 D2 2.14008 -0.00214 0.00000 -0.04184 -0.04167 2.09842 D3 0.16601 -0.00073 0.00000 -0.02611 -0.02534 0.14067 D4 1.77661 -0.00078 0.00000 -0.02679 -0.02721 1.74940 D5 -0.38577 -0.00140 0.00000 -0.03478 -0.03451 -0.42028 D6 -2.35984 0.00001 0.00000 -0.01905 -0.01819 -2.37803 D7 -0.25001 -0.00286 0.00000 -0.05446 -0.05536 -0.30537 D8 -2.41239 -0.00348 0.00000 -0.06245 -0.06267 -2.47506 D9 1.89672 -0.00207 0.00000 -0.04671 -0.04635 1.85038 D10 1.95099 0.00207 0.00000 0.05219 0.05222 2.00321 D11 -2.17709 0.00316 0.00000 0.06566 0.06529 -2.11180 D12 -0.19525 0.00083 0.00000 0.03772 0.03744 -0.15781 D13 -1.67970 0.00091 0.00000 0.01488 0.01507 -1.66463 D14 0.47541 0.00199 0.00000 0.02834 0.02813 0.50354 D15 2.45725 -0.00034 0.00000 0.00041 0.00029 2.45754 D16 0.23881 0.00304 0.00000 0.05742 0.05817 0.29698 D17 2.39392 0.00413 0.00000 0.07088 0.07124 2.46516 D18 -1.90743 0.00180 0.00000 0.04295 0.04339 -1.86403 D19 -0.00871 -0.00012 0.00000 -0.00180 -0.00226 -0.01096 D20 -3.03619 0.00112 0.00000 0.01126 0.01051 -3.02568 D21 3.01786 -0.00130 0.00000 -0.01554 -0.01636 3.00150 D22 -0.00962 -0.00006 0.00000 -0.00248 -0.00359 -0.01321 D23 3.12967 -0.00008 0.00000 -0.00010 -0.00007 3.12960 D24 -0.06130 -0.00039 0.00000 -0.00092 -0.00065 -0.06195 D25 0.09302 0.00103 0.00000 0.01184 0.01225 0.10527 D26 -3.09795 0.00072 0.00000 0.01102 0.01167 -3.08628 D27 -0.22177 -0.00252 0.00000 -0.05696 -0.05778 -0.27955 D28 -2.23495 -0.00553 0.00000 -0.09732 -0.09716 -2.33211 D29 1.15949 -0.00764 0.00000 -0.05732 -0.05765 1.10184 D30 2.80592 -0.00377 0.00000 -0.07075 -0.07196 2.73396 D31 0.79274 -0.00678 0.00000 -0.11110 -0.11134 0.68140 D32 -2.09601 -0.00889 0.00000 -0.07110 -0.07183 -2.16783 D33 0.07367 0.00057 0.00000 0.00380 0.00414 0.07781 D34 -3.12353 0.00024 0.00000 0.00311 0.00322 -3.12031 D35 3.11096 -0.00049 0.00000 -0.00828 -0.00780 3.10316 D36 -0.08624 -0.00083 0.00000 -0.00897 -0.00872 -0.09495 D37 0.26186 0.00279 0.00000 0.04673 0.04521 0.30708 D38 2.27523 0.00406 0.00000 0.07371 0.07350 2.34873 D39 -1.34228 0.00864 0.00000 0.11455 0.11458 -1.22770 D40 -2.76628 0.00407 0.00000 0.05971 0.05795 -2.70833 D41 -0.75291 0.00534 0.00000 0.08669 0.08624 -0.66667 D42 1.91276 0.00993 0.00000 0.12753 0.12732 2.04009 D43 0.06846 0.00052 0.00000 0.00205 0.00210 0.07056 D44 -3.06885 0.00049 0.00000 0.00061 0.00051 -3.06835 D45 -3.12416 0.00018 0.00000 0.00095 0.00124 -3.12291 D46 0.02172 0.00015 0.00000 -0.00048 -0.00035 0.02137 D47 -0.06957 -0.00058 0.00000 -0.00305 -0.00307 -0.07263 D48 3.06417 -0.00054 0.00000 -0.00099 -0.00111 3.06306 D49 3.12943 -0.00020 0.00000 -0.00203 -0.00180 3.12763 D50 -0.02003 -0.00017 0.00000 0.00003 0.00016 -0.01987 D51 -0.00251 -0.00002 0.00000 0.00011 -0.00008 -0.00258 D52 3.13492 0.00002 0.00000 0.00154 0.00149 3.13641 D53 -3.13643 -0.00006 0.00000 -0.00195 -0.00202 -3.13846 D54 0.00099 -0.00002 0.00000 -0.00052 -0.00045 0.00054 Item Value Threshold Converged? Maximum Force 0.010402 0.000450 NO RMS Force 0.002838 0.000300 NO Maximum Displacement 0.264000 0.001800 NO RMS Displacement 0.065220 0.001200 NO Predicted change in Energy=-1.167900D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.168834 -0.301533 0.357005 2 8 0 0.888934 -0.283385 -0.871153 3 8 0 0.655229 -0.403598 1.685431 4 6 0 -2.868735 0.430822 -0.181065 5 6 0 -2.847402 -1.018247 -0.190642 6 1 0 -4.159337 2.175760 0.066271 7 6 0 -4.157183 1.084872 0.049666 8 6 0 -4.110720 -1.713595 0.044666 9 6 0 -5.286911 -1.054921 0.178245 10 6 0 -5.311106 0.388339 0.179278 11 1 0 -4.078238 -2.804114 0.055447 12 1 0 -6.230741 -1.589070 0.281193 13 1 0 -6.272006 0.890506 0.283450 14 6 0 -1.706930 -1.798579 -0.262853 15 1 0 -1.645973 -2.642049 0.422056 16 1 0 -1.080738 -1.895911 -1.134413 17 6 0 -1.759279 1.252146 -0.227393 18 1 0 -1.729117 2.077691 0.478363 19 1 0 -1.054240 1.315069 -1.038387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423814 0.000000 3 O 1.418349 2.570057 0.000000 4 C 3.170597 3.886694 4.074112 0.000000 5 C 3.148218 3.868246 4.020681 1.449258 0.000000 6 H 4.995455 5.693084 5.696913 2.184408 3.462493 7 C 4.553130 5.308798 5.296280 1.463256 2.489253 8 C 4.517306 5.280224 5.207924 2.488374 1.461112 9 C 5.510417 6.311700 6.164808 2.860789 2.467514 10 C 5.526052 6.324169 6.204258 2.469176 2.860972 11 H 4.938772 5.646721 5.552031 3.461740 2.182851 12 H 6.528250 7.329562 7.126978 3.949269 3.463444 13 H 6.550632 7.347802 7.185182 3.465449 3.949178 14 C 2.478681 3.066651 3.364756 2.515295 1.383767 15 H 2.962392 3.696138 3.449973 3.361761 2.110820 16 H 2.515511 2.559131 3.632093 3.085367 2.186802 17 C 2.544221 3.128149 3.497176 1.381163 2.517945 18 H 3.045924 3.774926 3.646768 2.108494 3.359012 19 H 2.460982 2.521696 3.646270 2.193008 3.062428 6 7 8 9 10 6 H 0.000000 7 C 1.091017 0.000000 8 C 3.889718 2.798857 0.000000 9 C 3.423633 2.423124 1.354665 0.000000 10 C 2.129370 1.354066 2.424288 1.443464 0.000000 11 H 4.980546 3.889791 1.091056 2.129705 3.424479 12 H 4.302423 3.391638 2.136806 1.089370 2.183177 13 H 2.482421 2.136565 3.392568 2.183155 1.089198 14 C 4.681666 3.796801 2.424871 3.682915 4.238889 15 H 5.445628 4.509411 2.660719 3.979302 4.761868 16 H 5.243846 4.444280 3.256418 4.485781 4.983934 17 C 2.588354 2.419646 3.794590 4.234535 3.677910 18 H 2.466862 2.658002 4.498218 4.749866 3.971650 19 H 3.406272 3.296226 4.437102 5.001254 4.523543 11 12 13 14 15 11 H 0.000000 12 H 2.482048 0.000000 13 H 4.302885 2.479920 0.000000 14 C 2.595288 4.561222 5.326307 0.000000 15 H 2.465072 4.706241 5.822228 1.088236 0.000000 16 H 3.350464 5.349825 6.060010 1.077593 1.816263 17 C 4.680899 5.322136 4.555925 3.051381 3.949605 18 H 5.434082 5.809356 4.699493 3.946563 4.720807 19 H 5.225773 6.080417 5.399314 3.274486 4.259321 16 17 18 19 16 H 0.000000 17 C 3.345649 0.000000 18 H 4.337159 1.086519 0.000000 19 H 3.212524 1.076453 1.826905 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.216964 0.014988 0.161233 2 8 0 2.885516 0.052618 -1.095298 3 8 0 2.758310 -0.103021 1.466886 4 6 0 -0.842816 0.742237 -0.240690 5 6 0 -0.816849 -0.706472 -0.270916 6 1 0 -2.128141 2.478443 0.083608 7 6 0 -2.122875 1.387896 0.052042 8 6 0 -2.066907 -1.410038 0.006933 9 6 0 -3.238845 -0.757992 0.198024 10 6 0 -3.268006 0.685014 0.219754 11 1 0 -2.030206 -2.500463 0.001477 12 1 0 -4.175734 -1.297296 0.332625 13 1 0 -4.225512 1.181836 0.370426 14 6 0 0.322367 -1.481138 -0.400882 15 1 0 0.414575 -2.333517 0.269345 16 1 0 0.912263 -1.564167 -1.298844 17 6 0 0.260900 1.568595 -0.321655 18 1 0 0.317387 2.384658 0.393449 19 1 0 0.931524 1.645306 -1.160184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2566569 0.5618508 0.5074552 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 328.7750173041 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.007522 0.002555 0.005494 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.432741309916E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.018933272 -0.002725329 -0.000281752 2 8 0.002227237 0.000526862 0.000255865 3 8 -0.001157569 0.000255132 0.000370549 4 6 0.001235974 0.002349535 -0.004769529 5 6 0.003068033 -0.000196864 -0.004688488 6 1 0.000261003 -0.000016434 -0.000309277 7 6 0.001496762 -0.000260854 0.007719469 8 6 0.001144875 0.000189036 0.007894371 9 6 -0.000853179 0.000320843 0.000185619 10 6 -0.000937089 -0.000518321 0.000395534 11 1 0.000320447 0.000028422 -0.000104189 12 1 -0.000206013 0.000365980 -0.000141211 13 1 -0.000212660 -0.000366990 -0.000179105 14 6 0.001728573 0.001662772 0.000941157 15 1 -0.000500501 -0.004748799 -0.006317389 16 1 0.005833939 0.008448914 0.002561438 17 6 0.002759999 -0.005951477 0.002261352 18 1 -0.000538603 0.006283381 -0.007420778 19 1 0.003262045 -0.005645809 0.001626363 ------------------------------------------------------------------- Cartesian Forces: Max 0.018933272 RMS 0.004043522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011662907 RMS 0.002527407 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04456 -0.00011 0.00362 0.00738 0.01121 Eigenvalues --- 0.01231 0.01248 0.01713 0.01828 0.01981 Eigenvalues --- 0.02433 0.02629 0.02658 0.02742 0.02772 Eigenvalues --- 0.02969 0.03079 0.03183 0.04501 0.04705 Eigenvalues --- 0.04886 0.05057 0.06204 0.08542 0.10312 Eigenvalues --- 0.10909 0.10971 0.11186 0.11854 0.14909 Eigenvalues --- 0.15163 0.15827 0.23650 0.25109 0.25282 Eigenvalues --- 0.26036 0.26313 0.26578 0.26673 0.27693 Eigenvalues --- 0.28119 0.36783 0.37742 0.47290 0.49514 Eigenvalues --- 0.51423 0.52308 0.53264 0.53740 0.68623 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 D42 A33 1 0.76246 -0.27457 -0.24793 0.18530 -0.15876 D39 A27 D41 A25 A6 1 0.15277 -0.14264 0.13658 0.12633 -0.12486 RFO step: Lambda0=1.737833461D-04 Lambda=-2.06223778D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.09428210 RMS(Int)= 0.00736389 Iteration 2 RMS(Cart)= 0.01003724 RMS(Int)= 0.00106330 Iteration 3 RMS(Cart)= 0.00002703 RMS(Int)= 0.00106315 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00106315 Iteration 1 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69062 0.00091 0.00000 0.00602 0.00602 2.69663 R2 2.68029 -0.00007 0.00000 0.00129 0.00129 2.68158 R3 4.68403 -0.01166 0.00000 0.00000 0.00000 4.68403 R4 4.80788 -0.00875 0.00000 -0.25064 -0.25007 4.55782 R5 2.73870 0.00099 0.00000 0.00937 0.00858 2.74728 R6 2.76515 0.00032 0.00000 0.00204 0.00181 2.76697 R7 2.61002 -0.00214 0.00000 -0.00347 -0.00399 2.60603 R8 2.76110 0.00064 0.00000 0.00255 0.00245 2.76355 R9 2.61494 -0.00151 0.00000 -0.01017 -0.01014 2.60480 R10 2.06172 -0.00002 0.00000 -0.00019 -0.00019 2.06153 R11 2.55881 0.00130 0.00000 0.00604 0.00613 2.56494 R12 2.55995 0.00107 0.00000 0.00523 0.00550 2.56545 R13 2.06180 -0.00002 0.00000 -0.00029 -0.00029 2.06151 R14 2.72775 -0.00035 0.00000 0.00014 0.00050 2.72825 R15 2.05861 -0.00001 0.00000 -0.00051 -0.00051 2.05811 R16 2.05829 0.00000 0.00000 -0.00014 -0.00014 2.05815 R17 2.05647 -0.00032 0.00000 0.00029 0.00029 2.05676 R18 2.03636 0.00056 0.00000 0.00305 0.00305 2.03941 R19 2.05322 -0.00006 0.00000 0.00430 0.00430 2.05753 R20 2.03420 0.00058 0.00000 0.00677 0.00677 2.04097 A1 2.25929 0.00012 0.00000 -0.01624 -0.01682 2.24247 A2 1.74642 -0.00162 0.00000 -0.02029 -0.01997 1.72645 A3 1.74910 -0.00170 0.00000 -0.01804 -0.01787 1.73123 A4 2.03787 0.00067 0.00000 0.03770 0.03861 2.07648 A5 2.11644 0.00042 0.00000 0.00132 0.00042 2.11685 A6 1.30558 0.00332 0.00000 0.04043 0.03759 1.34317 A7 2.04984 -0.00004 0.00000 -0.00350 -0.00276 2.04707 A8 2.19264 -0.00020 0.00000 0.00134 -0.00132 2.19133 A9 2.03398 0.00013 0.00000 0.00086 0.00261 2.03659 A10 2.05110 -0.00030 0.00000 0.00136 0.00136 2.05246 A11 2.18502 0.00080 0.00000 -0.00350 -0.00584 2.17918 A12 2.04052 -0.00063 0.00000 0.00033 0.00254 2.04307 A13 2.03876 -0.00040 0.00000 0.00005 0.00030 2.03906 A14 2.13595 0.00014 0.00000 0.00179 0.00126 2.13722 A15 2.10738 0.00025 0.00000 -0.00182 -0.00152 2.10585 A16 2.13554 0.00026 0.00000 0.00023 -0.00014 2.13540 A17 2.03926 -0.00049 0.00000 0.00010 0.00029 2.03956 A18 2.10698 0.00023 0.00000 -0.00014 0.00002 2.10700 A19 2.09530 -0.00007 0.00000 -0.00069 -0.00053 2.09477 A20 2.12135 0.00046 0.00000 0.00122 0.00113 2.12248 A21 2.06652 -0.00039 0.00000 -0.00050 -0.00059 2.06593 A22 2.09437 -0.00004 0.00000 0.00089 0.00086 2.09523 A23 2.12211 0.00044 0.00000 0.00021 0.00022 2.12233 A24 2.06671 -0.00041 0.00000 -0.00109 -0.00108 2.06563 A25 1.84426 -0.00286 0.00000 -0.08240 -0.08319 1.76106 A26 1.84247 0.00214 0.00000 0.06267 0.06512 1.90759 A27 1.38682 -0.00218 0.00000 -0.01310 -0.01339 1.37343 A28 2.03801 0.00039 0.00000 0.00726 0.00833 2.04634 A29 2.17983 0.00143 0.00000 0.02176 0.01978 2.19961 A30 1.98940 -0.00050 0.00000 -0.01207 -0.01206 1.97734 A31 1.81101 -0.00295 0.00000 -0.01919 -0.02310 1.78791 A32 1.86895 0.00279 0.00000 0.01384 0.01468 1.88363 A33 1.27906 0.00005 0.00000 0.07667 0.07856 1.35762 A34 2.04018 0.00060 0.00000 -0.00180 -0.00137 2.03881 A35 2.19709 0.00038 0.00000 0.01865 0.01829 2.21538 A36 2.01172 -0.00091 0.00000 -0.03610 -0.03810 1.97362 D1 -2.01508 -0.00226 0.00000 -0.09865 -0.09921 -2.11429 D2 2.09842 -0.00233 0.00000 -0.09675 -0.09643 2.00199 D3 0.14067 -0.00113 0.00000 -0.07575 -0.07481 0.06586 D4 1.74940 -0.00131 0.00000 -0.08957 -0.09022 1.65919 D5 -0.42028 -0.00138 0.00000 -0.08767 -0.08743 -0.50772 D6 -2.37803 -0.00018 0.00000 -0.06667 -0.06581 -2.44384 D7 -0.30537 -0.00316 0.00000 -0.10674 -0.10812 -0.41349 D8 -2.47506 -0.00324 0.00000 -0.10484 -0.10533 -2.58039 D9 1.85038 -0.00204 0.00000 -0.08384 -0.08371 1.76666 D10 2.00321 0.00263 0.00000 0.10272 0.10298 2.10619 D11 -2.11180 0.00315 0.00000 0.09729 0.09622 -2.01558 D12 -0.15781 0.00164 0.00000 0.07220 0.07224 -0.08557 D13 -1.66463 0.00084 0.00000 0.04750 0.04839 -1.61624 D14 0.50354 0.00136 0.00000 0.04207 0.04163 0.54518 D15 2.45754 -0.00015 0.00000 0.01698 0.01765 2.47519 D16 0.29698 0.00342 0.00000 0.11360 0.11438 0.41136 D17 2.46516 0.00395 0.00000 0.10817 0.10762 2.57278 D18 -1.86403 0.00243 0.00000 0.08307 0.08364 -1.78040 D19 -0.01096 0.00009 0.00000 0.00304 0.00223 -0.00874 D20 -3.02568 0.00131 0.00000 0.02046 0.01940 -3.00628 D21 3.00150 -0.00091 0.00000 -0.00935 -0.01093 2.99057 D22 -0.01321 0.00031 0.00000 0.00808 0.00624 -0.00697 D23 3.12960 -0.00015 0.00000 -0.00188 -0.00193 3.12767 D24 -0.06195 -0.00038 0.00000 -0.00151 -0.00114 -0.06309 D25 0.10527 0.00077 0.00000 0.00929 0.01029 0.11556 D26 -3.08628 0.00055 0.00000 0.00967 0.01109 -3.07520 D27 -0.27955 -0.00295 0.00000 -0.11625 -0.11695 -0.39650 D28 -2.33211 -0.00468 0.00000 -0.11906 -0.11840 -2.45051 D29 1.10184 -0.00487 0.00000 -0.03241 -0.03295 1.06889 D30 2.73396 -0.00395 0.00000 -0.12882 -0.13039 2.60357 D31 0.68140 -0.00568 0.00000 -0.13163 -0.13184 0.54956 D32 -2.16783 -0.00587 0.00000 -0.04498 -0.04639 -2.21422 D33 0.07781 0.00028 0.00000 -0.00238 -0.00166 0.07615 D34 -3.12031 0.00022 0.00000 0.00160 0.00191 -3.11840 D35 3.10316 -0.00073 0.00000 -0.01864 -0.01809 3.08508 D36 -0.09495 -0.00078 0.00000 -0.01466 -0.01452 -0.10947 D37 0.30708 0.00282 0.00000 0.08818 0.08460 0.39167 D38 2.34873 0.00370 0.00000 0.11273 0.11179 2.46053 D39 -1.22770 0.00714 0.00000 0.15561 0.15562 -1.07208 D40 -2.70833 0.00401 0.00000 0.10544 0.10176 -2.60657 D41 -0.66667 0.00489 0.00000 0.12999 0.12895 -0.53772 D42 2.04009 0.00833 0.00000 0.17287 0.17278 2.21286 D43 0.07056 0.00033 0.00000 -0.00081 -0.00061 0.06995 D44 -3.06835 0.00031 0.00000 -0.00256 -0.00271 -3.07105 D45 -3.12291 0.00007 0.00000 -0.00036 0.00027 -3.12264 D46 0.02137 0.00006 0.00000 -0.00210 -0.00183 0.01954 D47 -0.07263 -0.00036 0.00000 0.00001 -0.00013 -0.07277 D48 3.06306 -0.00024 0.00000 0.00471 0.00445 3.06750 D49 3.12763 -0.00028 0.00000 -0.00412 -0.00384 3.12378 D50 -0.01987 -0.00016 0.00000 0.00057 0.00074 -0.01913 D51 -0.00258 0.00005 0.00000 0.00173 0.00139 -0.00119 D52 3.13641 0.00007 0.00000 0.00341 0.00342 3.13983 D53 -3.13846 -0.00007 0.00000 -0.00283 -0.00305 -3.14151 D54 0.00054 -0.00005 0.00000 -0.00114 -0.00102 -0.00048 Item Value Threshold Converged? Maximum Force 0.008498 0.000450 NO RMS Force 0.002262 0.000300 NO Maximum Displacement 0.444927 0.001800 NO RMS Displacement 0.097630 0.001200 NO Predicted change in Energy=-1.299245D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.030507 -0.259225 0.449023 2 8 0 0.860955 -0.238507 -0.711256 3 8 0 0.419784 -0.303217 1.812906 4 6 0 -2.841005 0.410229 -0.227896 5 6 0 -2.839588 -1.043447 -0.246472 6 1 0 -4.100820 2.167164 0.091381 7 6 0 -4.111218 1.076591 0.066127 8 6 0 -4.100841 -1.725863 0.040202 9 6 0 -5.264026 -1.052443 0.231322 10 6 0 -5.269209 0.391219 0.243919 11 1 0 -4.081045 -2.816577 0.045061 12 1 0 -6.208689 -1.574610 0.376578 13 1 0 -6.217829 0.903704 0.397773 14 6 0 -1.711910 -1.828861 -0.353527 15 1 0 -1.679476 -2.738195 0.243680 16 1 0 -1.020960 -1.837850 -1.182498 17 6 0 -1.723322 1.214255 -0.306069 18 1 0 -1.711039 2.101040 0.325549 19 1 0 -1.015930 1.264793 -1.120637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426998 0.000000 3 O 1.419030 2.563243 0.000000 4 C 3.025223 3.789328 3.912368 0.000000 5 C 3.055514 3.815491 3.925873 1.453796 0.000000 6 H 4.804491 5.572315 5.431601 2.185382 3.465960 7 C 4.368627 5.201568 5.048275 1.464216 2.491851 8 C 4.402977 5.234152 5.059887 2.494384 1.462407 9 C 5.358047 6.250307 5.947138 2.867285 2.471086 10 C 5.343420 6.236010 5.942104 2.473690 2.863880 11 H 4.858816 5.625106 5.449744 3.467633 2.184077 12 H 6.376759 7.276567 6.900444 3.955536 3.467155 13 H 6.355843 7.255603 6.893270 3.469570 3.952083 14 C 2.478681 3.045789 3.400756 2.510809 1.378402 15 H 3.018526 3.689734 3.577497 3.388821 2.111463 16 H 2.501899 2.514273 3.661050 3.045930 2.194226 17 C 2.411892 2.992187 3.374267 1.379052 2.519290 18 H 2.935827 3.628168 3.540210 2.107597 3.389488 19 H 2.425180 2.439304 3.622927 2.204125 3.068854 6 7 8 9 10 6 H 0.000000 7 C 1.090915 0.000000 8 C 3.893364 2.802593 0.000000 9 C 3.426150 2.426735 1.357578 0.000000 10 C 2.131287 1.357309 2.426648 1.443726 0.000000 11 H 4.983995 3.893341 1.090904 2.132206 3.426548 12 H 4.304105 3.394795 2.139871 1.089103 2.182820 13 H 2.484338 2.139553 3.394719 2.182649 1.089125 14 C 4.676863 3.791363 2.423350 3.682716 4.235572 15 H 5.472536 4.527415 2.632343 3.961175 4.762290 16 H 5.210417 4.427497 3.315601 4.540855 5.005101 17 C 2.592007 2.420646 3.796946 4.238313 3.681466 18 H 2.402136 2.622528 4.520814 4.751531 3.948509 19 H 3.435085 3.320337 4.450647 5.024311 4.551431 11 12 13 14 15 11 H 0.000000 12 H 2.485810 0.000000 13 H 4.304735 2.478422 0.000000 14 C 2.597548 4.562753 5.323032 0.000000 15 H 2.411042 4.678179 5.820981 1.088392 0.000000 16 H 3.439321 5.423334 6.084474 1.079207 1.810594 17 C 4.682921 5.325626 4.559872 3.043507 3.990740 18 H 5.466127 5.808774 4.663688 3.988140 4.840030 19 H 5.235586 6.104802 5.430995 3.262444 4.280838 16 17 18 19 16 H 0.000000 17 C 3.252197 0.000000 18 H 4.273788 1.088797 0.000000 19 H 3.103264 1.080037 1.809402 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.117643 0.011596 0.206641 2 8 0 2.888195 0.005160 -0.994413 3 8 0 2.575116 -0.021632 1.549497 4 6 0 -0.774333 0.717086 -0.332553 5 6 0 -0.795452 -0.736556 -0.332162 6 1 0 -1.990038 2.497130 0.027165 7 6 0 -2.017903 1.406620 0.016737 8 6 0 -2.050481 -1.395765 0.026977 9 6 0 -3.192304 -0.702099 0.267986 10 6 0 -3.175398 0.741516 0.261947 11 1 0 -2.046663 -2.486512 0.045092 12 1 0 -4.136003 -1.207737 0.467757 13 1 0 -4.107246 1.270495 0.456971 14 6 0 0.313529 -1.540608 -0.485958 15 1 0 0.362800 -2.442917 0.120680 16 1 0 0.961196 -1.570506 -1.348698 17 6 0 0.349743 1.502672 -0.477788 18 1 0 0.407316 2.396867 0.140741 19 1 0 1.015444 1.532213 -1.327758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2002583 0.5899266 0.5334725 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 330.6897078567 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.016465 0.005898 0.005701 Ang= 2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.308177148380E-01 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.018690968 -0.003997755 -0.004099339 2 8 0.003086181 0.000177266 0.001108284 3 8 -0.001475774 0.000636368 0.001022848 4 6 -0.004344724 -0.003493578 -0.002812764 5 6 -0.000515879 0.004341171 -0.002027901 6 1 0.000125693 -0.000148480 -0.000202011 7 6 -0.000599146 -0.002676626 0.005654540 8 6 -0.001794755 0.002500155 0.005589627 9 6 0.002636310 -0.000649180 -0.000185297 10 6 0.002385655 0.000455252 -0.000169102 11 1 0.000137629 0.000156207 -0.000132186 12 1 -0.000012231 0.000240683 -0.000002047 13 1 -0.000008227 -0.000241328 -0.000074310 14 6 0.006328884 0.003556931 0.002126139 15 1 0.000593718 -0.003219904 -0.005637863 16 1 0.003178487 0.006460867 0.002198481 17 6 0.008126074 -0.003292474 0.003824546 18 1 0.000129179 0.004371052 -0.005792086 19 1 0.000713893 -0.005176628 -0.000389563 ------------------------------------------------------------------- Cartesian Forces: Max 0.018690968 RMS 0.003930581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012502416 RMS 0.002275483 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04494 0.00123 0.00352 0.00744 0.01134 Eigenvalues --- 0.01231 0.01405 0.01712 0.01813 0.01982 Eigenvalues --- 0.02431 0.02618 0.02658 0.02740 0.02750 Eigenvalues --- 0.02971 0.03087 0.03167 0.04510 0.04687 Eigenvalues --- 0.04904 0.05034 0.06198 0.08536 0.10302 Eigenvalues --- 0.10866 0.10911 0.11187 0.11658 0.14897 Eigenvalues --- 0.15163 0.15798 0.23681 0.25105 0.25282 Eigenvalues --- 0.26026 0.26315 0.26573 0.26679 0.27692 Eigenvalues --- 0.28119 0.36742 0.37560 0.47159 0.49515 Eigenvalues --- 0.51424 0.52259 0.53267 0.53739 0.68706 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 D42 A33 1 0.77866 -0.26767 -0.24388 0.17479 -0.16757 D39 A27 A6 A25 D41 1 0.14467 -0.13238 -0.13066 0.12728 0.12632 RFO step: Lambda0=5.435014030D-05 Lambda=-1.63601302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.13493315 RMS(Int)= 0.00912928 Iteration 2 RMS(Cart)= 0.01217702 RMS(Int)= 0.00192291 Iteration 3 RMS(Cart)= 0.00005881 RMS(Int)= 0.00192238 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00192238 Iteration 1 RMS(Cart)= 0.00001547 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69663 0.00090 0.00000 0.01001 0.01001 2.70665 R2 2.68158 0.00056 0.00000 0.00500 0.00500 2.68658 R3 4.68403 -0.01250 0.00000 0.00000 0.00000 4.68403 R4 4.55782 -0.00851 0.00000 -0.22100 -0.22004 4.33778 R5 2.74728 -0.00395 0.00000 -0.01600 -0.01738 2.72990 R6 2.76697 -0.00121 0.00000 0.01456 0.01410 2.78107 R7 2.60603 0.00195 0.00000 0.00728 0.00623 2.61226 R8 2.76355 -0.00025 0.00000 0.02024 0.02000 2.78355 R9 2.60480 0.00132 0.00000 -0.00895 -0.00861 2.59619 R10 2.06153 -0.00015 0.00000 0.00023 0.00023 2.06177 R11 2.56494 -0.00281 0.00000 -0.01971 -0.01947 2.54547 R12 2.56545 -0.00312 0.00000 -0.02153 -0.02100 2.54445 R13 2.06151 -0.00015 0.00000 0.00012 0.00012 2.06163 R14 2.72825 -0.00129 0.00000 0.01651 0.01727 2.74551 R15 2.05811 -0.00011 0.00000 0.00039 0.00039 2.05850 R16 2.05815 -0.00012 0.00000 0.00039 0.00039 2.05854 R17 2.05676 -0.00039 0.00000 -0.00084 -0.00084 2.05592 R18 2.03941 0.00029 0.00000 0.00310 0.00310 2.04250 R19 2.05753 0.00020 0.00000 0.00253 0.00253 2.06006 R20 2.04097 0.00052 0.00000 0.01001 0.01001 2.05098 A1 2.24247 -0.00039 0.00000 -0.03055 -0.03167 2.21080 A2 1.72645 -0.00112 0.00000 -0.02591 -0.02502 1.70143 A3 1.73123 -0.00079 0.00000 -0.00156 -0.00115 1.73008 A4 2.07648 0.00085 0.00000 0.05886 0.06100 2.13749 A5 2.11685 -0.00006 0.00000 -0.00529 -0.00478 2.11208 A6 1.34317 0.00260 0.00000 0.02582 0.01893 1.36210 A7 2.04707 0.00035 0.00000 0.00173 0.00308 2.05015 A8 2.19133 -0.00107 0.00000 -0.00729 -0.01294 2.17839 A9 2.03659 0.00064 0.00000 0.00393 0.00795 2.04454 A10 2.05246 -0.00039 0.00000 -0.00149 -0.00144 2.05102 A11 2.17918 0.00028 0.00000 -0.00405 -0.00867 2.17051 A12 2.04307 0.00000 0.00000 0.00284 0.00713 2.05020 A13 2.03906 -0.00019 0.00000 -0.00547 -0.00496 2.03409 A14 2.13722 0.00003 0.00000 -0.00131 -0.00239 2.13483 A15 2.10585 0.00016 0.00000 0.00683 0.00742 2.11327 A16 2.13540 0.00020 0.00000 -0.00042 -0.00119 2.13420 A17 2.03956 -0.00028 0.00000 -0.00690 -0.00654 2.03302 A18 2.10700 0.00008 0.00000 0.00775 0.00810 2.11511 A19 2.09477 -0.00011 0.00000 0.00083 0.00114 2.09592 A20 2.12248 0.00028 0.00000 0.00812 0.00796 2.13044 A21 2.06593 -0.00017 0.00000 -0.00895 -0.00911 2.05682 A22 2.09523 -0.00010 0.00000 0.00127 0.00128 2.09651 A23 2.12233 0.00027 0.00000 0.00750 0.00749 2.12981 A24 2.06563 -0.00017 0.00000 -0.00876 -0.00877 2.05686 A25 1.76106 -0.00174 0.00000 -0.09533 -0.09839 1.66267 A26 1.90759 0.00127 0.00000 0.06667 0.07102 1.97862 A27 1.37343 -0.00122 0.00000 -0.01482 -0.01400 1.35944 A28 2.04634 0.00021 0.00000 0.00927 0.01091 2.05725 A29 2.19961 0.00081 0.00000 0.02725 0.02410 2.22371 A30 1.97734 -0.00029 0.00000 -0.01550 -0.01565 1.96169 A31 1.78791 -0.00240 0.00000 -0.04760 -0.05516 1.73275 A32 1.88363 0.00188 0.00000 0.02289 0.02552 1.90915 A33 1.35762 0.00104 0.00000 0.08807 0.09145 1.44908 A34 2.03881 0.00049 0.00000 0.00662 0.00847 2.04728 A35 2.21538 -0.00038 0.00000 -0.00929 -0.00914 2.20624 A36 1.97362 -0.00022 0.00000 -0.01866 -0.02154 1.95208 D1 -2.11429 -0.00273 0.00000 -0.16268 -0.16354 -2.27783 D2 2.00199 -0.00261 0.00000 -0.15198 -0.15126 1.85073 D3 0.06586 -0.00183 0.00000 -0.12574 -0.12415 -0.05828 D4 1.65919 -0.00171 0.00000 -0.14615 -0.14780 1.51139 D5 -0.50772 -0.00158 0.00000 -0.13546 -0.13552 -0.64324 D6 -2.44384 -0.00081 0.00000 -0.10922 -0.10841 -2.55225 D7 -0.41349 -0.00298 0.00000 -0.15547 -0.15742 -0.57091 D8 -2.58039 -0.00285 0.00000 -0.14477 -0.14514 -2.72554 D9 1.76666 -0.00208 0.00000 -0.11853 -0.11803 1.64864 D10 2.10619 0.00256 0.00000 0.14290 0.14241 2.24860 D11 -2.01558 0.00274 0.00000 0.13602 0.13435 -1.88124 D12 -0.08557 0.00258 0.00000 0.13706 0.13738 0.05181 D13 -1.61624 0.00075 0.00000 0.08267 0.08361 -1.53263 D14 0.54518 0.00093 0.00000 0.07579 0.07555 0.62072 D15 2.47519 0.00077 0.00000 0.07683 0.07858 2.55377 D16 0.41136 0.00321 0.00000 0.16592 0.16544 0.57680 D17 2.57278 0.00339 0.00000 0.15904 0.15737 2.73015 D18 -1.78040 0.00322 0.00000 0.16008 0.16040 -1.61999 D19 -0.00874 0.00025 0.00000 0.01102 0.01004 0.00131 D20 -3.00628 0.00112 0.00000 0.03354 0.03254 -2.97374 D21 2.99057 -0.00046 0.00000 -0.00268 -0.00477 2.98581 D22 -0.00697 0.00041 0.00000 0.01984 0.01773 0.01077 D23 3.12767 -0.00020 0.00000 -0.00485 -0.00512 3.12254 D24 -0.06309 -0.00030 0.00000 -0.00361 -0.00339 -0.06648 D25 0.11556 0.00058 0.00000 0.00855 0.01024 0.12580 D26 -3.07520 0.00048 0.00000 0.00978 0.01197 -3.06322 D27 -0.39650 -0.00250 0.00000 -0.17398 -0.17338 -0.56987 D28 -2.45051 -0.00342 0.00000 -0.17293 -0.17133 -2.62184 D29 1.06889 -0.00299 0.00000 -0.09929 -0.10035 0.96854 D30 2.60357 -0.00323 0.00000 -0.18777 -0.18849 2.41509 D31 0.54956 -0.00415 0.00000 -0.18671 -0.18644 0.36312 D32 -2.21422 -0.00372 0.00000 -0.11307 -0.11546 -2.32969 D33 0.07615 -0.00004 0.00000 -0.01236 -0.01128 0.06486 D34 -3.11840 0.00010 0.00000 -0.00292 -0.00237 -3.12077 D35 3.08508 -0.00081 0.00000 -0.03365 -0.03348 3.05160 D36 -0.10947 -0.00067 0.00000 -0.02421 -0.02456 -0.13403 D37 0.39167 0.00230 0.00000 0.11959 0.11371 0.50538 D38 2.46053 0.00277 0.00000 0.14040 0.13842 2.59894 D39 -1.07208 0.00496 0.00000 0.20260 0.20268 -0.86940 D40 -2.60657 0.00320 0.00000 0.14232 0.13684 -2.46974 D41 -0.53772 0.00367 0.00000 0.16313 0.16155 -0.37617 D42 2.21286 0.00585 0.00000 0.22533 0.22581 2.43867 D43 0.06995 0.00015 0.00000 -0.00328 -0.00285 0.06710 D44 -3.07105 0.00014 0.00000 -0.00443 -0.00457 -3.07563 D45 -3.12264 0.00004 0.00000 -0.00235 -0.00140 -3.12404 D46 0.01954 0.00002 0.00000 -0.00350 -0.00312 0.01642 D47 -0.07277 -0.00011 0.00000 0.00556 0.00518 -0.06759 D48 3.06750 0.00001 0.00000 0.01012 0.00976 3.07726 D49 3.12378 -0.00025 0.00000 -0.00379 -0.00370 3.12008 D50 -0.01913 -0.00013 0.00000 0.00077 0.00088 -0.01825 D51 -0.00119 0.00006 0.00000 0.00246 0.00204 0.00085 D52 3.13983 0.00008 0.00000 0.00358 0.00369 -3.13966 D53 -3.14151 -0.00006 0.00000 -0.00197 -0.00237 3.13931 D54 -0.00048 -0.00004 0.00000 -0.00085 -0.00071 -0.00120 Item Value Threshold Converged? Maximum Force 0.008261 0.000450 NO RMS Force 0.001920 0.000300 NO Maximum Displacement 0.667272 0.001800 NO RMS Displacement 0.139089 0.001200 NO Predicted change in Energy=-1.421297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.156300 -0.221673 0.572021 2 8 0 0.843964 -0.229243 -0.453106 3 8 0 0.066679 -0.181690 1.975533 4 6 0 -2.818229 0.387928 -0.291574 5 6 0 -2.830754 -1.056200 -0.326312 6 1 0 -4.032325 2.158222 0.136657 7 6 0 -4.063794 1.068337 0.097595 8 6 0 -4.089133 -1.734543 0.028697 9 6 0 -5.218839 -1.055905 0.304702 10 6 0 -5.205630 0.396448 0.340908 11 1 0 -4.074071 -2.825337 0.016401 12 1 0 -6.161815 -1.561438 0.509228 13 1 0 -6.139612 0.908298 0.569672 14 6 0 -1.711788 -1.837806 -0.482696 15 1 0 -1.704586 -2.816536 -0.007658 16 1 0 -0.942202 -1.739622 -1.235240 17 6 0 -1.686412 1.170695 -0.422554 18 1 0 -1.683347 2.134484 0.086855 19 1 0 -0.977465 1.145783 -1.243967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432296 0.000000 3 O 1.421676 2.550436 0.000000 4 C 2.864137 3.717345 3.713076 0.000000 5 C 2.942132 3.768752 3.802417 1.444600 0.000000 6 H 4.569137 5.461319 5.065421 2.188916 3.462748 7 C 4.142188 5.106180 4.706382 1.471679 2.492738 8 C 4.248666 5.180108 4.844822 2.494525 1.472990 9 C 5.137773 6.165649 5.611829 2.864110 2.470047 10 C 5.092271 6.133476 5.550088 2.469775 2.862761 11 H 4.736741 5.580969 5.288939 3.463678 2.189323 12 H 6.153465 7.195956 6.545830 3.952326 3.471219 13 H 6.089078 7.149155 6.456204 3.470463 3.951023 14 C 2.478681 3.019971 3.456668 2.492916 1.373844 15 H 3.076774 3.658910 3.743373 3.404321 2.113901 16 H 2.487571 2.466449 3.708647 2.989390 2.204506 17 C 2.295454 2.891982 3.263908 1.382349 2.505562 18 H 2.849339 3.502294 3.463287 2.116984 3.415803 19 H 2.417036 2.415318 3.635602 2.206764 3.020844 6 7 8 9 10 6 H 0.000000 7 C 1.091040 0.000000 8 C 3.894676 2.803841 0.000000 9 C 3.430258 2.426813 1.346463 0.000000 10 C 2.126549 1.347006 2.425935 1.452864 0.000000 11 H 4.985185 3.894534 1.090968 2.127088 3.430106 12 H 4.302257 3.389226 2.134686 1.089311 2.185392 13 H 2.488066 2.134828 3.388470 2.185435 1.089334 14 C 4.662267 3.783429 2.433918 3.678420 4.228137 15 H 5.494308 4.546337 2.618797 3.943015 4.764669 16 H 5.159860 4.405158 3.391275 4.596577 5.022336 17 C 2.606000 2.435771 3.796986 4.238478 3.683372 18 H 2.349625 2.608316 4.556375 4.767152 3.935961 19 H 3.501903 3.366187 4.427011 5.023451 4.577194 11 12 13 14 15 11 H 0.000000 12 H 2.489779 0.000000 13 H 4.302628 2.470576 0.000000 14 C 2.608581 4.567607 5.315467 0.000000 15 H 2.369623 4.659328 5.820409 1.087946 0.000000 16 H 3.543161 5.506295 6.105921 1.080845 1.802202 17 C 4.675668 5.325599 4.569941 3.009209 4.008801 18 H 5.506392 5.821934 4.647036 4.013014 4.951968 19 H 5.191078 6.105754 5.476627 3.165527 4.213922 16 17 18 19 16 H 0.000000 17 C 3.111953 0.000000 18 H 4.160040 1.090136 0.000000 19 H 2.885633 1.085332 1.801912 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.987020 0.020658 0.269327 2 8 0 2.920282 -0.093687 -0.811145 3 8 0 2.298714 0.147689 1.650585 4 6 0 -0.702353 0.668411 -0.472946 5 6 0 -0.764426 -0.773277 -0.405471 6 1 0 -1.828459 2.507526 -0.097588 7 6 0 -1.898073 1.419424 -0.058129 8 6 0 -2.019670 -1.378781 0.071423 9 6 0 -3.106971 -0.641523 0.366705 10 6 0 -3.043852 0.808439 0.300074 11 1 0 -2.041221 -2.467693 0.134794 12 1 0 -4.051360 -1.096664 0.662635 13 1 0 -3.944356 1.368940 0.548225 14 6 0 0.316279 -1.604661 -0.573775 15 1 0 0.321108 -2.548417 -0.032546 16 1 0 1.039995 -1.586481 -1.376351 17 6 0 0.444114 1.397951 -0.726472 18 1 0 0.510733 2.393370 -0.287042 19 1 0 1.098986 1.290971 -1.585333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1180875 0.6283569 0.5715335 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 333.1574713987 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999392 0.032801 0.010492 0.005367 Ang= 3.99 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) = 0.178441797569E-01 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.009147430 -0.004321090 -0.007497350 2 8 0.002155426 -0.000146476 0.002337478 3 8 -0.003179128 0.000733657 0.000917735 4 6 -0.008306228 0.005053675 -0.000234786 5 6 -0.006040800 -0.002294129 0.001294840 6 1 0.000177925 -0.000094066 -0.000010044 7 6 0.011220805 0.001003915 -0.000461099 8 6 0.010578106 -0.001407321 -0.000486867 9 6 -0.006031924 0.008122539 0.001882757 10 6 -0.006314823 -0.008095092 0.001336982 11 1 0.000159849 0.000092699 -0.000194239 12 1 -0.000013264 0.000118384 0.000193434 13 1 -0.000002527 -0.000142575 0.000186358 14 6 0.007424409 0.004568001 0.004720372 15 1 0.001395979 -0.001940736 -0.004431417 16 1 0.000192373 0.004445132 0.000780952 17 6 0.005697705 -0.003769494 0.004534544 18 1 0.001012103 0.002043311 -0.003921815 19 1 -0.000978556 -0.003970335 -0.000947834 ------------------------------------------------------------------- Cartesian Forces: Max 0.011220805 RMS 0.004234815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010122104 RMS 0.002059348 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04462 0.00215 0.00358 0.00741 0.01134 Eigenvalues --- 0.01231 0.01487 0.01713 0.01797 0.01978 Eigenvalues --- 0.02426 0.02585 0.02658 0.02710 0.02740 Eigenvalues --- 0.02972 0.03089 0.03163 0.04463 0.04602 Eigenvalues --- 0.04930 0.04986 0.06183 0.08694 0.10237 Eigenvalues --- 0.10603 0.10910 0.11189 0.11457 0.14876 Eigenvalues --- 0.15157 0.15756 0.23894 0.25099 0.25281 Eigenvalues --- 0.26005 0.26315 0.26561 0.26680 0.27694 Eigenvalues --- 0.28119 0.36465 0.37294 0.46929 0.49515 Eigenvalues --- 0.51423 0.52180 0.53261 0.53740 0.68618 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.79238 -0.25471 -0.23461 -0.18253 0.16317 D39 A6 A25 A27 D41 1 0.13592 -0.13364 0.12785 -0.11899 0.11628 RFO step: Lambda0=3.850544791D-04 Lambda=-1.13983013D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12679581 RMS(Int)= 0.00700794 Iteration 2 RMS(Cart)= 0.00871840 RMS(Int)= 0.00164218 Iteration 3 RMS(Cart)= 0.00002280 RMS(Int)= 0.00164206 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00164206 Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70665 -0.00017 0.00000 0.00413 0.00413 2.71078 R2 2.68658 0.00043 0.00000 0.00345 0.00345 2.69002 R3 4.68403 -0.01012 0.00000 0.00000 0.00000 4.68403 R4 4.33778 -0.00530 0.00000 -0.04467 -0.04426 4.29352 R5 2.72990 0.00032 0.00000 0.03296 0.03190 2.76180 R6 2.78107 -0.00530 0.00000 -0.03826 -0.03857 2.74250 R7 2.61226 0.00069 0.00000 -0.00182 -0.00226 2.61000 R8 2.78355 -0.00469 0.00000 -0.03111 -0.03136 2.75219 R9 2.59619 0.00247 0.00000 -0.00070 -0.00077 2.59542 R10 2.06177 -0.00009 0.00000 -0.00157 -0.00157 2.06019 R11 2.54547 0.00738 0.00000 0.04057 0.04083 2.58630 R12 2.54445 0.00736 0.00000 0.03975 0.04010 2.58454 R13 2.06163 -0.00009 0.00000 -0.00156 -0.00156 2.06007 R14 2.74551 -0.00464 0.00000 -0.02807 -0.02748 2.71804 R15 2.05850 -0.00001 0.00000 -0.00066 -0.00066 2.05784 R16 2.05854 -0.00003 0.00000 -0.00090 -0.00090 2.05764 R17 2.05592 -0.00018 0.00000 -0.00116 -0.00116 2.05476 R18 2.04250 0.00000 0.00000 0.00351 0.00351 2.04601 R19 2.06006 -0.00002 0.00000 0.00020 0.00020 2.06026 R20 2.05098 0.00017 0.00000 0.00944 0.00944 2.06042 A1 2.21080 -0.00011 0.00000 -0.02178 -0.02332 2.18748 A2 1.70143 -0.00072 0.00000 -0.00438 -0.00322 1.69821 A3 1.73008 0.00004 0.00000 0.03671 0.03714 1.76722 A4 2.13749 0.00059 0.00000 0.04574 0.04735 2.18484 A5 2.11208 -0.00065 0.00000 -0.02502 -0.02158 2.09049 A6 1.36210 0.00135 0.00000 -0.03142 -0.03779 1.32431 A7 2.05015 0.00125 0.00000 0.00854 0.00930 2.05945 A8 2.17839 -0.00263 0.00000 -0.05321 -0.05749 2.12090 A9 2.04454 0.00128 0.00000 0.04333 0.04661 2.09115 A10 2.05102 0.00056 0.00000 -0.00076 -0.00035 2.05068 A11 2.17051 -0.00076 0.00000 -0.02508 -0.02923 2.14128 A12 2.05020 0.00013 0.00000 0.02541 0.02902 2.07922 A13 2.03409 0.00001 0.00000 0.01463 0.01500 2.04910 A14 2.13483 -0.00038 0.00000 -0.00602 -0.00687 2.12796 A15 2.11327 0.00038 0.00000 -0.00811 -0.00769 2.10558 A16 2.13420 -0.00025 0.00000 -0.00369 -0.00446 2.12974 A17 2.03302 -0.00009 0.00000 0.01356 0.01390 2.04692 A18 2.11511 0.00035 0.00000 -0.00934 -0.00900 2.10611 A19 2.09592 -0.00055 0.00000 0.00242 0.00254 2.09846 A20 2.13044 0.00041 0.00000 -0.01246 -0.01253 2.11792 A21 2.05682 0.00014 0.00000 0.01003 0.00997 2.06679 A22 2.09651 -0.00062 0.00000 0.00118 0.00121 2.09772 A23 2.12981 0.00046 0.00000 -0.01181 -0.01182 2.11799 A24 2.05686 0.00016 0.00000 0.01063 0.01061 2.06746 A25 1.66267 -0.00001 0.00000 -0.03911 -0.04348 1.61919 A26 1.97862 0.00062 0.00000 0.04195 0.04573 2.02435 A27 1.35944 -0.00079 0.00000 -0.01739 -0.01692 1.34252 A28 2.05725 -0.00005 0.00000 0.00951 0.01093 2.06818 A29 2.22371 0.00001 0.00000 0.00893 0.00727 2.23098 A30 1.96169 0.00010 0.00000 -0.01184 -0.01158 1.95011 A31 1.73275 -0.00007 0.00000 -0.02373 -0.03031 1.70243 A32 1.90915 0.00065 0.00000 0.00590 0.00963 1.91877 A33 1.44908 0.00023 0.00000 0.05304 0.05468 1.50376 A34 2.04728 -0.00021 0.00000 0.01147 0.01269 2.05997 A35 2.20624 -0.00034 0.00000 -0.01339 -0.01323 2.19301 A36 1.95208 0.00023 0.00000 -0.01301 -0.01406 1.93802 D1 -2.27783 -0.00233 0.00000 -0.18436 -0.18423 -2.46206 D2 1.85073 -0.00251 0.00000 -0.18936 -0.18879 1.66194 D3 -0.05828 -0.00227 0.00000 -0.16661 -0.16541 -0.22369 D4 1.51139 -0.00189 0.00000 -0.19280 -0.19450 1.31688 D5 -0.64324 -0.00208 0.00000 -0.19780 -0.19906 -0.84230 D6 -2.55225 -0.00184 0.00000 -0.17505 -0.17568 -2.72794 D7 -0.57091 -0.00201 0.00000 -0.14905 -0.14885 -0.71976 D8 -2.72554 -0.00219 0.00000 -0.15404 -0.15341 -2.87895 D9 1.64864 -0.00195 0.00000 -0.13129 -0.13003 1.51860 D10 2.24860 0.00218 0.00000 0.14226 0.14161 2.39021 D11 -1.88124 0.00218 0.00000 0.14533 0.14411 -1.73713 D12 0.05181 0.00250 0.00000 0.14906 0.14843 0.20024 D13 -1.53263 0.00134 0.00000 0.12563 0.12652 -1.40611 D14 0.62072 0.00134 0.00000 0.12870 0.12902 0.74974 D15 2.55377 0.00166 0.00000 0.13242 0.13335 2.68712 D16 0.57680 0.00274 0.00000 0.15839 0.15898 0.73578 D17 2.73015 0.00274 0.00000 0.16147 0.16148 2.89163 D18 -1.61999 0.00306 0.00000 0.16519 0.16581 -1.45418 D19 0.00131 0.00031 0.00000 0.01262 0.01235 0.01366 D20 -2.97374 0.00078 0.00000 0.01318 0.01338 -2.96036 D21 2.98581 -0.00023 0.00000 0.00650 0.00546 2.99126 D22 0.01077 0.00024 0.00000 0.00706 0.00648 0.01725 D23 3.12254 -0.00038 0.00000 -0.00628 -0.00679 3.11576 D24 -0.06648 -0.00017 0.00000 0.00532 0.00511 -0.06137 D25 0.12580 0.00048 0.00000 0.00800 0.00946 0.13526 D26 -3.06322 0.00069 0.00000 0.01960 0.02136 -3.04187 D27 -0.56987 -0.00112 0.00000 -0.14835 -0.14560 -0.71548 D28 -2.62184 -0.00176 0.00000 -0.14487 -0.14260 -2.76444 D29 0.96854 -0.00092 0.00000 -0.10129 -0.10141 0.86713 D30 2.41509 -0.00165 0.00000 -0.15726 -0.15588 2.25920 D31 0.36312 -0.00229 0.00000 -0.15378 -0.15288 0.21024 D32 -2.32969 -0.00146 0.00000 -0.11020 -0.11169 -2.44138 D33 0.06486 -0.00028 0.00000 -0.02416 -0.02343 0.04143 D34 -3.12077 0.00003 0.00000 -0.01089 -0.01028 -3.13105 D35 3.05160 -0.00081 0.00000 -0.02942 -0.02998 3.02162 D36 -0.13403 -0.00050 0.00000 -0.01615 -0.01683 -0.15086 D37 0.50538 0.00123 0.00000 0.11802 0.11401 0.61939 D38 2.59894 0.00195 0.00000 0.14647 0.14448 2.74343 D39 -0.86940 0.00224 0.00000 0.17024 0.16987 -0.69952 D40 -2.46974 0.00166 0.00000 0.12087 0.11772 -2.35201 D41 -0.37617 0.00238 0.00000 0.14932 0.14820 -0.22797 D42 2.43867 0.00267 0.00000 0.17309 0.17359 2.61227 D43 0.06710 -0.00008 0.00000 -0.01326 -0.01276 0.05434 D44 -3.07563 -0.00018 0.00000 -0.01706 -0.01695 -3.09258 D45 -3.12404 0.00013 0.00000 -0.00053 0.00012 -3.12392 D46 0.01642 0.00003 0.00000 -0.00434 -0.00408 0.01235 D47 -0.06759 0.00014 0.00000 0.01711 0.01671 -0.05088 D48 3.07726 0.00029 0.00000 0.02098 0.02072 3.09798 D49 3.12008 -0.00017 0.00000 0.00265 0.00255 3.12263 D50 -0.01825 -0.00002 0.00000 0.00651 0.00655 -0.01169 D51 0.00085 0.00006 0.00000 0.00184 0.00171 0.00256 D52 -3.13966 0.00016 0.00000 0.00551 0.00580 -3.13387 D53 3.13931 -0.00007 0.00000 -0.00190 -0.00222 3.13709 D54 -0.00120 0.00002 0.00000 0.00176 0.00186 0.00067 Item Value Threshold Converged? Maximum Force 0.007370 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.600437 0.001800 NO RMS Displacement 0.128337 0.001200 NO Predicted change in Energy=-9.673777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.284034 -0.216087 0.678227 2 8 0 0.866637 -0.274444 -0.176346 3 8 0 -0.251059 -0.100695 2.096659 4 6 0 -2.829148 0.399814 -0.339886 5 6 0 -2.837479 -1.061015 -0.382690 6 1 0 -4.006026 2.163663 0.165098 7 6 0 -4.031171 1.074970 0.113427 8 6 0 -4.062929 -1.738442 0.017878 9 6 0 -5.188728 -1.049358 0.376060 10 6 0 -5.172707 0.387989 0.426546 11 1 0 -4.061969 -2.828326 -0.005720 12 1 0 -6.111251 -1.566766 0.635060 13 1 0 -6.083070 0.906935 0.722430 14 6 0 -1.701247 -1.803371 -0.592952 15 1 0 -1.685195 -2.835448 -0.251117 16 1 0 -0.889913 -1.595644 -1.279123 17 6 0 -1.666893 1.121137 -0.530771 18 1 0 -1.627750 2.140675 -0.146531 19 1 0 -0.961727 0.984618 -1.351084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434484 0.000000 3 O 1.423500 2.538894 0.000000 4 C 2.809536 3.760345 3.582429 0.000000 5 C 2.891285 3.792327 3.709306 1.461479 0.000000 6 H 4.447441 5.459285 4.791453 2.179728 3.473344 7 C 4.003356 5.088557 4.427713 1.451271 2.496691 8 C 4.127187 5.146031 4.640463 2.494463 1.456396 9 C 4.984142 6.129689 5.314226 2.860122 2.470670 10 C 4.932279 6.105405 5.220222 2.465731 2.864920 11 H 4.643745 5.553609 5.136438 3.471657 2.182858 12 H 5.981860 7.142786 6.215101 3.948437 3.465426 13 H 5.906940 7.106467 6.075868 3.460303 3.953223 14 C 2.478681 3.017484 3.498022 2.488016 1.373436 15 H 3.112553 3.616100 3.879133 3.432700 2.119831 16 H 2.470119 2.459097 3.746853 2.936776 2.209623 17 C 2.272035 2.914111 3.225035 1.381152 2.480723 18 H 2.835512 3.472126 3.457010 2.123992 3.430749 19 H 2.453377 2.511605 3.683732 2.202676 2.939532 6 7 8 9 10 6 H 0.000000 7 C 1.090208 0.000000 8 C 3.905295 2.815213 0.000000 9 C 3.430276 2.433451 1.367682 0.000000 10 C 2.140682 1.368610 2.433172 1.438323 0.000000 11 H 4.995224 3.905236 1.090140 2.140110 3.430055 12 H 4.309169 3.402587 2.146161 1.088963 2.178395 13 H 2.490802 2.146954 3.402261 2.178739 1.088858 14 C 4.650161 3.769929 2.440260 3.697302 4.229949 15 H 5.527260 4.574699 2.632376 3.982237 4.797137 16 H 5.091986 4.351882 3.430836 4.638735 5.018609 17 C 2.653796 2.450904 3.770835 4.235176 3.707384 18 H 2.398715 2.641919 4.583086 4.809364 3.995879 19 H 3.599543 3.402123 4.348168 4.998762 4.609587 11 12 13 14 15 11 H 0.000000 12 H 2.490320 0.000000 13 H 4.308971 2.475403 0.000000 14 C 2.639769 4.583898 5.317552 0.000000 15 H 2.389419 4.688799 5.856153 1.087332 0.000000 16 H 3.633592 5.561231 6.102294 1.082702 1.796213 17 C 4.648691 5.323185 4.595542 2.925371 3.966498 18 H 5.535000 5.870075 4.703943 3.969912 4.977554 19 H 5.095100 6.080454 5.525726 2.982371 4.040574 16 17 18 19 16 H 0.000000 17 C 2.923120 0.000000 18 H 3.973318 1.090244 0.000000 19 H 2.582264 1.090326 1.797499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.904828 0.042265 0.318300 2 8 0 2.986986 -0.175684 -0.597766 3 8 0 2.045713 0.334842 1.704266 4 6 0 -0.684213 0.638247 -0.595570 5 6 0 -0.748175 -0.814360 -0.448052 6 1 0 -1.756770 2.503084 -0.244545 7 6 0 -1.824759 1.418866 -0.152877 8 6 0 -1.964563 -1.379667 0.119325 9 6 0 -3.035605 -0.600735 0.460923 10 6 0 -2.964261 0.829231 0.323524 11 1 0 -2.004520 -2.462685 0.237143 12 1 0 -3.954689 -1.039061 0.846920 13 1 0 -3.831263 1.421971 0.610891 14 6 0 0.342181 -1.627809 -0.637130 15 1 0 0.346105 -2.607924 -0.166331 16 1 0 1.108032 -1.545465 -1.398009 17 6 0 0.486124 1.276466 -0.956913 18 1 0 0.589931 2.333664 -0.711583 19 1 0 1.123960 1.005479 -1.798661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0508298 0.6530349 0.5998771 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 334.4416896233 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999389 0.033408 0.010306 -0.000084 Ang= 4.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.101452450892E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000060925 -0.003008812 -0.006927099 2 8 -0.000479468 0.000415626 0.001699379 3 8 -0.004656467 0.000502301 0.000485840 4 6 0.000513655 -0.007990795 -0.002008099 5 6 0.000751384 0.006161060 0.000011885 6 1 -0.000070592 -0.000218762 -0.000071592 7 6 -0.011874558 -0.005356264 0.004594619 8 6 -0.012048171 0.005584807 0.004710957 9 6 0.011010184 -0.008337125 -0.003247482 10 6 0.011037748 0.008170280 -0.002690318 11 1 -0.000114280 0.000249323 -0.000192110 12 1 0.000208099 -0.000013464 -0.000036965 13 1 0.000204110 0.000023687 -0.000026645 14 6 0.002526455 0.003144058 0.004778909 15 1 0.001897647 -0.000590021 -0.002490269 16 1 -0.001848627 0.002946395 -0.000149276 17 6 0.002903920 0.001821095 0.001866203 18 1 0.001565191 0.000420848 -0.001965704 19 1 -0.001587155 -0.003924238 0.001657765 ------------------------------------------------------------------- Cartesian Forces: Max 0.012048171 RMS 0.004352149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013149833 RMS 0.002169468 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04414 0.00215 0.00345 0.00747 0.01134 Eigenvalues --- 0.01232 0.01524 0.01715 0.01782 0.01971 Eigenvalues --- 0.02423 0.02557 0.02659 0.02687 0.02742 Eigenvalues --- 0.02973 0.03098 0.03173 0.04423 0.04568 Eigenvalues --- 0.04941 0.04962 0.06197 0.08903 0.10009 Eigenvalues --- 0.10366 0.10909 0.11197 0.11367 0.14858 Eigenvalues --- 0.15161 0.15734 0.24242 0.25096 0.25287 Eigenvalues --- 0.25978 0.26314 0.26547 0.26723 0.27701 Eigenvalues --- 0.28120 0.35991 0.37164 0.46759 0.49517 Eigenvalues --- 0.51424 0.52114 0.53261 0.53746 0.68746 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.78699 -0.25138 -0.23323 -0.19230 0.16640 D39 A6 D40 A25 D41 1 0.13983 -0.12889 0.12303 0.12249 0.11840 RFO step: Lambda0=6.951702397D-06 Lambda=-8.18872710D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11775353 RMS(Int)= 0.00645152 Iteration 2 RMS(Cart)= 0.00780607 RMS(Int)= 0.00115209 Iteration 3 RMS(Cart)= 0.00002968 RMS(Int)= 0.00115183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115183 Iteration 1 RMS(Cart)= 0.00004639 RMS(Int)= 0.00001153 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00001206 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71078 -0.00141 0.00000 -0.00408 -0.00408 2.70670 R2 2.69002 0.00042 0.00000 0.00162 0.00162 2.69165 R3 4.68403 -0.00606 0.00000 0.00000 0.00000 4.68403 R4 4.29352 -0.00425 0.00000 -0.10714 -0.10584 4.18769 R5 2.76180 -0.00649 0.00000 -0.04434 -0.04544 2.71635 R6 2.74250 0.00130 0.00000 0.03359 0.03332 2.77583 R7 2.61000 0.00091 0.00000 0.00458 0.00364 2.61364 R8 2.75219 0.00125 0.00000 0.03583 0.03568 2.78787 R9 2.59542 -0.00013 0.00000 -0.00720 -0.00692 2.58850 R10 2.06019 -0.00022 0.00000 0.00072 0.00072 2.06092 R11 2.58630 -0.01297 0.00000 -0.06007 -0.05992 2.52638 R12 2.58454 -0.01315 0.00000 -0.06162 -0.06132 2.52322 R13 2.06007 -0.00025 0.00000 0.00052 0.00052 2.06058 R14 2.71804 0.00227 0.00000 0.04218 0.04262 2.76066 R15 2.05784 -0.00018 0.00000 0.00205 0.00205 2.05989 R16 2.05764 -0.00017 0.00000 0.00184 0.00184 2.05949 R17 2.05476 -0.00019 0.00000 -0.00580 -0.00580 2.04896 R18 2.04601 -0.00073 0.00000 0.00198 0.00198 2.04799 R19 2.06026 -0.00024 0.00000 -0.00684 -0.00684 2.05342 R20 2.06042 -0.00178 0.00000 -0.00337 -0.00337 2.05705 A1 2.18748 0.00110 0.00000 0.01062 0.01061 2.19809 A2 1.69821 0.00021 0.00000 0.04554 0.04662 1.74483 A3 1.76722 -0.00033 0.00000 0.04059 0.04077 1.80799 A4 2.18484 -0.00079 0.00000 -0.02998 -0.03121 2.15363 A5 2.09049 -0.00071 0.00000 -0.05027 -0.04960 2.04089 A6 1.32431 0.00012 0.00000 -0.01652 -0.02121 1.30311 A7 2.05945 -0.00046 0.00000 0.00472 0.00550 2.06495 A8 2.12090 0.00031 0.00000 -0.01312 -0.01649 2.10441 A9 2.09115 0.00011 0.00000 0.00754 0.00998 2.10114 A10 2.05068 -0.00044 0.00000 0.00302 0.00282 2.05350 A11 2.14128 -0.00027 0.00000 -0.02011 -0.02252 2.11876 A12 2.07922 0.00070 0.00000 0.02056 0.02284 2.10205 A13 2.04910 0.00021 0.00000 -0.01291 -0.01263 2.03647 A14 2.12796 -0.00032 0.00000 -0.00890 -0.00960 2.11836 A15 2.10558 0.00012 0.00000 0.02229 0.02261 2.12818 A16 2.12974 -0.00028 0.00000 -0.00853 -0.00899 2.12075 A17 2.04692 0.00019 0.00000 -0.01413 -0.01393 2.03299 A18 2.10611 0.00009 0.00000 0.02298 0.02318 2.12928 A19 2.09846 0.00076 0.00000 0.00603 0.00618 2.10464 A20 2.11792 -0.00050 0.00000 0.01547 0.01539 2.13331 A21 2.06679 -0.00027 0.00000 -0.02148 -0.02156 2.04523 A22 2.09772 0.00075 0.00000 0.00557 0.00557 2.10329 A23 2.11799 -0.00050 0.00000 0.01541 0.01541 2.13340 A24 2.06746 -0.00025 0.00000 -0.02098 -0.02098 2.04648 A25 1.61919 -0.00018 0.00000 -0.06929 -0.07271 1.54647 A26 2.02435 -0.00011 0.00000 0.02077 0.02474 2.04909 A27 1.34252 0.00010 0.00000 0.02623 0.02521 1.36773 A28 2.06818 0.00061 0.00000 0.03899 0.03947 2.10765 A29 2.23098 -0.00085 0.00000 -0.02517 -0.02530 2.20568 A30 1.95011 0.00021 0.00000 -0.00836 -0.00862 1.94149 A31 1.70243 -0.00096 0.00000 -0.05225 -0.05605 1.64638 A32 1.91877 0.00024 0.00000 0.00029 0.00242 1.92120 A33 1.50376 -0.00042 0.00000 0.01686 0.01656 1.52032 A34 2.05997 0.00089 0.00000 0.03832 0.03942 2.09939 A35 2.19301 -0.00092 0.00000 -0.04807 -0.04881 2.14420 A36 1.93802 0.00048 0.00000 0.02318 0.02300 1.96102 D1 -2.46206 -0.00052 0.00000 -0.15105 -0.15135 -2.61341 D2 1.66194 -0.00108 0.00000 -0.16205 -0.16175 1.50019 D3 -0.22369 -0.00137 0.00000 -0.16241 -0.16196 -0.38566 D4 1.31688 -0.00175 0.00000 -0.19584 -0.19648 1.12041 D5 -0.84230 -0.00231 0.00000 -0.20684 -0.20687 -1.04917 D6 -2.72794 -0.00260 0.00000 -0.20720 -0.20709 -2.93502 D7 -0.71976 -0.00090 0.00000 -0.12110 -0.12234 -0.84210 D8 -2.87895 -0.00146 0.00000 -0.13210 -0.13273 -3.01168 D9 1.51860 -0.00175 0.00000 -0.13246 -0.13295 1.38565 D10 2.39021 0.00068 0.00000 0.14141 0.14072 2.53093 D11 -1.73713 0.00129 0.00000 0.15774 0.15751 -1.57962 D12 0.20024 0.00166 0.00000 0.18859 0.18837 0.38861 D13 -1.40611 0.00125 0.00000 0.15288 0.15222 -1.25389 D14 0.74974 0.00187 0.00000 0.16921 0.16900 0.91874 D15 2.68712 0.00224 0.00000 0.20006 0.19986 2.88698 D16 0.73578 0.00036 0.00000 0.10626 0.10565 0.84144 D17 2.89163 0.00097 0.00000 0.12260 0.12244 3.01407 D18 -1.45418 0.00135 0.00000 0.15344 0.15330 -1.30088 D19 0.01366 0.00010 0.00000 0.00512 0.00458 0.01824 D20 -2.96036 0.00007 0.00000 -0.02096 -0.02080 -2.98116 D21 2.99126 -0.00022 0.00000 -0.00008 -0.00126 2.99000 D22 0.01725 -0.00025 0.00000 -0.02615 -0.02664 -0.00939 D23 3.11576 -0.00004 0.00000 0.00198 0.00190 3.11766 D24 -0.06137 0.00009 0.00000 0.01793 0.01799 -0.04338 D25 0.13526 0.00025 0.00000 0.00910 0.01030 0.14556 D26 -3.04187 0.00039 0.00000 0.02504 0.02640 -3.01547 D27 -0.71548 -0.00026 0.00000 -0.09627 -0.09608 -0.81156 D28 -2.76444 -0.00030 0.00000 -0.07799 -0.07674 -2.84118 D29 0.86713 -0.00160 0.00000 -0.11973 -0.11923 0.74790 D30 2.25920 -0.00064 0.00000 -0.10187 -0.10253 2.15667 D31 0.21024 -0.00067 0.00000 -0.08359 -0.08318 0.12705 D32 -2.44138 -0.00197 0.00000 -0.12532 -0.12567 -2.56705 D33 0.04143 -0.00024 0.00000 -0.02653 -0.02589 0.01554 D34 -3.13105 -0.00015 0.00000 -0.01447 -0.01427 3.13787 D35 3.02162 -0.00031 0.00000 -0.00541 -0.00525 3.01636 D36 -0.15086 -0.00021 0.00000 0.00666 0.00637 -0.14450 D37 0.61939 0.00081 0.00000 0.09773 0.09454 0.71393 D38 2.74343 0.00079 0.00000 0.09173 0.08966 2.83309 D39 -0.69952 0.00069 0.00000 0.11520 0.11447 -0.58506 D40 -2.35201 0.00089 0.00000 0.07294 0.07046 -2.28155 D41 -0.22797 0.00087 0.00000 0.06694 0.06558 -0.16239 D42 2.61227 0.00077 0.00000 0.09041 0.09038 2.70265 D43 0.05434 -0.00013 0.00000 -0.02045 -0.02019 0.03415 D44 -3.09258 -0.00009 0.00000 -0.02055 -0.02070 -3.11328 D45 -3.12392 0.00001 0.00000 -0.00472 -0.00399 -3.12791 D46 0.01235 0.00005 0.00000 -0.00483 -0.00450 0.00784 D47 -0.05088 0.00014 0.00000 0.02499 0.02473 -0.02615 D48 3.09798 0.00011 0.00000 0.02205 0.02180 3.11979 D49 3.12263 0.00004 0.00000 0.01319 0.01314 3.13578 D50 -0.01169 0.00001 0.00000 0.01025 0.01022 -0.00147 D51 0.00256 0.00002 0.00000 -0.00124 -0.00151 0.00105 D52 -3.13387 -0.00001 0.00000 -0.00125 -0.00112 -3.13499 D53 3.13709 0.00006 0.00000 0.00176 0.00142 3.13851 D54 0.00067 0.00002 0.00000 0.00175 0.00180 0.00247 Item Value Threshold Converged? Maximum Force 0.013161 0.000450 NO RMS Force 0.002093 0.000300 NO Maximum Displacement 0.730519 0.001800 NO RMS Displacement 0.120411 0.001200 NO Predicted change in Energy=-6.710087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.421481 -0.196606 0.731485 2 8 0 0.852190 -0.246115 0.078140 3 8 0 -0.637633 -0.054764 2.132182 4 6 0 -2.815128 0.379321 -0.375454 5 6 0 -2.829459 -1.057483 -0.415474 6 1 0 -3.959780 2.162997 0.166760 7 6 0 -4.008028 1.074224 0.126319 8 6 0 -4.057377 -1.742748 0.030708 9 6 0 -5.128173 -1.058967 0.441417 10 6 0 -5.103539 0.400827 0.491965 11 1 0 -4.048643 -2.832329 -0.011002 12 1 0 -6.048190 -1.552623 0.754592 13 1 0 -6.005158 0.903393 0.841605 14 6 0 -1.696026 -1.774963 -0.692658 15 1 0 -1.633658 -2.829495 -0.448334 16 1 0 -0.894267 -1.478187 -1.358706 17 6 0 -1.644117 1.077904 -0.607012 18 1 0 -1.559586 2.119671 -0.309820 19 1 0 -0.947606 0.816145 -1.401547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432322 0.000000 3 O 1.424358 2.544656 0.000000 4 C 2.699361 3.747818 3.349351 0.000000 5 C 2.802674 3.802171 3.507149 1.437432 0.000000 6 H 4.290245 5.382075 4.451743 2.187630 3.462385 7 C 3.852864 5.036600 4.081381 1.468904 2.495343 8 C 4.012653 5.132836 4.354324 2.492253 1.475280 9 C 4.793825 6.046275 4.902251 2.843612 2.453233 10 C 4.726094 6.005039 4.779351 2.447387 2.849834 11 H 4.544736 5.542076 4.893168 3.459635 2.190910 12 H 5.787847 7.055479 5.780611 3.932188 3.460412 13 H 5.692063 6.994817 5.603033 3.454298 3.938318 14 C 2.478681 3.070001 3.472607 2.448254 1.369773 15 H 3.129449 3.623598 3.917941 3.420188 2.138001 16 H 2.496973 2.575391 3.778664 2.847249 2.193547 17 C 2.216030 2.907577 3.130357 1.383078 2.449816 18 H 2.782937 3.400606 3.397284 2.146977 3.423162 19 H 2.419152 2.560690 3.652644 2.175159 2.832700 6 7 8 9 10 6 H 0.000000 7 C 1.090592 0.000000 8 C 3.909332 2.819026 0.000000 9 C 3.438259 2.429920 1.335231 0.000000 10 C 2.125837 1.336901 2.429429 1.460877 0.000000 11 H 4.999277 3.909176 1.090414 2.124825 3.437889 12 H 4.302654 3.384865 2.126850 1.090048 2.185705 13 H 2.495113 2.128226 3.384297 2.186346 1.089834 14 C 4.622847 3.759514 2.469873 3.684890 4.212902 15 H 5.542036 4.605093 2.699058 4.017221 4.833138 16 H 4.998264 4.291342 3.464929 4.619757 4.967258 17 C 2.671788 2.475049 3.766509 4.219487 3.692396 18 H 2.447435 2.697785 4.612287 4.837655 4.019562 19 H 3.653326 3.430330 4.274337 4.938593 4.585810 11 12 13 14 15 11 H 0.000000 12 H 2.494387 0.000000 13 H 4.302383 2.457933 0.000000 14 C 2.667861 4.591873 5.300582 0.000000 15 H 2.454266 4.750319 5.891384 1.084261 0.000000 16 H 3.687831 5.570861 6.052644 1.083750 1.789276 17 C 4.628919 5.307494 4.598655 2.854624 3.910633 18 H 5.550405 5.896293 4.750602 3.915782 4.951658 19 H 4.986121 6.022952 5.533369 2.788637 3.830140 16 17 18 19 16 H 0.000000 17 C 2.767836 0.000000 18 H 3.806231 1.086622 0.000000 19 H 2.295352 1.088545 1.807087 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.812997 0.064146 0.351267 2 8 0 3.033071 -0.176756 -0.359319 3 8 0 1.704298 0.469437 1.712413 4 6 0 -0.624762 0.568466 -0.692546 5 6 0 -0.707763 -0.848554 -0.465879 6 1 0 -1.644741 2.484309 -0.418840 7 6 0 -1.745614 1.410871 -0.254685 8 6 0 -1.930746 -1.369179 0.174208 9 6 0 -2.936958 -0.561273 0.517236 10 6 0 -2.841883 0.879624 0.296018 11 1 0 -1.974971 -2.446953 0.333740 12 1 0 -3.853880 -0.935757 0.972450 13 1 0 -3.692203 1.488730 0.602097 14 6 0 0.368862 -1.669026 -0.675596 15 1 0 0.400140 -2.663750 -0.245284 16 1 0 1.133695 -1.544811 -1.433301 17 6 0 0.557479 1.144313 -1.121044 18 1 0 0.710710 2.215952 -1.026931 19 1 0 1.182653 0.703046 -1.895234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132207 0.6919481 0.6390614 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1290995996 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999426 0.030470 0.014775 0.000352 Ang= 3.88 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) = 0.726173459185E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007550026 -0.004801495 -0.002249091 2 8 -0.000302109 0.000158936 0.000837735 3 8 -0.003887762 0.000049403 0.000125224 4 6 -0.009433279 0.014901447 0.000815402 5 6 -0.009392031 -0.012270167 -0.000304435 6 1 0.000173241 0.000113023 -0.000184116 7 6 0.021759203 0.006953755 -0.007131012 8 6 0.023215391 -0.007822302 -0.007735858 9 6 -0.016808200 0.016283772 0.006633417 10 6 -0.016729798 -0.015624077 0.005695108 11 1 0.000281408 -0.000111312 -0.000106618 12 1 -0.000278548 0.000086715 0.000028835 13 1 -0.000253204 -0.000097817 0.000067130 14 6 0.004485582 0.000793823 0.005114655 15 1 0.000126204 -0.000313369 -0.000694301 16 1 -0.001123041 0.001230496 -0.000308793 17 6 0.000413806 -0.000757526 0.002817070 18 1 -0.000007331 0.000521225 -0.001509286 19 1 0.000210439 0.000705470 -0.001911066 ------------------------------------------------------------------- Cartesian Forces: Max 0.023215391 RMS 0.007372952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021136009 RMS 0.003276126 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04372 -0.00158 0.00345 0.00747 0.01135 Eigenvalues --- 0.01232 0.01554 0.01713 0.01768 0.02058 Eigenvalues --- 0.02425 0.02532 0.02653 0.02659 0.02737 Eigenvalues --- 0.02973 0.03097 0.03256 0.04368 0.04530 Eigenvalues --- 0.04913 0.04940 0.06207 0.09477 0.09723 Eigenvalues --- 0.10368 0.10910 0.11213 0.11343 0.14860 Eigenvalues --- 0.15166 0.15755 0.25089 0.25164 0.25414 Eigenvalues --- 0.25951 0.26316 0.26542 0.26913 0.27737 Eigenvalues --- 0.28121 0.35537 0.37147 0.46619 0.49517 Eigenvalues --- 0.51425 0.52087 0.53268 0.53756 0.69049 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.78390 -0.24526 -0.23006 -0.19993 0.16999 D39 D40 A6 D41 A25 1 0.14511 0.13527 -0.12724 0.12056 0.11632 RFO step: Lambda0=4.902611281D-06 Lambda=-9.36866099D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.08881734 RMS(Int)= 0.00805351 Iteration 2 RMS(Cart)= 0.00782306 RMS(Int)= 0.00150327 Iteration 3 RMS(Cart)= 0.00007555 RMS(Int)= 0.00150138 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00150138 Iteration 1 RMS(Cart)= 0.00004397 RMS(Int)= 0.00001130 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00001185 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70670 -0.00066 0.00000 -0.00838 -0.00838 2.69832 R2 2.69165 0.00072 0.00000 0.00000 0.00000 2.69165 R3 4.68403 -0.00233 0.00000 0.00000 0.00000 4.68403 R4 4.18769 0.00394 0.00000 0.04065 0.04101 4.22869 R5 2.71635 0.00982 0.00000 0.06341 0.06249 2.77884 R6 2.77583 -0.00588 0.00000 -0.06480 -0.06492 2.71091 R7 2.61364 0.00210 0.00000 0.01515 0.01503 2.62866 R8 2.78787 -0.00682 0.00000 -0.06428 -0.06442 2.72345 R9 2.58850 0.00258 0.00000 0.01575 0.01527 2.60376 R10 2.06092 0.00011 0.00000 -0.00262 -0.00262 2.05830 R11 2.52638 0.02039 0.00000 0.07667 0.07682 2.60320 R12 2.52322 0.02114 0.00000 0.07831 0.07843 2.60165 R13 2.06058 0.00012 0.00000 -0.00275 -0.00275 2.05783 R14 2.76066 -0.00592 0.00000 -0.05472 -0.05445 2.70621 R15 2.05989 0.00020 0.00000 -0.00174 -0.00174 2.05815 R16 2.05949 0.00019 0.00000 -0.00162 -0.00162 2.05787 R17 2.04896 0.00016 0.00000 -0.00362 -0.00362 2.04533 R18 2.04799 -0.00030 0.00000 0.00092 0.00092 2.04891 R19 2.05342 0.00009 0.00000 -0.00199 -0.00199 2.05143 R20 2.05705 0.00136 0.00000 0.00752 0.00752 2.06457 A1 2.19809 0.00131 0.00000 0.01947 0.02355 2.22164 A2 1.74483 0.00040 0.00000 0.11109 0.11150 1.85633 A3 1.80799 0.00050 0.00000 0.09490 0.09568 1.90367 A4 2.15363 -0.00163 0.00000 -0.09537 -0.10215 2.05148 A5 2.04089 -0.00176 0.00000 -0.09790 -0.10507 1.93582 A6 1.30311 0.00120 0.00000 -0.03884 -0.04238 1.26072 A7 2.06495 0.00115 0.00000 0.00512 0.00545 2.07039 A8 2.10441 -0.00236 0.00000 -0.05206 -0.05388 2.05053 A9 2.10114 0.00108 0.00000 0.04381 0.04519 2.14632 A10 2.05350 0.00149 0.00000 0.00507 0.00560 2.05909 A11 2.11876 -0.00095 0.00000 -0.03462 -0.03689 2.08187 A12 2.10205 -0.00066 0.00000 0.02965 0.03145 2.13350 A13 2.03647 -0.00015 0.00000 0.02275 0.02294 2.05941 A14 2.11836 -0.00017 0.00000 -0.00532 -0.00574 2.11262 A15 2.12818 0.00032 0.00000 -0.01726 -0.01707 2.11111 A16 2.12075 -0.00027 0.00000 -0.00603 -0.00651 2.11423 A17 2.03299 -0.00018 0.00000 0.02392 0.02415 2.05713 A18 2.12928 0.00045 0.00000 -0.01775 -0.01753 2.11176 A19 2.10464 -0.00109 0.00000 0.00097 0.00092 2.10556 A20 2.13331 0.00075 0.00000 -0.02139 -0.02136 2.11195 A21 2.04523 0.00034 0.00000 0.02042 0.02044 2.06567 A22 2.10329 -0.00113 0.00000 0.00080 0.00078 2.10407 A23 2.13340 0.00078 0.00000 -0.02090 -0.02089 2.11251 A24 2.04648 0.00035 0.00000 0.02010 0.02011 2.06659 A25 1.54647 0.00219 0.00000 0.00543 0.00512 1.55160 A26 2.04909 -0.00031 0.00000 -0.01132 -0.01172 2.03737 A27 1.36773 -0.00122 0.00000 0.01549 0.01639 1.38412 A28 2.10765 -0.00075 0.00000 0.01429 0.01491 2.12255 A29 2.20568 -0.00013 0.00000 -0.02193 -0.02265 2.18303 A30 1.94149 0.00065 0.00000 0.00256 0.00244 1.94394 A31 1.64638 0.00134 0.00000 0.00563 0.00564 1.65202 A32 1.92120 0.00115 0.00000 0.00592 0.00542 1.92662 A33 1.52032 -0.00064 0.00000 0.03845 0.03907 1.55939 A34 2.09939 -0.00125 0.00000 0.00893 0.00902 2.10841 A35 2.14420 0.00087 0.00000 -0.01433 -0.01527 2.12892 A36 1.96102 -0.00033 0.00000 -0.01646 -0.01703 1.94399 D1 -2.61341 -0.00022 0.00000 -0.13774 -0.13820 -2.75162 D2 1.50019 -0.00058 0.00000 -0.15413 -0.15491 1.34529 D3 -0.38566 -0.00073 0.00000 -0.16497 -0.16585 -0.55151 D4 1.12041 -0.00099 0.00000 -0.20882 -0.20519 0.91522 D5 -1.04917 -0.00135 0.00000 -0.22521 -0.22189 -1.27106 D6 -2.93502 -0.00151 0.00000 -0.23605 -0.23283 3.11533 D7 -0.84210 0.00036 0.00000 -0.07057 -0.07202 -0.91412 D8 -3.01168 0.00000 0.00000 -0.08696 -0.08872 -3.10040 D9 1.38565 -0.00016 0.00000 -0.09779 -0.09966 1.28599 D10 2.53093 0.00107 0.00000 0.15729 0.15812 2.68905 D11 -1.57962 0.00073 0.00000 0.17210 0.17301 -1.40662 D12 0.38861 0.00025 0.00000 0.16951 0.17050 0.55911 D13 -1.25389 0.00180 0.00000 0.19279 0.18916 -1.06473 D14 0.91874 0.00146 0.00000 0.20760 0.20404 1.12279 D15 2.88698 0.00098 0.00000 0.20501 0.20154 3.08852 D16 0.84144 0.00052 0.00000 0.07140 0.07324 0.91468 D17 3.01407 0.00018 0.00000 0.08622 0.08813 3.10220 D18 -1.30088 -0.00030 0.00000 0.08363 0.08562 -1.21526 D19 0.01824 0.00019 0.00000 0.00083 0.00077 0.01900 D20 -2.98116 0.00116 0.00000 -0.00258 -0.00309 -2.98425 D21 2.99000 -0.00057 0.00000 -0.01546 -0.01449 2.97551 D22 -0.00939 0.00040 0.00000 -0.01886 -0.01835 -0.02774 D23 3.11766 -0.00032 0.00000 0.00250 0.00232 3.11997 D24 -0.04338 -0.00037 0.00000 0.01198 0.01201 -0.03137 D25 0.14556 0.00078 0.00000 0.02842 0.02867 0.17423 D26 -3.01547 0.00073 0.00000 0.03789 0.03836 -2.97711 D27 -0.81156 0.00178 0.00000 -0.03938 -0.04007 -0.85163 D28 -2.84118 -0.00008 0.00000 -0.05380 -0.05412 -2.89530 D29 0.74790 0.00194 0.00000 0.00912 0.00861 0.75651 D30 2.15667 0.00101 0.00000 -0.06003 -0.06048 2.09620 D31 0.12705 -0.00085 0.00000 -0.07444 -0.07453 0.05253 D32 -2.56705 0.00117 0.00000 -0.01153 -0.01180 -2.57885 D33 0.01554 0.00019 0.00000 -0.01228 -0.01223 0.00332 D34 3.13787 0.00025 0.00000 -0.00468 -0.00463 3.13324 D35 3.01636 -0.00080 0.00000 -0.01437 -0.01414 3.00223 D36 -0.14450 -0.00074 0.00000 -0.00677 -0.00654 -0.15104 D37 0.71393 -0.00077 0.00000 0.06073 0.06154 0.77547 D38 2.83309 0.00010 0.00000 0.05551 0.05592 2.88901 D39 -0.58506 -0.00096 0.00000 0.03192 0.03241 -0.55264 D40 -2.28155 0.00005 0.00000 0.05940 0.05991 -2.22165 D41 -0.16239 0.00092 0.00000 0.05418 0.05429 -0.10810 D42 2.70265 -0.00013 0.00000 0.03059 0.03078 2.73343 D43 0.03415 0.00021 0.00000 -0.01313 -0.01307 0.02108 D44 -3.11328 0.00013 0.00000 -0.01444 -0.01442 -3.12770 D45 -3.12791 0.00015 0.00000 -0.00269 -0.00264 -3.13056 D46 0.00784 0.00008 0.00000 -0.00401 -0.00399 0.00385 D47 -0.02615 -0.00029 0.00000 0.01188 0.01187 -0.01429 D48 3.11979 -0.00008 0.00000 0.01353 0.01344 3.13323 D49 3.13578 -0.00034 0.00000 0.00340 0.00357 3.13935 D50 -0.00147 -0.00013 0.00000 0.00505 0.00515 0.00368 D51 0.00105 0.00012 0.00000 0.00123 0.00117 0.00222 D52 -3.13499 0.00019 0.00000 0.00262 0.00262 -3.13237 D53 3.13851 -0.00008 0.00000 -0.00043 -0.00046 3.13805 D54 0.00247 -0.00001 0.00000 0.00095 0.00099 0.00345 Item Value Threshold Converged? Maximum Force 0.021134 0.000450 NO RMS Force 0.003283 0.000300 NO Maximum Displacement 0.544008 0.001800 NO RMS Displacement 0.091417 0.001200 NO Predicted change in Energy=-7.263089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.442933 -0.218142 0.759898 2 8 0 0.918876 -0.249612 0.331701 3 8 0 -0.925509 -0.073628 2.092202 4 6 0 -2.834108 0.402827 -0.399492 5 6 0 -2.844027 -1.067237 -0.433825 6 1 0 -3.957833 2.174104 0.158199 7 6 0 -3.984337 1.085948 0.118438 8 6 0 -4.025308 -1.746520 0.035406 9 6 0 -5.114374 -1.043064 0.498533 10 6 0 -5.093994 0.388193 0.542055 11 1 0 -4.033761 -2.834925 0.001739 12 1 0 -6.008959 -1.558410 0.845421 13 1 0 -5.972026 0.907453 0.923233 14 6 0 -1.684940 -1.741798 -0.749988 15 1 0 -1.578024 -2.803060 -0.566253 16 1 0 -0.915059 -1.377270 -1.420788 17 6 0 -1.626857 1.042969 -0.659733 18 1 0 -1.495164 2.095827 -0.430370 19 1 0 -0.967322 0.726549 -1.471212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427889 0.000000 3 O 1.424359 2.555796 0.000000 4 C 2.729011 3.878815 3.174633 0.000000 5 C 2.812684 3.926065 3.323971 1.470498 0.000000 6 H 4.294113 5.448559 4.241185 2.170530 3.478124 7 C 3.828011 5.086325 3.820574 1.434550 2.498301 8 C 3.961595 5.174310 4.078937 2.495553 1.441189 9 C 4.750913 6.087488 4.585431 2.845464 2.454456 10 C 4.695473 6.050261 4.471297 2.448226 2.851836 11 H 4.507372 5.596547 4.653603 3.476089 2.174834 12 H 5.725756 7.069071 5.440634 3.933947 3.448843 13 H 5.644866 7.012364 5.272223 3.442496 3.940226 14 C 2.478681 3.190067 3.381947 2.458221 1.377852 15 H 3.119120 3.682517 3.865612 3.447212 2.152530 16 H 2.514334 2.775996 3.747091 2.809722 2.188866 17 C 2.237729 3.022328 3.051528 1.391029 2.446531 18 H 2.806845 3.451004 3.375560 2.158697 3.438666 19 H 2.478967 2.785881 3.652389 2.176756 2.795686 6 7 8 9 10 6 H 0.000000 7 C 1.089204 0.000000 8 C 3.923126 2.833981 0.000000 9 C 3.435634 2.440113 1.376736 0.000000 10 C 2.151205 1.377553 2.440447 1.432064 0.000000 11 H 5.012047 3.922921 1.088959 2.150650 3.435771 12 H 4.314053 3.408846 2.150902 1.089126 2.172201 13 H 2.499330 2.151851 3.409034 2.172660 1.088975 14 C 4.617914 3.746670 2.468641 3.715919 4.222308 15 H 5.564215 4.624233 2.732668 4.091104 4.875909 16 H 4.935983 4.225769 3.454055 4.629226 4.942986 17 C 2.716971 2.482964 3.743933 4.225624 3.727475 18 H 2.533236 2.741720 4.624090 4.879978 4.100391 19 H 3.700480 3.429072 4.211561 4.920312 4.604036 11 12 13 14 15 11 H 0.000000 12 H 2.498539 0.000000 13 H 4.314095 2.467367 0.000000 14 C 2.697588 4.612603 5.310113 0.000000 15 H 2.520769 4.814060 5.940853 1.082344 0.000000 16 H 3.724868 5.578202 6.023894 1.084237 1.789589 17 C 4.611811 5.313707 4.626515 2.786835 3.847476 18 H 5.562689 5.946044 4.825637 3.855585 4.901472 19 H 4.925112 6.000494 5.550959 2.669808 3.694597 16 17 18 19 16 H 0.000000 17 C 2.635037 0.000000 18 H 3.657848 1.085569 0.000000 19 H 2.105072 1.092523 1.799136 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.808111 0.062044 0.363758 2 8 0 3.134146 -0.118618 -0.134097 3 8 0 1.426464 0.475126 1.672385 4 6 0 -0.632289 0.581238 -0.741858 5 6 0 -0.702580 -0.867319 -0.498742 6 1 0 -1.643282 2.480936 -0.458585 7 6 0 -1.715419 1.407042 -0.291511 8 6 0 -1.873826 -1.385974 0.161717 9 6 0 -2.899042 -0.553515 0.550749 10 6 0 -2.819210 0.858112 0.323285 11 1 0 -1.927552 -2.459923 0.333698 12 1 0 -3.786659 -0.948764 1.042794 13 1 0 -3.647106 1.483709 0.653567 14 6 0 0.403901 -1.647892 -0.753460 15 1 0 0.481522 -2.661010 -0.380586 16 1 0 1.138500 -1.454050 -1.526997 17 6 0 0.577990 1.098758 -1.191702 18 1 0 0.766910 2.167594 -1.172777 19 1 0 1.165851 0.604040 -1.968412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0096102 0.7014760 0.6515771 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6143175339 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.001657 0.010483 -0.004430 Ang= 1.32 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) = 0.618569057139E-02 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002451917 -0.001826518 -0.007007557 2 8 -0.001277317 0.000338626 -0.000177356 3 8 -0.000688926 -0.000780049 0.000975375 4 6 0.010277585 -0.011781597 -0.003204189 5 6 0.006747465 0.010390486 -0.005170979 6 1 -0.000486845 -0.000066908 0.000039402 7 6 -0.018895697 -0.005656150 0.008123551 8 6 -0.018859986 0.006518012 0.008825725 9 6 0.014223308 -0.013798229 -0.006276191 10 6 0.014106890 0.013262677 -0.005091358 11 1 -0.000412569 0.000143009 0.000147377 12 1 0.000264702 -0.000276138 -0.000338231 13 1 0.000275907 0.000300905 -0.000315980 14 6 0.001205318 0.003337726 0.006061973 15 1 -0.000463977 0.000154893 0.000794344 16 1 -0.001303387 -0.000045826 -0.000230930 17 6 -0.001588380 -0.000199979 0.000524680 18 1 -0.000307270 -0.000434328 0.000724399 19 1 -0.000364904 0.000419389 0.001595946 ------------------------------------------------------------------- Cartesian Forces: Max 0.018895697 RMS 0.006380707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018303719 RMS 0.002883930 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04341 0.00053 0.00349 0.00753 0.01135 Eigenvalues --- 0.01232 0.01552 0.01707 0.01768 0.02062 Eigenvalues --- 0.02425 0.02497 0.02644 0.02660 0.02741 Eigenvalues --- 0.02974 0.03100 0.03275 0.04409 0.04564 Eigenvalues --- 0.04934 0.04958 0.06221 0.09445 0.10061 Eigenvalues --- 0.10434 0.10909 0.11240 0.11327 0.14824 Eigenvalues --- 0.15171 0.15726 0.25091 0.25259 0.25934 Eigenvalues --- 0.26130 0.26342 0.26540 0.27485 0.28121 Eigenvalues --- 0.28258 0.35280 0.37238 0.46840 0.49521 Eigenvalues --- 0.51426 0.52051 0.53263 0.53758 0.69624 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.78046 -0.24337 -0.22830 -0.20246 0.17466 D39 D40 A6 D41 D37 1 0.15040 0.14449 -0.12507 0.12469 0.12023 RFO step: Lambda0=1.464950728D-05 Lambda=-3.46856990D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03679800 RMS(Int)= 0.00150675 Iteration 2 RMS(Cart)= 0.00140522 RMS(Int)= 0.00032226 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00032226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032226 Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69832 -0.00117 0.00000 -0.00454 -0.00454 2.69378 R2 2.69165 0.00107 0.00000 0.00229 0.00229 2.69394 R3 4.68403 -0.00585 0.00000 0.00000 0.00000 4.68403 R4 4.22869 -0.00307 0.00000 -0.02686 -0.02667 4.20203 R5 2.77884 -0.00801 0.00000 -0.03903 -0.03930 2.73954 R6 2.71091 0.00633 0.00000 0.04167 0.04167 2.75258 R7 2.62866 -0.00337 0.00000 -0.00925 -0.00940 2.61926 R8 2.72345 0.00577 0.00000 0.03861 0.03863 2.76208 R9 2.60376 -0.00308 0.00000 -0.00659 -0.00673 2.59703 R10 2.05830 -0.00008 0.00000 0.00128 0.00128 2.05958 R11 2.60320 -0.01753 0.00000 -0.05246 -0.05249 2.55071 R12 2.60165 -0.01830 0.00000 -0.05367 -0.05367 2.54798 R13 2.05783 -0.00014 0.00000 0.00119 0.00119 2.05902 R14 2.70621 0.00508 0.00000 0.03435 0.03432 2.74053 R15 2.05815 -0.00019 0.00000 0.00127 0.00127 2.05942 R16 2.05787 -0.00019 0.00000 0.00118 0.00118 2.05904 R17 2.04533 -0.00006 0.00000 -0.00292 -0.00292 2.04241 R18 2.04891 -0.00080 0.00000 -0.00036 -0.00036 2.04855 R19 2.05143 -0.00031 0.00000 -0.00114 -0.00114 2.05029 R20 2.06457 -0.00153 0.00000 -0.00386 -0.00386 2.06071 A1 2.22164 0.00048 0.00000 0.01563 0.01693 2.23857 A2 1.85633 0.00085 0.00000 0.07392 0.07323 1.92956 A3 1.90367 0.00004 0.00000 0.03690 0.03540 1.93907 A4 2.05148 -0.00152 0.00000 -0.09547 -0.09595 1.95552 A5 1.93582 -0.00034 0.00000 -0.04408 -0.04489 1.89094 A6 1.26072 0.00046 0.00000 0.01393 0.01351 1.27424 A7 2.07039 -0.00166 0.00000 -0.00527 -0.00522 2.06517 A8 2.05053 0.00238 0.00000 0.02530 0.02523 2.07576 A9 2.14632 -0.00072 0.00000 -0.02182 -0.02185 2.12448 A10 2.05909 -0.00097 0.00000 -0.00070 -0.00073 2.05836 A11 2.08187 0.00079 0.00000 0.01027 0.01011 2.09198 A12 2.13350 0.00013 0.00000 -0.01253 -0.01260 2.12090 A13 2.05941 0.00036 0.00000 -0.01247 -0.01246 2.04695 A14 2.11262 0.00024 0.00000 0.00247 0.00244 2.11506 A15 2.11111 -0.00060 0.00000 0.00997 0.00998 2.12109 A16 2.11423 0.00031 0.00000 0.00163 0.00163 2.11587 A17 2.05713 0.00029 0.00000 -0.01308 -0.01308 2.04405 A18 2.11176 -0.00061 0.00000 0.01138 0.01137 2.12313 A19 2.10556 0.00102 0.00000 0.00064 0.00060 2.10616 A20 2.11195 -0.00094 0.00000 0.01115 0.01117 2.12311 A21 2.06567 -0.00007 0.00000 -0.01179 -0.01177 2.05390 A22 2.10407 0.00105 0.00000 0.00122 0.00116 2.10523 A23 2.11251 -0.00097 0.00000 0.01041 0.01044 2.12295 A24 2.06659 -0.00008 0.00000 -0.01163 -0.01160 2.05499 A25 1.55160 -0.00067 0.00000 -0.01496 -0.01466 1.53694 A26 2.03737 -0.00013 0.00000 -0.00416 -0.00417 2.03319 A27 1.38412 0.00072 0.00000 0.01241 0.01227 1.39639 A28 2.12255 0.00071 0.00000 0.01806 0.01787 2.14042 A29 2.18303 -0.00106 0.00000 -0.02901 -0.02888 2.15414 A30 1.94394 0.00029 0.00000 0.01034 0.01040 1.95434 A31 1.65202 -0.00163 0.00000 -0.01389 -0.01356 1.63846 A32 1.92662 0.00060 0.00000 0.00020 0.00007 1.92669 A33 1.55939 0.00003 0.00000 0.00536 0.00525 1.56464 A34 2.10841 0.00073 0.00000 0.01115 0.01100 2.11941 A35 2.12892 -0.00026 0.00000 -0.00699 -0.00694 2.12199 A36 1.94399 0.00002 0.00000 -0.00057 -0.00054 1.94345 D1 -2.75162 0.00100 0.00000 -0.01269 -0.01351 -2.76513 D2 1.34529 0.00062 0.00000 -0.02337 -0.02422 1.32107 D3 -0.55151 -0.00005 0.00000 -0.04088 -0.04167 -0.59318 D4 0.91522 0.00103 0.00000 -0.01437 -0.01378 0.90144 D5 -1.27106 0.00065 0.00000 -0.02505 -0.02449 -1.29555 D6 3.11533 -0.00001 0.00000 -0.04256 -0.04194 3.07339 D7 -0.91412 0.00093 0.00000 0.01127 0.01136 -0.90276 D8 -3.10040 0.00054 0.00000 0.00058 0.00065 -3.09975 D9 1.28599 -0.00012 0.00000 -0.01692 -0.01680 1.26919 D10 2.68905 -0.00051 0.00000 0.05651 0.05717 2.74622 D11 -1.40662 -0.00031 0.00000 0.06202 0.06267 -1.34395 D12 0.55911 -0.00020 0.00000 0.06357 0.06419 0.62330 D13 -1.06473 -0.00010 0.00000 0.07322 0.07270 -0.99203 D14 1.12279 0.00010 0.00000 0.07873 0.07819 1.20098 D15 3.08852 0.00022 0.00000 0.08028 0.07971 -3.11495 D16 0.91468 -0.00156 0.00000 -0.01852 -0.01848 0.89620 D17 3.10220 -0.00136 0.00000 -0.01300 -0.01298 3.08921 D18 -1.21526 -0.00124 0.00000 -0.01145 -0.01146 -1.22672 D19 0.01900 -0.00014 0.00000 -0.01371 -0.01368 0.00532 D20 -2.98425 0.00025 0.00000 0.01069 0.01087 -2.97338 D21 2.97551 -0.00021 0.00000 -0.02639 -0.02650 2.94901 D22 -0.02774 0.00017 0.00000 -0.00200 -0.00195 -0.02969 D23 3.11997 0.00019 0.00000 0.00720 0.00727 3.12725 D24 -0.03137 -0.00008 0.00000 0.00337 0.00349 -0.02788 D25 0.17423 -0.00007 0.00000 0.01522 0.01513 0.18936 D26 -2.97711 -0.00034 0.00000 0.01139 0.01134 -2.96577 D27 -0.85163 0.00055 0.00000 0.00690 0.00678 -0.84485 D28 -2.89530 0.00068 0.00000 0.01211 0.01209 -2.88321 D29 0.75651 -0.00047 0.00000 0.00379 0.00386 0.76037 D30 2.09620 0.00039 0.00000 -0.00418 -0.00436 2.09184 D31 0.05253 0.00052 0.00000 0.00102 0.00096 0.05348 D32 -2.57885 -0.00063 0.00000 -0.00730 -0.00727 -2.58612 D33 0.00332 0.00025 0.00000 0.01712 0.01713 0.02045 D34 3.13324 0.00007 0.00000 0.01090 0.01094 -3.13901 D35 3.00223 -0.00010 0.00000 -0.00609 -0.00592 2.99630 D36 -0.15104 -0.00028 0.00000 -0.01231 -0.01211 -0.16315 D37 0.77547 -0.00003 0.00000 -0.00836 -0.00827 0.76719 D38 2.88901 -0.00042 0.00000 -0.01774 -0.01775 2.87126 D39 -0.55264 -0.00065 0.00000 -0.01844 -0.01849 -0.57114 D40 -2.22165 0.00046 0.00000 0.01604 0.01612 -2.20553 D41 -0.10810 0.00007 0.00000 0.00666 0.00664 -0.10146 D42 2.73343 -0.00016 0.00000 0.00596 0.00590 2.73933 D43 0.02108 0.00014 0.00000 0.00397 0.00395 0.02502 D44 -3.12770 0.00025 0.00000 0.00501 0.00503 -3.12267 D45 -3.13056 -0.00012 0.00000 -0.00010 -0.00013 -3.13068 D46 0.00385 -0.00002 0.00000 0.00094 0.00095 0.00480 D47 -0.01429 -0.00024 0.00000 -0.01030 -0.01021 -0.02450 D48 3.13323 -0.00027 0.00000 -0.01042 -0.01040 3.12283 D49 3.13935 -0.00006 0.00000 -0.00372 -0.00358 3.13577 D50 0.00368 -0.00010 0.00000 -0.00384 -0.00376 -0.00008 D51 0.00222 0.00002 0.00000 -0.00070 -0.00069 0.00153 D52 -3.13237 -0.00008 0.00000 -0.00180 -0.00182 -3.13419 D53 3.13805 0.00005 0.00000 -0.00051 -0.00044 3.13761 D54 0.00345 -0.00005 0.00000 -0.00161 -0.00157 0.00189 Item Value Threshold Converged? Maximum Force 0.018305 0.000450 NO RMS Force 0.002835 0.000300 NO Maximum Displacement 0.245933 0.001800 NO RMS Displacement 0.036875 0.001200 NO Predicted change in Energy=-1.856399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.454399 -0.215963 0.738652 2 8 0 0.932221 -0.201497 0.408367 3 8 0 -1.055652 -0.128372 2.028256 4 6 0 -2.817500 0.387129 -0.416533 5 6 0 -2.836158 -1.062065 -0.450153 6 1 0 -3.942284 2.169823 0.150672 7 6 0 -3.980055 1.081007 0.120766 8 6 0 -4.027528 -1.743369 0.052660 9 6 0 -5.088237 -1.049240 0.512099 10 6 0 -5.064415 0.400340 0.548266 11 1 0 -4.026266 -2.832565 0.023428 12 1 0 -5.986628 -1.549938 0.872456 13 1 0 -5.944783 0.912580 0.935291 14 6 0 -1.690367 -1.754104 -0.761470 15 1 0 -1.577051 -2.811298 -0.567493 16 1 0 -0.938010 -1.384908 -1.449081 17 6 0 -1.625296 1.048355 -0.666686 18 1 0 -1.499238 2.098536 -0.425062 19 1 0 -0.964016 0.745750 -1.479268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425487 0.000000 3 O 1.425571 2.565351 0.000000 4 C 2.698595 3.884243 3.057260 0.000000 5 C 2.793192 3.959585 3.191316 1.449704 0.000000 6 H 4.266502 5.426819 4.140008 2.182855 3.468372 7 C 3.807120 5.085075 3.695030 1.456602 2.495437 8 C 3.945986 5.206055 3.917045 2.494661 1.461629 9 C 4.713611 6.080735 4.405505 2.842844 2.449072 10 C 4.654924 6.028385 4.305820 2.445330 2.846155 11 H 4.485129 5.626481 4.489604 3.467147 2.185247 12 H 5.692359 7.064287 5.260347 3.931551 3.451489 13 H 5.608617 6.986559 5.116811 3.447235 3.934746 14 C 2.478681 3.264517 3.290659 2.444236 1.374290 15 H 3.114823 3.749641 3.769332 3.433866 2.158457 16 H 2.527150 2.889349 3.699269 2.781861 2.169113 17 C 2.223617 3.042821 2.995311 1.386054 2.442733 18 H 2.793354 3.449166 3.342851 2.160278 3.431819 19 H 2.470582 2.838337 3.615966 2.166430 2.798604 6 7 8 9 10 6 H 0.000000 7 C 1.089881 0.000000 8 C 3.915347 2.825596 0.000000 9 C 3.436015 2.432933 1.348333 0.000000 10 C 2.132681 1.349778 2.432334 1.450227 0.000000 11 H 5.004710 3.915055 1.089589 2.132329 3.435823 12 H 4.305454 3.393118 2.132499 1.089799 2.181550 13 H 2.491242 2.133536 3.392487 2.182086 1.089599 14 C 4.615229 3.749516 2.474924 3.696530 4.212035 15 H 5.560724 4.625815 2.744067 4.074162 4.870446 16 H 4.921481 4.218909 3.453816 4.602530 4.919728 17 C 2.700778 2.483150 3.752586 4.216800 3.704534 18 H 2.510982 2.736375 4.623927 4.864944 4.067152 19 H 3.681680 3.430597 4.234102 4.919017 4.587317 11 12 13 14 15 11 H 0.000000 12 H 2.491786 0.000000 13 H 4.305614 2.463675 0.000000 14 C 2.689901 4.601006 5.300024 0.000000 15 H 2.519582 4.807167 5.933187 1.080799 0.000000 16 H 3.715012 5.559254 6.002621 1.084046 1.794480 17 C 4.615458 5.304837 4.608984 2.804816 3.861228 18 H 5.559026 5.927191 4.797908 3.872020 4.912516 19 H 4.943663 6.002285 5.537686 2.700387 3.722866 16 17 18 19 16 H 0.000000 17 C 2.646747 0.000000 18 H 3.673958 1.084967 0.000000 19 H 2.131030 1.090482 1.796620 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.800161 0.048767 0.358971 2 8 0 3.162016 -0.061744 -0.047416 3 8 0 1.287393 0.370484 1.649638 4 6 0 -0.604522 0.584454 -0.742372 5 6 0 -0.687015 -0.848842 -0.541128 6 1 0 -1.613533 2.490784 -0.406723 7 6 0 -1.699491 1.414421 -0.258754 8 6 0 -1.871507 -1.378797 0.131543 9 6 0 -2.869931 -0.566221 0.532629 10 6 0 -2.782110 0.867588 0.333538 11 1 0 -1.918522 -2.457471 0.278024 12 1 0 -3.763789 -0.955945 1.019245 13 1 0 -3.613138 1.479930 0.682331 14 6 0 0.405857 -1.640392 -0.801425 15 1 0 0.486284 -2.658084 -0.446517 16 1 0 1.127462 -1.424431 -1.581042 17 6 0 0.596200 1.134513 -1.162905 18 1 0 0.782158 2.201634 -1.101049 19 1 0 1.190345 0.673061 -1.952339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0279136 0.7131338 0.6610115 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 338.7148448913 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.014731 0.005504 -0.000085 Ang= -1.80 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) = 0.534923826848E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003659263 -0.003197566 -0.003265305 2 8 -0.000588465 0.000336809 -0.000424389 3 8 0.001884322 -0.000650084 0.001896439 4 6 -0.002938623 0.005449560 0.001512698 5 6 -0.002172779 -0.005980024 0.000105354 6 1 0.000315175 0.000098813 -0.000079671 7 6 0.007788127 0.002760254 -0.003346878 8 6 0.008052398 -0.002963375 -0.003873356 9 6 -0.006421586 0.005279248 0.002826606 10 6 -0.006296433 -0.005005114 0.002392728 11 1 0.000323632 -0.000155140 -0.000026312 12 1 -0.000211655 0.000175172 0.000134864 13 1 -0.000242371 -0.000180884 0.000075546 14 6 0.003506380 0.004699773 0.002736464 15 1 -0.001031545 0.000034972 0.000793296 16 1 0.000473213 -0.001149389 -0.000165203 17 6 0.001225521 -0.000053296 -0.002321563 18 1 -0.000913838 -0.000014545 0.000677572 19 1 0.000907790 0.000514816 0.000351111 ------------------------------------------------------------------- Cartesian Forces: Max 0.008052398 RMS 0.002944501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008318183 RMS 0.001360866 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04357 -0.00062 0.00511 0.00903 0.01135 Eigenvalues --- 0.01231 0.01552 0.01707 0.01769 0.01982 Eigenvalues --- 0.02413 0.02512 0.02646 0.02665 0.02738 Eigenvalues --- 0.02974 0.03096 0.03274 0.04379 0.04563 Eigenvalues --- 0.04927 0.04954 0.06274 0.09476 0.10334 Eigenvalues --- 0.10637 0.10910 0.11273 0.11327 0.14802 Eigenvalues --- 0.15172 0.15689 0.25091 0.25267 0.25938 Eigenvalues --- 0.26263 0.26394 0.26552 0.27610 0.28121 Eigenvalues --- 0.30236 0.35325 0.37324 0.47247 0.49530 Eigenvalues --- 0.51427 0.52036 0.53262 0.53759 0.70844 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.77959 -0.24270 -0.22911 -0.19928 0.17575 D39 D40 A6 D41 D37 1 0.15484 0.14237 -0.12743 0.12390 0.12146 RFO step: Lambda0=2.775431519D-07 Lambda=-1.36630411D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.08252703 RMS(Int)= 0.01641458 Iteration 2 RMS(Cart)= 0.01791138 RMS(Int)= 0.00096566 Iteration 3 RMS(Cart)= 0.00040330 RMS(Int)= 0.00088224 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00088224 Iteration 1 RMS(Cart)= 0.00006511 RMS(Int)= 0.00001625 Iteration 2 RMS(Cart)= 0.00000686 RMS(Int)= 0.00001700 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00001716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69378 -0.00047 0.00000 0.00619 0.00619 2.69997 R2 2.69394 0.00088 0.00000 -0.00425 -0.00425 2.68969 R3 4.68403 -0.00407 0.00000 0.00000 0.00000 4.68403 R4 4.20203 0.00090 0.00000 0.00985 0.01025 4.21228 R5 2.73954 0.00388 0.00000 0.00271 0.00178 2.74132 R6 2.75258 -0.00205 0.00000 -0.00288 -0.00295 2.74963 R7 2.61926 0.00086 0.00000 0.00139 0.00101 2.62027 R8 2.76208 -0.00220 0.00000 -0.00172 -0.00177 2.76031 R9 2.59703 -0.00029 0.00000 0.00385 0.00340 2.60043 R10 2.05958 0.00011 0.00000 0.00004 0.00004 2.05962 R11 2.55071 0.00797 0.00000 0.00436 0.00441 2.55512 R12 2.54798 0.00832 0.00000 0.00420 0.00426 2.55224 R13 2.05902 0.00016 0.00000 0.00005 0.00005 2.05908 R14 2.74053 -0.00137 0.00000 -0.00627 -0.00615 2.73438 R15 2.05942 0.00014 0.00000 -0.00027 -0.00027 2.05915 R16 2.05904 0.00014 0.00000 -0.00019 -0.00019 2.05886 R17 2.04241 0.00000 0.00000 0.00140 0.00140 2.04381 R18 2.04855 0.00004 0.00000 0.00037 0.00037 2.04892 R19 2.05029 0.00003 0.00000 0.00375 0.00375 2.05404 R20 2.06071 0.00015 0.00000 -0.00176 -0.00176 2.05895 A1 2.23857 -0.00080 0.00000 -0.01305 -0.00953 2.22905 A2 1.92956 -0.00048 0.00000 -0.18577 -0.18527 1.74428 A3 1.93907 -0.00084 0.00000 -0.01925 -0.02004 1.91904 A4 1.95552 0.00085 0.00000 0.19727 0.19810 2.15362 A5 1.89094 0.00144 0.00000 0.01793 0.01224 1.90317 A6 1.27424 0.00050 0.00000 0.02209 0.02028 1.29452 A7 2.06517 0.00059 0.00000 -0.00187 -0.00169 2.06348 A8 2.07576 -0.00120 0.00000 0.01219 0.01120 2.08696 A9 2.12448 0.00059 0.00000 -0.01098 -0.01019 2.11429 A10 2.05836 0.00058 0.00000 -0.00186 -0.00177 2.05659 A11 2.09198 -0.00080 0.00000 0.02226 0.02113 2.11311 A12 2.12090 0.00021 0.00000 -0.01600 -0.01537 2.10553 A13 2.04695 -0.00029 0.00000 0.00169 0.00180 2.04875 A14 2.11506 -0.00007 0.00000 0.00330 0.00307 2.11814 A15 2.12109 0.00036 0.00000 -0.00501 -0.00489 2.11620 A16 2.11587 -0.00010 0.00000 0.00323 0.00305 2.11891 A17 2.04405 -0.00027 0.00000 0.00251 0.00260 2.04665 A18 2.12313 0.00037 0.00000 -0.00576 -0.00566 2.11747 A19 2.10616 -0.00052 0.00000 -0.00150 -0.00153 2.10463 A20 2.12311 0.00054 0.00000 -0.00283 -0.00281 2.12030 A21 2.05390 -0.00002 0.00000 0.00433 0.00434 2.05825 A22 2.10523 -0.00049 0.00000 -0.00146 -0.00151 2.10372 A23 2.12295 0.00053 0.00000 -0.00271 -0.00269 2.12026 A24 2.05499 -0.00004 0.00000 0.00417 0.00419 2.05918 A25 1.53694 0.00141 0.00000 0.01502 0.01494 1.55188 A26 2.03319 -0.00054 0.00000 0.04073 0.04066 2.07385 A27 1.39639 -0.00019 0.00000 -0.06810 -0.06779 1.32859 A28 2.14042 -0.00078 0.00000 -0.00714 -0.00793 2.13249 A29 2.15414 0.00058 0.00000 0.00141 0.00107 2.15521 A30 1.95434 0.00003 0.00000 0.00863 0.00969 1.96403 A31 1.63846 0.00024 0.00000 0.02329 0.02295 1.66141 A32 1.92669 0.00053 0.00000 -0.01107 -0.01085 1.91584 A33 1.56464 -0.00085 0.00000 -0.00757 -0.00783 1.55681 A34 2.11941 -0.00072 0.00000 -0.02806 -0.02801 2.09140 A35 2.12199 0.00067 0.00000 0.02756 0.02765 2.14964 A36 1.94345 0.00014 0.00000 0.00038 0.00035 1.94380 D1 -2.76513 0.00026 0.00000 0.02674 0.02587 -2.73926 D2 1.32107 0.00051 0.00000 0.01319 0.01152 1.33258 D3 -0.59318 0.00055 0.00000 0.03567 0.03497 -0.55820 D4 0.90144 0.00117 0.00000 0.03514 0.03763 0.93907 D5 -1.29555 0.00142 0.00000 0.02159 0.02328 -1.27228 D6 3.07339 0.00146 0.00000 0.04406 0.04673 3.12012 D7 -0.90276 -0.00041 0.00000 0.05079 0.04993 -0.85283 D8 -3.09975 -0.00016 0.00000 0.03724 0.03558 -3.06418 D9 1.26919 -0.00011 0.00000 0.05971 0.05903 1.32822 D10 2.74622 0.00021 0.00000 -0.23937 -0.23845 2.50778 D11 -1.34395 -0.00029 0.00000 -0.26297 -0.26218 -1.60612 D12 0.62330 -0.00040 0.00000 -0.26724 -0.26640 0.35690 D13 -0.99203 -0.00033 0.00000 -0.26119 -0.26193 -1.25396 D14 1.20098 -0.00083 0.00000 -0.28478 -0.28566 0.91532 D15 -3.11495 -0.00094 0.00000 -0.28906 -0.28988 2.87835 D16 0.89620 0.00041 0.00000 -0.04749 -0.04728 0.84892 D17 3.08921 -0.00009 0.00000 -0.07108 -0.07101 3.01820 D18 -1.22672 -0.00020 0.00000 -0.07536 -0.07524 -1.30196 D19 0.00532 0.00013 0.00000 0.02364 0.02363 0.02896 D20 -2.97338 0.00023 0.00000 -0.00450 -0.00488 -2.97826 D21 2.94901 0.00013 0.00000 0.01870 0.01874 2.96775 D22 -0.02969 0.00023 0.00000 -0.00944 -0.00978 -0.03947 D23 3.12725 -0.00013 0.00000 -0.01783 -0.01788 3.10937 D24 -0.02788 -0.00017 0.00000 -0.01950 -0.01960 -0.04749 D25 0.18936 0.00009 0.00000 -0.01554 -0.01547 0.17389 D26 -2.96577 0.00005 0.00000 -0.01721 -0.01719 -2.98296 D27 -0.84485 0.00085 0.00000 0.04955 0.04940 -0.79545 D28 -2.88321 0.00030 0.00000 0.05725 0.05736 -2.82585 D29 0.76037 0.00006 0.00000 0.05747 0.05759 0.81796 D30 2.09184 0.00084 0.00000 0.04564 0.04546 2.13730 D31 0.05348 0.00029 0.00000 0.05333 0.05342 0.10690 D32 -2.58612 0.00004 0.00000 0.05355 0.05365 -2.53247 D33 0.02045 -0.00002 0.00000 -0.01645 -0.01640 0.00405 D34 -3.13901 0.00009 0.00000 -0.01753 -0.01741 3.12677 D35 2.99630 -0.00022 0.00000 0.01596 0.01558 3.01188 D36 -0.16315 -0.00011 0.00000 0.01489 0.01456 -0.14859 D37 0.76719 0.00003 0.00000 -0.02851 -0.02835 0.73884 D38 2.87126 0.00012 0.00000 0.03023 0.03014 2.90140 D39 -0.57114 -0.00060 0.00000 0.04408 0.04401 -0.52712 D40 -2.20553 0.00011 0.00000 -0.05921 -0.05909 -2.26462 D41 -0.10146 0.00019 0.00000 -0.00046 -0.00060 -0.10206 D42 2.73933 -0.00052 0.00000 0.01339 0.01327 2.75260 D43 0.02502 0.00008 0.00000 0.00680 0.00688 0.03190 D44 -3.12267 0.00005 0.00000 0.00538 0.00544 -3.11724 D45 -3.13068 0.00004 0.00000 0.00512 0.00514 -3.12554 D46 0.00480 0.00000 0.00000 0.00370 0.00370 0.00850 D47 -0.02450 -0.00004 0.00000 0.00377 0.00369 -0.02081 D48 3.12283 0.00004 0.00000 0.00324 0.00325 3.12608 D49 3.13577 -0.00015 0.00000 0.00480 0.00466 3.14043 D50 -0.00008 -0.00006 0.00000 0.00427 0.00422 0.00413 D51 0.00153 0.00002 0.00000 0.00131 0.00135 0.00288 D52 -3.13419 0.00005 0.00000 0.00270 0.00277 -3.13142 D53 3.13761 -0.00006 0.00000 0.00180 0.00175 3.13936 D54 0.00189 -0.00003 0.00000 0.00318 0.00317 0.00506 Item Value Threshold Converged? Maximum Force 0.008319 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.562156 0.001800 NO RMS Displacement 0.096889 0.001200 NO Predicted change in Energy=-1.010337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.411808 -0.213477 0.731520 2 8 0 0.895710 -0.386988 0.182296 3 8 0 -0.758172 0.067996 2.083057 4 6 0 -2.825216 0.387836 -0.392982 5 6 0 -2.833158 -1.062546 -0.419401 6 1 0 -3.969870 2.161910 0.160488 7 6 0 -4.002529 1.073323 0.118082 8 6 0 -4.040964 -1.746358 0.035828 9 6 0 -5.120703 -1.057352 0.464228 10 6 0 -5.101314 0.388816 0.508375 11 1 0 -4.042081 -2.835342 -0.001300 12 1 0 -6.027500 -1.565808 0.790632 13 1 0 -5.992110 0.901190 0.870268 14 6 0 -1.691106 -1.773897 -0.708045 15 1 0 -1.612415 -2.836706 -0.523727 16 1 0 -0.905193 -1.405632 -1.357889 17 6 0 -1.638773 1.069877 -0.616141 18 1 0 -1.548559 2.110497 -0.315408 19 1 0 -0.959897 0.832860 -1.434716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428760 0.000000 3 O 1.423323 2.560318 0.000000 4 C 2.729582 3.844032 3.241256 0.000000 5 C 2.812201 3.837040 3.441801 1.450645 0.000000 6 H 4.316057 5.492834 4.289027 2.182636 3.467781 7 C 3.863345 5.111690 3.923986 1.455041 2.493643 8 C 4.000561 5.122508 4.273143 2.493332 1.460694 9 C 4.791373 6.060206 4.787348 2.844756 2.452282 10 C 4.733288 6.055782 4.630922 2.448074 2.848113 11 H 4.537629 5.514519 4.853656 3.467427 2.186117 12 H 5.776529 7.049150 5.666171 3.933483 3.452719 13 H 5.692232 7.040935 5.436836 3.447978 3.936811 14 C 2.478681 3.067220 3.471770 2.461414 1.376088 15 H 3.146178 3.576350 3.995291 3.447558 2.156094 16 H 2.455666 2.579352 3.746106 2.798940 2.171525 17 C 2.229042 3.030438 3.010796 1.386588 2.452038 18 H 2.790899 3.529814 3.247947 2.145561 3.424794 19 H 2.467347 2.747004 3.605612 2.182355 2.851761 6 7 8 9 10 6 H 0.000000 7 C 1.089902 0.000000 8 C 3.910901 2.821142 0.000000 9 C 3.432247 2.431030 1.350589 0.000000 10 C 2.131913 1.352112 2.430351 1.446972 0.000000 11 H 5.000392 3.910688 1.089618 2.131053 3.431754 12 H 4.304277 3.393795 2.132756 1.089655 2.181294 13 H 2.486495 2.133974 3.393047 2.181767 1.089500 14 C 4.630085 3.759232 2.464942 3.694562 4.217407 15 H 5.568834 4.627407 2.720259 4.055889 4.862267 16 H 4.942173 4.232872 3.448421 4.605641 4.930560 17 C 2.688811 2.475164 3.758559 4.220917 3.703724 18 H 2.468171 2.699187 4.605516 4.837697 4.032973 19 H 3.656637 3.424415 4.278766 4.948858 4.596098 11 12 13 14 15 11 H 0.000000 12 H 2.486114 0.000000 13 H 4.303942 2.468536 0.000000 14 C 2.674553 4.592782 5.305261 0.000000 15 H 2.485197 4.778670 5.924256 1.081540 0.000000 16 H 3.704655 5.556962 6.013555 1.084240 1.801101 17 C 4.626516 5.309121 4.603196 2.845740 3.907765 18 H 5.547760 5.899106 4.755355 3.906789 4.951999 19 H 5.001025 6.032113 5.535413 2.803194 3.836847 16 17 18 19 16 H 0.000000 17 C 2.686350 0.000000 18 H 3.723419 1.086954 0.000000 19 H 2.240478 1.089549 1.797701 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.823822 0.081214 0.347865 2 8 0 3.083320 -0.269772 -0.228182 3 8 0 1.581739 0.660088 1.625420 4 6 0 -0.638252 0.549377 -0.733631 5 6 0 -0.699954 -0.871317 -0.446938 6 1 0 -1.677743 2.455209 -0.507436 7 6 0 -1.752226 1.385440 -0.312673 8 6 0 -1.897235 -1.381938 0.215943 9 6 0 -2.919500 -0.564846 0.549744 10 6 0 -2.845316 0.854929 0.280555 11 1 0 -1.939921 -2.452544 0.414054 12 1 0 -3.819278 -0.946657 1.031375 13 1 0 -3.690122 1.476121 0.576249 14 6 0 0.393269 -1.683645 -0.643421 15 1 0 0.446348 -2.685661 -0.239842 16 1 0 1.145213 -1.501307 -1.402966 17 6 0 0.553662 1.108603 -1.168642 18 1 0 0.701612 2.183542 -1.104712 19 1 0 1.165578 0.669727 -1.956082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0167360 0.6975232 0.6388372 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2769363671 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999326 0.034788 -0.011685 0.001104 Ang= 4.21 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) = 0.582151422304E-02 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000386056 -0.002379121 -0.003357495 2 8 -0.000685269 0.001760577 0.000567424 3 8 -0.000969245 -0.001258317 0.001654871 4 6 0.001010646 0.002602021 0.002412134 5 6 -0.000673335 -0.007124144 -0.003048789 6 1 0.000365752 0.000251578 -0.000303086 7 6 0.004843905 0.002094733 -0.001483002 8 6 0.005086035 -0.002054564 -0.001625964 9 6 -0.004570017 0.002428454 0.001732938 10 6 -0.004200401 -0.002283969 0.001814617 11 1 0.000536418 -0.000229949 -0.000052955 12 1 -0.000395804 0.000295106 0.000044073 13 1 -0.000381513 -0.000268396 0.000033478 14 6 -0.000988884 0.008729144 0.003292828 15 1 0.000057628 0.000596815 0.000996695 16 1 0.000173393 -0.002402720 -0.001784343 17 6 0.000433732 0.000121503 -0.001131334 18 1 0.000029732 0.000376954 -0.000553169 19 1 -0.000058828 -0.001255707 0.000791079 ------------------------------------------------------------------- Cartesian Forces: Max 0.008729144 RMS 0.002379229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005915425 RMS 0.001113913 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04386 0.00203 0.00583 0.00666 0.01135 Eigenvalues --- 0.01230 0.01573 0.01710 0.01842 0.01979 Eigenvalues --- 0.02439 0.02605 0.02658 0.02739 0.02911 Eigenvalues --- 0.02974 0.03129 0.03291 0.04347 0.04576 Eigenvalues --- 0.04942 0.04982 0.06230 0.09743 0.10349 Eigenvalues --- 0.10559 0.10910 0.11277 0.11342 0.14832 Eigenvalues --- 0.15179 0.15725 0.25097 0.25270 0.25959 Eigenvalues --- 0.26268 0.26411 0.26562 0.27617 0.28121 Eigenvalues --- 0.30633 0.35571 0.37382 0.47626 0.49554 Eigenvalues --- 0.51429 0.52074 0.53280 0.53762 0.71235 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.78271 -0.24388 -0.22856 -0.19505 0.17547 D39 D40 A6 D41 D37 1 0.15360 0.13669 -0.12872 0.12420 0.11483 RFO step: Lambda0=1.071486375D-06 Lambda=-2.14149985D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05632116 RMS(Int)= 0.00441784 Iteration 2 RMS(Cart)= 0.00445232 RMS(Int)= 0.00039419 Iteration 3 RMS(Cart)= 0.00002203 RMS(Int)= 0.00039362 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039362 Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69997 -0.00106 0.00000 -0.00131 -0.00131 2.69866 R2 2.68969 0.00156 0.00000 0.00362 0.00362 2.69331 R3 4.68403 -0.00252 0.00000 0.00000 0.00000 4.68403 R4 4.21228 -0.00037 0.00000 0.01044 0.01031 4.22259 R5 2.74132 0.00190 0.00000 0.01405 0.01435 2.75567 R6 2.74963 -0.00057 0.00000 -0.00696 -0.00695 2.74268 R7 2.62027 -0.00030 0.00000 0.00000 0.00000 2.62027 R8 2.76031 -0.00082 0.00000 -0.00760 -0.00757 2.75274 R9 2.60043 -0.00385 0.00000 -0.00103 -0.00078 2.59965 R10 2.05962 0.00025 0.00000 -0.00017 -0.00017 2.05944 R11 2.55512 0.00565 0.00000 0.01416 0.01412 2.56924 R12 2.55224 0.00592 0.00000 0.01500 0.01498 2.56723 R13 2.05908 0.00023 0.00000 0.00003 0.00003 2.05911 R14 2.73438 0.00009 0.00000 -0.00604 -0.00608 2.72830 R15 2.05915 0.00020 0.00000 -0.00033 -0.00033 2.05882 R16 2.05886 0.00020 0.00000 -0.00035 -0.00035 2.05850 R17 2.04381 -0.00041 0.00000 0.00131 0.00131 2.04512 R18 2.04892 0.00038 0.00000 -0.00108 -0.00108 2.04784 R19 2.05404 0.00021 0.00000 -0.00186 -0.00186 2.05219 R20 2.05895 -0.00036 0.00000 0.00148 0.00148 2.06043 A1 2.22905 -0.00004 0.00000 -0.01031 -0.01042 2.21862 A2 1.74428 0.00100 0.00000 0.12167 0.12332 1.86760 A3 1.91904 -0.00082 0.00000 -0.04733 -0.04764 1.87139 A4 2.15362 -0.00091 0.00000 -0.13495 -0.13348 2.02015 A5 1.90317 0.00098 0.00000 0.06833 0.07052 1.97370 A6 1.29452 -0.00057 0.00000 -0.00064 -0.00020 1.29432 A7 2.06348 0.00032 0.00000 0.00082 0.00080 2.06428 A8 2.08696 0.00006 0.00000 0.00063 0.00077 2.08773 A9 2.11429 -0.00036 0.00000 0.00015 -0.00001 2.11429 A10 2.05659 0.00074 0.00000 -0.00097 -0.00127 2.05532 A11 2.11311 -0.00171 0.00000 -0.00480 -0.00455 2.10856 A12 2.10553 0.00091 0.00000 0.00165 0.00115 2.10669 A13 2.04875 -0.00048 0.00000 -0.00145 -0.00146 2.04729 A14 2.11814 0.00004 0.00000 0.00048 0.00051 2.11864 A15 2.11620 0.00044 0.00000 0.00091 0.00090 2.11709 A16 2.11891 -0.00011 0.00000 0.00111 0.00119 2.12010 A17 2.04665 -0.00048 0.00000 -0.00200 -0.00204 2.04461 A18 2.11747 0.00059 0.00000 0.00085 0.00081 2.11827 A19 2.10463 -0.00056 0.00000 -0.00053 -0.00053 2.10409 A20 2.12030 0.00073 0.00000 0.00160 0.00160 2.12191 A21 2.05825 -0.00017 0.00000 -0.00108 -0.00107 2.05717 A22 2.10372 -0.00043 0.00000 -0.00069 -0.00072 2.10299 A23 2.12026 0.00064 0.00000 0.00177 0.00178 2.12205 A24 2.05918 -0.00021 0.00000 -0.00107 -0.00105 2.05813 A25 1.55188 0.00172 0.00000 0.01037 0.00999 1.56188 A26 2.07385 -0.00140 0.00000 -0.03679 -0.03676 2.03709 A27 1.32859 0.00108 0.00000 0.04158 0.04150 1.37010 A28 2.13249 -0.00111 0.00000 -0.01083 -0.01114 2.12135 A29 2.15521 0.00162 0.00000 0.01331 0.01284 2.16805 A30 1.96403 -0.00075 0.00000 -0.00508 -0.00440 1.95963 A31 1.66141 -0.00014 0.00000 0.00018 -0.00013 1.66128 A32 1.91584 0.00039 0.00000 0.01157 0.01167 1.92752 A33 1.55681 -0.00055 0.00000 -0.02434 -0.02444 1.53237 A34 2.09140 -0.00032 0.00000 0.00998 0.01002 2.10142 A35 2.14964 0.00022 0.00000 -0.01129 -0.01145 2.13819 A36 1.94380 0.00027 0.00000 0.00575 0.00583 1.94963 D1 -2.73926 -0.00008 0.00000 0.08336 0.08315 -2.65611 D2 1.33258 0.00065 0.00000 0.10366 0.10347 1.43605 D3 -0.55820 0.00086 0.00000 0.08590 0.08639 -0.47181 D4 0.93907 -0.00027 0.00000 0.10583 0.10485 1.04392 D5 -1.27228 0.00046 0.00000 0.12613 0.12517 -1.14711 D6 3.12012 0.00068 0.00000 0.10838 0.10809 -3.05497 D7 -0.85283 -0.00123 0.00000 0.00459 0.00481 -0.84802 D8 -3.06418 -0.00050 0.00000 0.02489 0.02513 -3.03904 D9 1.32822 -0.00029 0.00000 0.00713 0.00806 1.33628 D10 2.50778 0.00100 0.00000 0.14485 0.14429 2.65207 D11 -1.60612 0.00071 0.00000 0.16024 0.15975 -1.44637 D12 0.35690 0.00083 0.00000 0.15861 0.15802 0.51492 D13 -1.25396 0.00112 0.00000 0.15259 0.15313 -1.10083 D14 0.91532 0.00083 0.00000 0.16797 0.16859 1.08392 D15 2.87835 0.00096 0.00000 0.16635 0.16687 3.04521 D16 0.84892 -0.00011 0.00000 0.00008 -0.00006 0.84886 D17 3.01820 -0.00040 0.00000 0.01546 0.01540 3.03360 D18 -1.30196 -0.00027 0.00000 0.01383 0.01367 -1.28828 D19 0.02896 -0.00039 0.00000 -0.02287 -0.02289 0.00607 D20 -2.97826 0.00004 0.00000 0.01156 0.01159 -2.96668 D21 2.96775 -0.00034 0.00000 -0.01417 -0.01424 2.95351 D22 -0.03947 0.00008 0.00000 0.02027 0.02023 -0.01923 D23 3.10937 0.00021 0.00000 0.01444 0.01442 3.12379 D24 -0.04749 0.00019 0.00000 0.01056 0.01053 -0.03695 D25 0.17389 0.00011 0.00000 0.00553 0.00554 0.17943 D26 -2.98296 0.00010 0.00000 0.00165 0.00165 -2.98131 D27 -0.79545 -0.00007 0.00000 -0.00837 -0.00821 -0.80366 D28 -2.82585 -0.00032 0.00000 -0.02641 -0.02634 -2.85220 D29 0.81796 -0.00080 0.00000 -0.03881 -0.03874 0.77922 D30 2.13730 0.00006 0.00000 0.00067 0.00079 2.13809 D31 0.10690 -0.00019 0.00000 -0.01736 -0.01734 0.08955 D32 -2.53247 -0.00067 0.00000 -0.02977 -0.02974 -2.56221 D33 0.00405 0.00041 0.00000 0.02399 0.02399 0.02805 D34 3.12677 0.00035 0.00000 0.02181 0.02182 -3.13460 D35 3.01188 -0.00023 0.00000 -0.01081 -0.01090 3.00098 D36 -0.14859 -0.00028 0.00000 -0.01299 -0.01307 -0.16166 D37 0.73884 0.00036 0.00000 -0.01408 -0.01420 0.72464 D38 2.90140 -0.00056 0.00000 -0.05657 -0.05667 2.84473 D39 -0.52712 -0.00179 0.00000 -0.06906 -0.06927 -0.59640 D40 -2.26462 0.00081 0.00000 0.02153 0.02149 -2.24313 D41 -0.10206 -0.00010 0.00000 -0.02096 -0.02098 -0.12305 D42 2.75260 -0.00133 0.00000 -0.03344 -0.03358 2.71902 D43 0.03190 0.00002 0.00000 0.00229 0.00229 0.03420 D44 -3.11724 0.00004 0.00000 0.00389 0.00388 -3.11336 D45 -3.12554 0.00000 0.00000 -0.00176 -0.00177 -3.12731 D46 0.00850 0.00002 0.00000 -0.00017 -0.00018 0.00832 D47 -0.02081 -0.00017 0.00000 -0.01153 -0.01157 -0.03239 D48 3.12608 -0.00017 0.00000 -0.01063 -0.01065 3.11543 D49 3.14043 -0.00010 0.00000 -0.00923 -0.00928 3.13115 D50 0.00413 -0.00010 0.00000 -0.00833 -0.00836 -0.00422 D51 0.00288 -0.00004 0.00000 -0.00194 -0.00196 0.00092 D52 -3.13142 -0.00006 0.00000 -0.00350 -0.00350 -3.13492 D53 3.13936 -0.00004 0.00000 -0.00280 -0.00284 3.13652 D54 0.00506 -0.00005 0.00000 -0.00436 -0.00438 0.00068 Item Value Threshold Converged? Maximum Force 0.005914 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.403599 0.001800 NO RMS Displacement 0.056454 0.001200 NO Predicted change in Energy=-1.368296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.406109 -0.214362 0.720258 2 8 0 0.930894 -0.194528 0.218851 3 8 0 -0.814326 -0.145579 2.084053 4 6 0 -2.824981 0.393347 -0.400149 5 6 0 -2.839460 -1.064432 -0.433737 6 1 0 -3.961752 2.169648 0.145365 7 6 0 -3.996256 1.080910 0.111541 8 6 0 -4.037282 -1.742251 0.043469 9 6 0 -5.121248 -1.046706 0.475679 10 6 0 -5.100881 0.396463 0.511298 11 1 0 -4.034737 -2.831632 0.020177 12 1 0 -6.026807 -1.551640 0.810309 13 1 0 -5.991229 0.910440 0.871454 14 6 0 -1.694354 -1.774266 -0.711868 15 1 0 -1.611349 -2.828241 -0.480630 16 1 0 -0.921926 -1.441517 -1.395224 17 6 0 -1.637846 1.072317 -0.628917 18 1 0 -1.539817 2.117256 -0.349946 19 1 0 -0.956195 0.804975 -1.436819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428068 0.000000 3 O 1.425240 2.554832 0.000000 4 C 2.734148 3.851669 3.241055 0.000000 5 C 2.824096 3.924050 3.359275 1.458237 0.000000 6 H 4.319329 5.434401 4.361775 2.178321 3.471912 7 C 3.864896 5.090684 3.939512 1.451363 2.497598 8 C 3.997237 5.206628 4.135311 2.495445 1.456689 9 C 4.794283 6.117237 4.684921 2.848450 2.456402 10 C 4.738950 6.067710 4.598034 2.451625 2.853302 11 H 4.528483 5.625947 4.673919 3.469967 2.181220 12 H 5.778293 7.113450 5.547017 3.936987 3.456039 13 H 5.699263 7.040073 5.420876 3.451012 3.941737 14 C 2.478681 3.202145 3.353244 2.464555 1.375677 15 H 3.118830 3.726756 3.795988 3.443546 2.149762 16 H 2.499448 2.755569 3.714351 2.824627 2.177977 17 C 2.234500 2.986977 3.085719 1.386588 2.459201 18 H 2.804830 3.431077 3.401633 2.150821 3.437910 19 H 2.448392 2.702102 3.649687 2.176347 2.836819 6 7 8 9 10 6 H 0.000000 7 C 1.089810 0.000000 8 C 3.913955 2.824279 0.000000 9 C 3.434890 2.434123 1.358518 0.000000 10 C 2.139090 1.359584 2.433968 1.443752 0.000000 11 H 5.003379 3.913798 1.089633 2.138680 3.434889 12 H 4.307504 3.397313 2.140697 1.089483 2.177580 13 H 2.496314 2.141599 3.397092 2.178055 1.089314 14 C 4.629298 3.758827 2.461884 3.699083 4.220501 15 H 5.558342 4.617349 2.709098 4.050653 4.853810 16 H 4.965327 4.252585 3.444666 4.614159 4.947389 17 C 2.684062 2.471932 3.759148 4.224273 3.708029 18 H 2.472619 2.705748 4.613881 4.849635 4.047720 19 H 3.660466 3.422795 4.262947 4.943080 4.597876 11 12 13 14 15 11 H 0.000000 12 H 2.496203 0.000000 13 H 4.307625 2.463096 0.000000 14 C 2.670451 4.597471 5.308266 0.000000 15 H 2.474597 4.774150 5.915168 1.082231 0.000000 16 H 3.691256 5.562042 6.030536 1.083671 1.798552 17 C 4.626795 5.312203 4.607522 2.848352 3.903466 18 H 5.554557 5.911012 4.771088 3.911369 4.947740 19 H 4.982487 6.026137 5.539929 2.779014 3.813632 16 17 18 19 16 H 0.000000 17 C 2.723808 0.000000 18 H 3.760220 1.085970 0.000000 19 H 2.247138 1.090332 1.801107 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.828514 0.040966 0.347566 2 8 0 3.128793 -0.074689 -0.231466 3 8 0 1.515312 0.314196 1.710856 4 6 0 -0.632206 0.612630 -0.698198 5 6 0 -0.709646 -0.833679 -0.528937 6 1 0 -1.655060 2.501460 -0.336020 7 6 0 -1.737095 1.421299 -0.216819 8 6 0 -1.900217 -1.379404 0.108770 9 6 0 -2.923032 -0.577996 0.505211 10 6 0 -2.840194 0.853834 0.339623 11 1 0 -1.944643 -2.460643 0.236239 12 1 0 -3.824537 -0.986683 0.960442 13 1 0 -3.682361 1.456063 0.678268 14 6 0 0.383792 -1.631455 -0.774773 15 1 0 0.438014 -2.647267 -0.405436 16 1 0 1.122161 -1.433633 -1.542900 17 6 0 0.564315 1.193658 -1.089825 18 1 0 0.724190 2.260454 -0.964460 19 1 0 1.178873 0.785402 -1.892614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0246095 0.6928158 0.6416171 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1330447273 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998825 -0.048393 0.002663 0.000729 Ang= -5.56 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) = 0.476293874073E-02 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002317191 -0.003198981 -0.002636492 2 8 -0.000639324 -0.000011658 -0.000346988 3 8 -0.000911697 -0.000078360 -0.000374570 4 6 0.000971312 -0.002323841 0.000647308 5 6 0.000863934 0.000990519 0.000455101 6 1 -0.000178671 0.000025443 0.000027078 7 6 -0.002410256 -0.001303917 0.000807538 8 6 -0.002549128 0.001463639 0.000620508 9 6 0.002186382 -0.002031789 -0.000842459 10 6 0.002119669 0.001918121 -0.000750604 11 1 -0.000169681 -0.000023181 0.000054630 12 1 0.000125971 -0.000179216 0.000017496 13 1 0.000113998 0.000172720 -0.000002795 14 6 0.002731414 0.007410445 0.003083926 15 1 -0.000043837 0.000194990 0.000047235 16 1 -0.000262319 -0.000744482 -0.000357991 17 6 0.000471951 -0.002476818 -0.000454404 18 1 0.000042023 0.000018104 -0.000151949 19 1 -0.000144549 0.000178262 0.000157433 ------------------------------------------------------------------- Cartesian Forces: Max 0.007410445 RMS 0.001610282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957960 RMS 0.000851903 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04398 0.00459 0.00598 0.00702 0.01136 Eigenvalues --- 0.01230 0.01572 0.01710 0.01789 0.01946 Eigenvalues --- 0.02439 0.02655 0.02667 0.02739 0.02973 Eigenvalues --- 0.03094 0.03257 0.03443 0.04373 0.04613 Eigenvalues --- 0.04940 0.04980 0.06243 0.09677 0.10343 Eigenvalues --- 0.10709 0.10910 0.11275 0.11342 0.14814 Eigenvalues --- 0.15178 0.15693 0.25100 0.25271 0.25960 Eigenvalues --- 0.26271 0.26412 0.26558 0.27619 0.28121 Eigenvalues --- 0.30735 0.35604 0.37364 0.47710 0.49555 Eigenvalues --- 0.51431 0.52057 0.53279 0.53759 0.71411 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.78161 -0.24498 -0.22991 -0.19429 0.17617 D39 D40 A6 D41 D37 1 0.15700 0.13683 -0.12921 0.12472 0.11767 RFO step: Lambda0=1.776395641D-06 Lambda=-3.10401134D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01859831 RMS(Int)= 0.00019194 Iteration 2 RMS(Cart)= 0.00022533 RMS(Int)= 0.00004751 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004751 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69866 -0.00048 0.00000 -0.00247 -0.00247 2.69619 R2 2.69331 -0.00010 0.00000 -0.00054 -0.00054 2.69277 R3 4.68403 -0.00596 0.00000 0.00000 0.00000 4.68403 R4 4.22259 -0.00146 0.00000 0.00191 0.00193 4.22452 R5 2.75567 -0.00336 0.00000 -0.00743 -0.00748 2.74819 R6 2.74268 0.00039 0.00000 0.00310 0.00309 2.74577 R7 2.62027 -0.00088 0.00000 -0.00119 -0.00121 2.61906 R8 2.75274 0.00031 0.00000 0.00265 0.00264 2.75538 R9 2.59965 -0.00168 0.00000 -0.00444 -0.00446 2.59520 R10 2.05944 0.00002 0.00000 0.00019 0.00019 2.05963 R11 2.56924 -0.00273 0.00000 -0.00583 -0.00583 2.56342 R12 2.56723 -0.00290 0.00000 -0.00619 -0.00618 2.56104 R13 2.05911 0.00002 0.00000 0.00022 0.00022 2.05933 R14 2.72830 0.00069 0.00000 0.00534 0.00535 2.73365 R15 2.05882 -0.00002 0.00000 0.00017 0.00017 2.05899 R16 2.05850 -0.00001 0.00000 0.00013 0.00013 2.05863 R17 2.04512 -0.00018 0.00000 0.00130 0.00130 2.04642 R18 2.04784 -0.00019 0.00000 -0.00159 -0.00159 2.04625 R19 2.05219 -0.00002 0.00000 0.00118 0.00118 2.05337 R20 2.06043 -0.00025 0.00000 -0.00160 -0.00160 2.05882 A1 2.21862 0.00056 0.00000 0.00912 0.00913 2.22775 A2 1.86760 -0.00027 0.00000 0.01053 0.01054 1.87814 A3 1.87139 -0.00034 0.00000 0.00114 0.00122 1.87262 A4 2.02015 0.00001 0.00000 -0.01538 -0.01537 2.00477 A5 1.97370 0.00013 0.00000 -0.00056 -0.00076 1.97294 A6 1.29432 -0.00068 0.00000 -0.01570 -0.01584 1.27848 A7 2.06428 0.00001 0.00000 0.00072 0.00074 2.06502 A8 2.08773 -0.00045 0.00000 -0.00770 -0.00782 2.07991 A9 2.11429 0.00046 0.00000 0.00681 0.00691 2.12119 A10 2.05532 0.00018 0.00000 0.00189 0.00191 2.05723 A11 2.10856 -0.00064 0.00000 -0.01195 -0.01207 2.09649 A12 2.10669 0.00048 0.00000 0.01029 0.01039 2.11708 A13 2.04729 0.00019 0.00000 0.00041 0.00042 2.04771 A14 2.11864 0.00000 0.00000 -0.00160 -0.00162 2.11702 A15 2.11709 -0.00018 0.00000 0.00120 0.00121 2.11831 A16 2.12010 0.00000 0.00000 -0.00190 -0.00193 2.11818 A17 2.04461 0.00019 0.00000 0.00039 0.00040 2.04501 A18 2.11827 -0.00018 0.00000 0.00154 0.00155 2.11982 A19 2.10409 -0.00010 0.00000 0.00047 0.00047 2.10456 A20 2.12191 -0.00016 0.00000 -0.00002 -0.00002 2.12189 A21 2.05717 0.00027 0.00000 -0.00045 -0.00045 2.05672 A22 2.10299 -0.00008 0.00000 0.00060 0.00060 2.10360 A23 2.12205 -0.00017 0.00000 -0.00009 -0.00009 2.12195 A24 2.05813 0.00025 0.00000 -0.00051 -0.00051 2.05762 A25 1.56188 0.00094 0.00000 -0.00147 -0.00167 1.56021 A26 2.03709 -0.00075 0.00000 -0.01151 -0.01150 2.02559 A27 1.37010 0.00048 0.00000 0.02349 0.02344 1.39354 A28 2.12135 -0.00073 0.00000 -0.00680 -0.00683 2.11452 A29 2.16805 0.00081 0.00000 0.01531 0.01524 2.18329 A30 1.95963 -0.00021 0.00000 -0.00980 -0.00971 1.94992 A31 1.66128 -0.00018 0.00000 -0.00329 -0.00344 1.65784 A32 1.92752 0.00010 0.00000 -0.00692 -0.00689 1.92063 A33 1.53237 0.00015 0.00000 0.01211 0.01213 1.54450 A34 2.10142 -0.00025 0.00000 -0.00418 -0.00418 2.09723 A35 2.13819 0.00037 0.00000 0.00997 0.00997 2.14816 A36 1.94963 -0.00010 0.00000 -0.00547 -0.00545 1.94418 D1 -2.65611 -0.00024 0.00000 -0.01946 -0.01944 -2.67554 D2 1.43605 0.00030 0.00000 -0.00658 -0.00659 1.42946 D3 -0.47181 0.00028 0.00000 -0.00691 -0.00683 -0.47864 D4 1.04392 -0.00084 0.00000 -0.02940 -0.02935 1.01457 D5 -1.14711 -0.00030 0.00000 -0.01652 -0.01650 -1.16361 D6 -3.05497 -0.00032 0.00000 -0.01685 -0.01674 -3.07172 D7 -0.84802 -0.00071 0.00000 -0.02441 -0.02448 -0.87249 D8 -3.03904 -0.00017 0.00000 -0.01152 -0.01163 -3.05068 D9 1.33628 -0.00019 0.00000 -0.01185 -0.01187 1.32441 D10 2.65207 0.00013 0.00000 0.02752 0.02750 2.67957 D11 -1.44637 -0.00021 0.00000 0.01849 0.01850 -1.42787 D12 0.51492 -0.00025 0.00000 0.01654 0.01653 0.53145 D13 -1.10083 0.00076 0.00000 0.04264 0.04263 -1.05820 D14 1.08392 0.00042 0.00000 0.03362 0.03363 1.11754 D15 3.04521 0.00038 0.00000 0.03166 0.03165 3.07686 D16 0.84886 0.00052 0.00000 0.02045 0.02043 0.86929 D17 3.03360 0.00018 0.00000 0.01142 0.01144 3.04504 D18 -1.28828 0.00014 0.00000 0.00947 0.00946 -1.27882 D19 0.00607 0.00011 0.00000 -0.00248 -0.00249 0.00358 D20 -2.96668 -0.00004 0.00000 -0.00509 -0.00509 -2.97176 D21 2.95351 0.00033 0.00000 -0.00265 -0.00266 2.95086 D22 -0.01923 0.00018 0.00000 -0.00526 -0.00525 -0.02449 D23 3.12379 0.00002 0.00000 0.00384 0.00383 3.12762 D24 -0.03695 0.00000 0.00000 0.00455 0.00454 -0.03241 D25 0.17943 -0.00009 0.00000 0.00570 0.00573 0.18516 D26 -2.98131 -0.00011 0.00000 0.00641 0.00644 -2.97487 D27 -0.80366 -0.00019 0.00000 -0.01738 -0.01733 -0.82099 D28 -2.85220 -0.00008 0.00000 -0.00485 -0.00483 -2.85702 D29 0.77922 -0.00008 0.00000 -0.00408 -0.00407 0.77515 D30 2.13809 -0.00002 0.00000 -0.01830 -0.01828 2.11981 D31 0.08955 0.00009 0.00000 -0.00578 -0.00577 0.08378 D32 -2.56221 0.00008 0.00000 -0.00501 -0.00502 -2.56723 D33 0.02805 -0.00016 0.00000 -0.00144 -0.00143 0.02662 D34 -3.13460 -0.00005 0.00000 -0.00019 -0.00019 -3.13479 D35 3.00098 -0.00013 0.00000 -0.00108 -0.00109 2.99990 D36 -0.16166 -0.00001 0.00000 0.00016 0.00016 -0.16151 D37 0.72464 0.00077 0.00000 0.02085 0.02082 0.74546 D38 2.84473 0.00025 0.00000 0.00317 0.00315 2.84788 D39 -0.59640 -0.00033 0.00000 -0.00405 -0.00410 -0.60049 D40 -2.24313 0.00065 0.00000 0.01906 0.01905 -2.22408 D41 -0.12305 0.00014 0.00000 0.00138 0.00139 -0.12166 D42 2.71902 -0.00045 0.00000 -0.00584 -0.00587 2.71315 D43 0.03420 -0.00007 0.00000 -0.00265 -0.00264 0.03155 D44 -3.11336 -0.00004 0.00000 -0.00244 -0.00243 -3.11579 D45 -3.12731 -0.00009 0.00000 -0.00192 -0.00191 -3.12922 D46 0.00832 -0.00005 0.00000 -0.00171 -0.00170 0.00662 D47 -0.03239 0.00009 0.00000 0.00349 0.00349 -0.02890 D48 3.11543 0.00011 0.00000 0.00302 0.00302 3.11845 D49 3.13115 -0.00003 0.00000 0.00221 0.00221 3.13336 D50 -0.00422 -0.00001 0.00000 0.00174 0.00174 -0.00248 D51 0.00092 0.00002 0.00000 -0.00145 -0.00145 -0.00053 D52 -3.13492 -0.00001 0.00000 -0.00166 -0.00165 -3.13658 D53 3.13652 0.00001 0.00000 -0.00100 -0.00100 3.13552 D54 0.00068 -0.00003 0.00000 -0.00121 -0.00120 -0.00053 Item Value Threshold Converged? Maximum Force 0.002952 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.105679 0.001800 NO RMS Displacement 0.018647 0.001200 NO Predicted change in Energy=-1.564315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.419585 -0.214548 0.734585 2 8 0 0.926810 -0.184852 0.263433 3 8 0 -0.870248 -0.161492 2.085354 4 6 0 -2.825143 0.391064 -0.407191 5 6 0 -2.840583 -1.062787 -0.438897 6 1 0 -3.960103 2.170622 0.138748 7 6 0 -3.994291 1.081628 0.109936 8 6 0 -4.035126 -1.742536 0.047952 9 6 0 -5.112241 -1.047579 0.487892 10 6 0 -5.092282 0.398519 0.519663 11 1 0 -4.031876 -2.832043 0.025093 12 1 0 -6.014612 -1.551725 0.832468 13 1 0 -5.980203 0.912537 0.885904 14 6 0 -1.692295 -1.758015 -0.728895 15 1 0 -1.603002 -2.812679 -0.499936 16 1 0 -0.923999 -1.431152 -1.418387 17 6 0 -1.634179 1.059291 -0.643694 18 1 0 -1.531867 2.106000 -0.370514 19 1 0 -0.950834 0.789949 -1.448347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426760 0.000000 3 O 1.424952 2.559171 0.000000 4 C 2.730774 3.854681 3.215542 0.000000 5 C 2.820958 3.931576 3.326619 1.454278 0.000000 6 H 4.310375 5.426392 4.333040 2.180141 3.470149 7 C 3.853412 5.083776 3.899650 1.452999 2.496153 8 C 3.984764 5.205153 4.082542 2.494686 1.458086 9 C 4.772403 6.104492 4.618608 2.846346 2.453488 10 C 4.717641 6.052722 4.537683 2.449292 2.850334 11 H 4.517003 5.626100 4.623030 3.468644 2.182827 12 H 5.753430 7.097569 5.474208 3.934958 3.453968 13 H 5.675711 7.021294 5.357598 3.449411 3.938810 14 C 2.478681 3.212363 3.338360 2.450587 1.373319 15 H 3.110435 3.726681 3.774843 3.430189 2.144168 16 H 2.523856 2.794151 3.727080 2.820875 2.183663 17 C 2.235522 2.988217 3.085710 1.385949 2.449605 18 H 2.800599 3.419793 3.407425 2.148235 3.429085 19 H 2.460982 2.721392 3.660434 2.180860 2.832450 6 7 8 9 10 6 H 0.000000 7 C 1.089911 0.000000 8 C 3.914930 2.825139 0.000000 9 C 3.436007 2.434376 1.355245 0.000000 10 C 2.137118 1.356502 2.433969 1.446585 0.000000 11 H 5.004471 3.914771 1.089752 2.136745 3.435926 12 H 4.307914 3.396807 2.137812 1.089573 2.179907 13 H 2.494359 2.138824 3.396307 2.180327 1.089381 14 C 4.618436 3.750520 2.468316 3.698827 4.215382 15 H 5.549517 4.610405 2.713045 4.050450 4.850407 16 H 4.961389 4.251650 3.453436 4.617619 4.947557 17 C 2.693918 2.477617 3.754085 4.220937 3.707896 18 H 2.481906 2.709927 4.610059 4.847783 4.047772 19 H 3.671625 3.431611 4.262071 4.943971 4.601942 11 12 13 14 15 11 H 0.000000 12 H 2.494455 0.000000 13 H 4.307998 2.465082 0.000000 14 C 2.682475 4.600308 5.303356 0.000000 15 H 2.485048 4.777825 5.912502 1.082918 0.000000 16 H 3.702031 5.567336 6.030575 1.082829 1.792544 17 C 4.619384 5.308922 4.609678 2.819194 3.874764 18 H 5.548947 5.909410 4.773954 3.883914 4.920895 19 H 4.978220 6.027222 5.546018 2.749454 3.782028 16 17 18 19 16 H 0.000000 17 C 2.703112 0.000000 18 H 3.738848 1.086597 0.000000 19 H 2.221465 1.089483 1.797585 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.821553 0.041768 0.356027 2 8 0 3.133184 -0.060259 -0.196115 3 8 0 1.465591 0.298331 1.711739 4 6 0 -0.628020 0.609786 -0.708901 5 6 0 -0.706442 -0.832508 -0.539898 6 1 0 -1.648063 2.501689 -0.343890 7 6 0 -1.729697 1.421817 -0.220923 8 6 0 -1.892869 -1.379401 0.107647 9 6 0 -2.907822 -0.578042 0.513087 10 6 0 -2.825215 0.856360 0.344935 11 1 0 -1.936804 -2.460878 0.234282 12 1 0 -3.805234 -0.985036 0.978035 13 1 0 -3.664118 1.459180 0.690771 14 6 0 0.389554 -1.617625 -0.801407 15 1 0 0.449827 -2.635192 -0.435844 16 1 0 1.122638 -1.425565 -1.574853 17 6 0 0.571232 1.179047 -1.107137 18 1 0 0.735477 2.246405 -0.986870 19 1 0 1.186898 0.769917 -1.907475 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0213325 0.6966371 0.6473825 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4847830824 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001142 0.001956 -0.000245 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464298341302E-02 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003184501 -0.003570224 -0.003997790 2 8 -0.000063579 0.000007273 -0.000118988 3 8 -0.000316011 0.000058028 -0.000246425 4 6 0.000230604 0.000443241 0.000348346 5 6 -0.000508299 0.000112404 -0.000099379 6 1 -0.000003782 -0.000012526 -0.000008688 7 6 0.000766464 0.000083265 -0.000327588 8 6 0.000863653 -0.000132074 -0.000546871 9 6 -0.000453181 0.000692313 0.000225405 10 6 -0.000398746 -0.000620082 0.000156293 11 1 0.000012625 0.000012334 0.000005431 12 1 -0.000003301 0.000029308 0.000030314 13 1 -0.000007616 -0.000029291 0.000017891 14 6 0.003634165 0.002097431 0.003716776 15 1 0.000059817 -0.000113127 -0.000020594 16 1 -0.000369734 0.000540356 0.000124735 17 6 -0.000118316 0.000896078 0.000664191 18 1 0.000061368 0.000088948 -0.000264456 19 1 -0.000201631 -0.000583656 0.000341398 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997790 RMS 0.001158451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005414055 RMS 0.000589980 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04335 -0.00230 0.00612 0.00727 0.01132 Eigenvalues --- 0.01232 0.01574 0.01699 0.01824 0.02256 Eigenvalues --- 0.02454 0.02655 0.02689 0.02740 0.02975 Eigenvalues --- 0.03100 0.03370 0.04001 0.04367 0.04807 Eigenvalues --- 0.04977 0.05015 0.06124 0.09610 0.10350 Eigenvalues --- 0.10909 0.11001 0.11274 0.11349 0.14811 Eigenvalues --- 0.15181 0.15692 0.25112 0.25296 0.25958 Eigenvalues --- 0.26285 0.26432 0.26558 0.27630 0.28121 Eigenvalues --- 0.31530 0.35570 0.37367 0.47721 0.49556 Eigenvalues --- 0.51432 0.52050 0.53280 0.53761 0.71661 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.77175 -0.24683 -0.23654 -0.20362 0.18138 D39 D41 D40 A6 A27 1 0.16559 0.12395 0.12363 -0.11961 -0.11142 RFO step: Lambda0=5.577174066D-06 Lambda=-2.41335758D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08197514 RMS(Int)= 0.01346556 Iteration 2 RMS(Cart)= 0.01350828 RMS(Int)= 0.00063887 Iteration 3 RMS(Cart)= 0.00022401 RMS(Int)= 0.00059946 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00059946 Iteration 1 RMS(Cart)= 0.00008307 RMS(Int)= 0.00002166 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00002271 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00002295 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69619 -0.00002 0.00000 -0.00447 -0.00447 2.69172 R2 2.69277 -0.00013 0.00000 0.00109 0.00109 2.69386 R3 4.68403 -0.00541 0.00000 0.00000 0.00000 4.68403 R4 4.22452 -0.00079 0.00000 -0.02069 -0.02066 4.20387 R5 2.74819 0.00031 0.00000 0.01871 0.01797 2.76616 R6 2.74577 -0.00043 0.00000 -0.00957 -0.00960 2.73617 R7 2.61906 -0.00058 0.00000 -0.00912 -0.00960 2.60947 R8 2.75538 -0.00052 0.00000 -0.00931 -0.00932 2.74606 R9 2.59520 0.00042 0.00000 0.01697 0.01677 2.61196 R10 2.05963 -0.00001 0.00000 -0.00067 -0.00067 2.05896 R11 2.56342 0.00050 0.00000 0.00752 0.00754 2.57096 R12 2.56104 0.00060 0.00000 0.00947 0.00950 2.57054 R13 2.05933 -0.00001 0.00000 -0.00033 -0.00033 2.05901 R14 2.73365 -0.00042 0.00000 -0.00698 -0.00694 2.72671 R15 2.05899 0.00000 0.00000 -0.00005 -0.00005 2.05894 R16 2.05863 0.00000 0.00000 -0.00005 -0.00005 2.05859 R17 2.04642 0.00011 0.00000 -0.00407 -0.00407 2.04235 R18 2.04625 -0.00018 0.00000 -0.00356 -0.00356 2.04269 R19 2.05337 0.00002 0.00000 -0.00694 -0.00694 2.04643 R20 2.05882 -0.00023 0.00000 0.00278 0.00278 2.06161 A1 2.22775 0.00043 0.00000 0.02013 0.02209 2.24985 A2 1.87814 -0.00041 0.00000 0.13875 0.13941 2.01755 A3 1.87262 -0.00025 0.00000 0.00165 0.00011 1.87273 A4 2.00477 -0.00020 0.00000 -0.16031 -0.15961 1.84516 A5 1.97294 -0.00047 0.00000 -0.00950 -0.01127 1.96167 A6 1.27848 0.00118 0.00000 0.00510 0.00396 1.28245 A7 2.06502 0.00003 0.00000 0.00332 0.00339 2.06841 A8 2.07991 -0.00014 0.00000 -0.01447 -0.01546 2.06445 A9 2.12119 0.00011 0.00000 0.01480 0.01549 2.13668 A10 2.05723 0.00004 0.00000 -0.00415 -0.00405 2.05318 A11 2.09649 0.00016 0.00000 0.00804 0.00744 2.10394 A12 2.11708 -0.00022 0.00000 -0.00621 -0.00587 2.11121 A13 2.04771 0.00001 0.00000 0.00214 0.00223 2.04994 A14 2.11702 -0.00001 0.00000 -0.00161 -0.00179 2.11523 A15 2.11831 0.00001 0.00000 -0.00049 -0.00040 2.11791 A16 2.11818 -0.00002 0.00000 0.00074 0.00057 2.11875 A17 2.04501 0.00000 0.00000 0.00231 0.00234 2.04736 A18 2.11982 0.00002 0.00000 -0.00279 -0.00275 2.11707 A19 2.10456 -0.00002 0.00000 0.00210 0.00201 2.10657 A20 2.12189 0.00004 0.00000 -0.00183 -0.00179 2.12009 A21 2.05672 -0.00002 0.00000 -0.00028 -0.00023 2.05649 A22 2.10360 -0.00002 0.00000 0.00067 0.00057 2.10416 A23 2.12195 0.00004 0.00000 -0.00083 -0.00078 2.12117 A24 2.05762 -0.00002 0.00000 0.00017 0.00022 2.05785 A25 1.56021 -0.00008 0.00000 -0.04311 -0.04368 1.51653 A26 2.02559 0.00000 0.00000 0.00937 0.00985 2.03544 A27 1.39354 -0.00010 0.00000 0.00568 0.00454 1.39808 A28 2.11452 0.00019 0.00000 0.02753 0.02743 2.14196 A29 2.18329 -0.00038 0.00000 -0.06404 -0.06399 2.11930 A30 1.94992 0.00020 0.00000 0.04005 0.04012 1.99004 A31 1.65784 -0.00078 0.00000 -0.04052 -0.04214 1.61570 A32 1.92063 0.00086 0.00000 0.04735 0.04806 1.96869 A33 1.54450 -0.00039 0.00000 -0.02899 -0.03116 1.51334 A34 2.09723 0.00018 0.00000 0.04852 0.04881 2.14604 A35 2.14816 -0.00015 0.00000 -0.05255 -0.05371 2.09445 A36 1.94418 0.00011 0.00000 0.00996 0.01071 1.95489 D1 -2.67554 0.00006 0.00000 -0.00475 -0.00588 -2.68143 D2 1.42946 -0.00012 0.00000 -0.01440 -0.01525 1.41421 D3 -0.47864 -0.00030 0.00000 -0.06140 -0.06209 -0.54074 D4 1.01457 0.00016 0.00000 -0.01632 -0.01556 0.99902 D5 -1.16361 -0.00002 0.00000 -0.02597 -0.02492 -1.18853 D6 -3.07172 -0.00020 0.00000 -0.07297 -0.07176 3.13971 D7 -0.87249 0.00019 0.00000 -0.03416 -0.03491 -0.90741 D8 -3.05068 0.00001 0.00000 -0.04381 -0.04428 -3.09495 D9 1.32441 -0.00017 0.00000 -0.09081 -0.09112 1.23328 D10 2.67957 0.00007 0.00000 0.20540 0.20631 2.88587 D11 -1.42787 0.00019 0.00000 0.25644 0.25694 -1.17093 D12 0.53145 0.00027 0.00000 0.26172 0.26142 0.79287 D13 -1.05820 -0.00010 0.00000 0.22849 0.22863 -0.82957 D14 1.11754 0.00002 0.00000 0.27953 0.27927 1.39681 D15 3.07686 0.00010 0.00000 0.28481 0.28375 -2.92257 D16 0.86929 0.00016 0.00000 0.05563 0.05641 0.92570 D17 3.04504 0.00028 0.00000 0.10667 0.10704 -3.13110 D18 -1.27882 0.00036 0.00000 0.11195 0.11152 -1.16730 D19 0.00358 0.00016 0.00000 -0.00355 -0.00338 0.00020 D20 -2.97176 0.00030 0.00000 0.01252 0.01300 -2.95877 D21 2.95086 0.00016 0.00000 0.01871 0.01859 2.96945 D22 -0.02449 0.00030 0.00000 0.03478 0.03497 0.01048 D23 3.12762 -0.00005 0.00000 0.02055 0.02046 -3.13511 D24 -0.03241 -0.00010 0.00000 0.02325 0.02307 -0.00934 D25 0.18516 -0.00002 0.00000 0.00118 0.00120 0.18636 D26 -2.97487 -0.00007 0.00000 0.00388 0.00381 -2.97106 D27 -0.82099 0.00078 0.00000 -0.06039 -0.06011 -0.88110 D28 -2.85702 0.00020 0.00000 -0.10894 -0.10858 -2.96560 D29 0.77515 -0.00020 0.00000 -0.12707 -0.12590 0.64925 D30 2.11981 0.00077 0.00000 -0.03885 -0.03881 2.08100 D31 0.08378 0.00018 0.00000 -0.08740 -0.08728 -0.00350 D32 -2.56723 -0.00021 0.00000 -0.10554 -0.10460 -2.67183 D33 0.02662 -0.00012 0.00000 -0.01782 -0.01787 0.00875 D34 -3.13479 -0.00001 0.00000 -0.00365 -0.00359 -3.13838 D35 2.99990 -0.00023 0.00000 -0.03265 -0.03299 2.96691 D36 -0.16151 -0.00012 0.00000 -0.01848 -0.01870 -0.18021 D37 0.74546 -0.00006 0.00000 0.00792 0.00816 0.75362 D38 2.84788 -0.00004 0.00000 -0.00118 -0.00156 2.84632 D39 -0.60049 0.00006 0.00000 0.02110 0.02043 -0.58007 D40 -2.22408 0.00007 0.00000 0.02428 0.02486 -2.19923 D41 -0.12166 0.00008 0.00000 0.01518 0.01513 -0.10653 D42 2.71315 0.00018 0.00000 0.03746 0.03712 2.75027 D43 0.03155 -0.00001 0.00000 -0.02187 -0.02181 0.00974 D44 -3.11579 0.00002 0.00000 -0.01947 -0.01940 -3.13519 D45 -3.12922 -0.00006 0.00000 -0.01903 -0.01907 3.13489 D46 0.00662 -0.00003 0.00000 -0.01664 -0.01666 -0.01004 D47 -0.02890 0.00001 0.00000 0.02014 0.02010 -0.00880 D48 3.11845 0.00007 0.00000 0.02291 0.02294 3.14139 D49 3.13336 -0.00010 0.00000 0.00530 0.00518 3.13854 D50 -0.00248 -0.00004 0.00000 0.00807 0.00803 0.00555 D51 -0.00053 0.00005 0.00000 -0.00015 -0.00006 -0.00059 D52 -3.13658 0.00003 0.00000 -0.00246 -0.00239 -3.13896 D53 3.13552 0.00000 0.00000 -0.00282 -0.00281 3.13271 D54 -0.00053 -0.00002 0.00000 -0.00513 -0.00514 -0.00567 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.507603 0.001800 NO RMS Displacement 0.091949 0.001200 NO Predicted change in Energy=-1.072507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.486187 -0.206476 0.745209 2 8 0 0.898297 -0.020738 0.466622 3 8 0 -1.138860 -0.313356 2.008033 4 6 0 -2.812224 0.402483 -0.416745 5 6 0 -2.830401 -1.060486 -0.462269 6 1 0 -3.936419 2.180525 0.142661 7 6 0 -3.965767 1.091548 0.122693 8 6 0 -4.014714 -1.735905 0.040589 9 6 0 -5.075600 -1.037624 0.527687 10 6 0 -5.051646 0.404482 0.569621 11 1 0 -4.021182 -2.824946 0.006966 12 1 0 -5.964259 -1.542736 0.904854 13 1 0 -5.924817 0.917441 0.971051 14 6 0 -1.681917 -1.768275 -0.763059 15 1 0 -1.573599 -2.822845 -0.552819 16 1 0 -0.942485 -1.377958 -1.448142 17 6 0 -1.625017 1.051044 -0.693718 18 1 0 -1.480894 2.111705 -0.529561 19 1 0 -0.957967 0.662319 -1.464509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424396 0.000000 3 O 1.425528 2.571300 0.000000 4 C 2.670472 3.837632 3.031851 0.000000 5 C 2.771764 3.980842 3.085759 1.463790 0.000000 6 H 4.238507 5.322122 4.186333 2.176737 3.477552 7 C 3.765617 5.001459 3.676910 1.447918 2.502496 8 C 3.909750 5.221204 3.763644 2.495563 1.453152 9 C 4.669137 6.060135 4.267776 2.844070 2.453865 10 C 4.609503 5.966007 4.230155 2.447025 2.853920 11 H 4.460670 5.681209 4.315105 3.472378 2.179784 12 H 5.640953 7.042954 5.100280 3.932661 3.452920 13 H 5.558137 6.905759 5.049314 3.446649 3.942335 14 C 2.478681 3.350150 3.176579 2.471784 1.382192 15 H 3.116525 3.873155 3.611717 3.457665 2.166486 16 H 2.528115 2.982758 3.621752 2.780229 2.153360 17 C 2.224590 2.976948 3.065517 1.380871 2.442351 18 H 2.826384 3.346676 3.526654 2.169472 3.447970 19 H 2.420792 2.764335 3.611539 2.145599 2.734694 6 7 8 9 10 6 H 0.000000 7 C 1.089556 0.000000 8 C 3.918542 2.829068 0.000000 9 C 3.435471 2.434978 1.360273 0.000000 10 C 2.140176 1.360491 2.436465 1.442914 0.000000 11 H 5.008027 3.918595 1.089579 2.139502 3.436225 12 H 4.307638 3.397822 2.141261 1.089545 2.176442 13 H 2.497065 2.141938 3.399190 2.177158 1.089357 14 C 4.636392 3.765517 2.467557 3.703642 4.225160 15 H 5.576767 4.636945 2.737264 4.076583 4.875687 16 H 4.914987 4.207876 3.432642 4.593731 4.912602 17 C 2.705150 2.479371 3.743920 4.214367 3.708888 18 H 2.546806 2.764191 4.642135 4.894687 4.107686 19 H 3.709329 3.427873 4.166593 4.879913 4.578468 11 12 13 14 15 11 H 0.000000 12 H 2.495158 0.000000 13 H 4.307985 2.461383 0.000000 14 C 2.679860 4.601223 5.312476 0.000000 15 H 2.510783 4.800145 5.936751 1.080764 0.000000 16 H 3.699930 5.548149 5.995413 1.080946 1.813175 17 C 4.610408 5.302089 4.612762 2.820746 3.876792 18 H 5.577763 5.959283 4.840098 3.892194 4.935476 19 H 4.869244 5.961469 5.537746 2.631335 3.654661 16 17 18 19 16 H 0.000000 17 C 2.633450 0.000000 18 H 3.648482 1.082922 0.000000 19 H 2.040402 1.090955 1.802304 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.778696 0.015035 0.370430 2 8 0 3.151012 0.091372 -0.003503 3 8 0 1.201334 0.067752 1.672737 4 6 0 -0.579636 0.646550 -0.711640 5 6 0 -0.678381 -0.810462 -0.611407 6 1 0 -1.570600 2.533036 -0.267403 7 6 0 -1.658998 1.450753 -0.178065 8 6 0 -1.863243 -1.363811 0.022280 9 6 0 -2.853036 -0.560907 0.497671 10 6 0 -2.749866 0.874690 0.395602 11 1 0 -1.929693 -2.448809 0.096756 12 1 0 -3.742027 -0.974449 0.972840 13 1 0 -3.567775 1.474199 0.793489 14 6 0 0.409834 -1.610214 -0.905752 15 1 0 0.474834 -2.644474 -0.598941 16 1 0 1.124783 -1.331305 -1.667003 17 6 0 0.620777 1.194581 -1.118427 18 1 0 0.831055 2.255706 -1.068255 19 1 0 1.216817 0.695458 -1.883800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0133786 0.7238328 0.6727851 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 339.3703673673 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999600 -0.025716 0.011577 0.001900 Ang= -3.24 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) = 0.672486677541E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000911138 -0.004949628 0.000545523 2 8 0.000578632 -0.000688242 0.000120642 3 8 0.002463107 0.001334915 0.002101334 4 6 -0.003230777 -0.005128668 -0.002826325 5 6 0.004371432 -0.003300902 0.001149575 6 1 0.000130064 0.000021640 0.000393456 7 6 -0.004259251 -0.000927302 0.001160997 8 6 -0.004801458 0.001529216 0.002397984 9 6 0.003145598 -0.003643092 -0.001300067 10 6 0.002612868 0.002989959 -0.001211615 11 1 -0.000118986 -0.000033689 0.000030473 12 1 0.000010447 -0.000193851 -0.000336039 13 1 0.000065416 0.000203464 -0.000133597 14 6 -0.004879901 0.013175295 0.003188319 15 1 -0.000838138 0.001104176 -0.000184883 16 1 0.002982910 -0.003053020 -0.001219384 17 6 0.001421112 -0.001668189 -0.003572187 18 1 -0.000715057 -0.000434565 0.002249104 19 1 0.001973120 0.003662483 -0.002553310 ------------------------------------------------------------------- Cartesian Forces: Max 0.013175295 RMS 0.002917381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006017689 RMS 0.001548828 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04380 0.00237 0.00616 0.00764 0.01135 Eigenvalues --- 0.01232 0.01577 0.01706 0.01813 0.02319 Eigenvalues --- 0.02460 0.02651 0.02681 0.02740 0.02975 Eigenvalues --- 0.03107 0.03407 0.04032 0.04408 0.04785 Eigenvalues --- 0.04953 0.05105 0.06199 0.09400 0.10344 Eigenvalues --- 0.10910 0.11151 0.11273 0.11395 0.14807 Eigenvalues --- 0.15184 0.15714 0.25125 0.25313 0.25965 Eigenvalues --- 0.26287 0.26442 0.26552 0.27633 0.28121 Eigenvalues --- 0.31645 0.35650 0.37334 0.47405 0.49555 Eigenvalues --- 0.51432 0.52066 0.53281 0.53765 0.71667 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.76398 -0.25305 -0.24777 -0.21105 0.18340 D39 D40 D41 A6 D37 1 0.16625 0.12995 0.12281 -0.12079 0.11280 RFO step: Lambda0=2.278121522D-04 Lambda=-3.49373262D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05754035 RMS(Int)= 0.00222565 Iteration 2 RMS(Cart)= 0.00228834 RMS(Int)= 0.00029803 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00029803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029803 Iteration 1 RMS(Cart)= 0.00003907 RMS(Int)= 0.00000992 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69172 0.00045 0.00000 0.00323 0.00323 2.69495 R2 2.69386 0.00063 0.00000 -0.00014 -0.00014 2.69372 R3 4.68403 -0.00251 0.00000 0.00000 0.00000 4.68403 R4 4.20387 0.00388 0.00000 0.01196 0.01195 4.21581 R5 2.76616 -0.00411 0.00000 -0.01499 -0.01531 2.75086 R6 2.73617 0.00157 0.00000 0.00596 0.00594 2.74211 R7 2.60947 0.00394 0.00000 0.01217 0.01191 2.62138 R8 2.74606 0.00190 0.00000 0.00611 0.00612 2.75218 R9 2.61196 -0.00602 0.00000 -0.01411 -0.01415 2.59782 R10 2.05896 0.00003 0.00000 0.00041 0.00041 2.05937 R11 2.57096 -0.00322 0.00000 -0.00630 -0.00630 2.56465 R12 2.57054 -0.00419 0.00000 -0.00821 -0.00820 2.56235 R13 2.05901 0.00003 0.00000 0.00027 0.00027 2.05928 R14 2.72671 0.00176 0.00000 0.00515 0.00517 2.73188 R15 2.05894 -0.00003 0.00000 0.00008 0.00008 2.05902 R16 2.05859 -0.00001 0.00000 0.00009 0.00009 2.05867 R17 2.04235 -0.00120 0.00000 0.00261 0.00261 2.04496 R18 2.04269 0.00171 0.00000 0.00368 0.00368 2.04637 R19 2.04643 -0.00018 0.00000 0.00357 0.00357 2.05000 R20 2.06161 0.00171 0.00000 0.00007 0.00007 2.06167 A1 2.24985 -0.00219 0.00000 -0.02193 -0.02136 2.22848 A2 2.01755 0.00097 0.00000 -0.06585 -0.06570 1.95185 A3 1.87273 0.00102 0.00000 -0.00124 -0.00184 1.87089 A4 1.84516 0.00177 0.00000 0.08527 0.08529 1.93045 A5 1.96167 0.00159 0.00000 0.01698 0.01665 1.97832 A6 1.28245 -0.00357 0.00000 -0.00676 -0.00719 1.27526 A7 2.06841 -0.00008 0.00000 -0.00169 -0.00164 2.06677 A8 2.06445 -0.00137 0.00000 0.00863 0.00819 2.07265 A9 2.13668 0.00141 0.00000 -0.00886 -0.00856 2.12813 A10 2.05318 0.00031 0.00000 0.00342 0.00344 2.05662 A11 2.10394 -0.00170 0.00000 -0.00922 -0.00941 2.09452 A12 2.11121 0.00144 0.00000 0.00791 0.00799 2.11919 A13 2.04994 0.00013 0.00000 -0.00106 -0.00102 2.04891 A14 2.11523 -0.00018 0.00000 0.00041 0.00034 2.11557 A15 2.11791 0.00005 0.00000 0.00064 0.00068 2.11859 A16 2.11875 -0.00011 0.00000 -0.00105 -0.00109 2.11765 A17 2.04736 0.00018 0.00000 -0.00120 -0.00120 2.04616 A18 2.11707 -0.00007 0.00000 0.00221 0.00222 2.11929 A19 2.10657 -0.00005 0.00000 -0.00126 -0.00128 2.10529 A20 2.12009 -0.00023 0.00000 0.00091 0.00093 2.12102 A21 2.05649 0.00028 0.00000 0.00036 0.00037 2.05686 A22 2.10416 0.00010 0.00000 -0.00003 -0.00008 2.10408 A23 2.12117 -0.00029 0.00000 0.00008 0.00010 2.12127 A24 2.05785 0.00019 0.00000 -0.00005 -0.00003 2.05782 A25 1.51653 0.00464 0.00000 0.03609 0.03570 1.55223 A26 2.03544 -0.00214 0.00000 -0.01238 -0.01210 2.02333 A27 1.39808 -0.00015 0.00000 0.00748 0.00656 1.40463 A28 2.14196 -0.00265 0.00000 -0.02420 -0.02422 2.11774 A29 2.11930 0.00325 0.00000 0.05154 0.05138 2.17068 A30 1.99004 -0.00102 0.00000 -0.03186 -0.03177 1.95827 A31 1.61570 0.00146 0.00000 0.03295 0.03206 1.64777 A32 1.96869 -0.00147 0.00000 -0.03880 -0.03839 1.93030 A33 1.51334 0.00109 0.00000 0.03350 0.03235 1.54569 A34 2.14604 -0.00046 0.00000 -0.02927 -0.02907 2.11697 A35 2.09445 0.00096 0.00000 0.03533 0.03436 2.12881 A36 1.95489 -0.00088 0.00000 -0.01376 -0.01322 1.94167 D1 -2.68143 -0.00075 0.00000 0.01253 0.01198 -2.66945 D2 1.41421 0.00026 0.00000 0.02328 0.02300 1.43721 D3 -0.54074 0.00150 0.00000 0.05558 0.05547 -0.48526 D4 0.99902 -0.00071 0.00000 0.01996 0.01996 1.01898 D5 -1.18853 0.00030 0.00000 0.03071 0.03098 -1.15755 D6 3.13971 0.00154 0.00000 0.06301 0.06346 -3.08002 D7 -0.90741 -0.00132 0.00000 0.02167 0.02125 -0.88616 D8 -3.09495 -0.00031 0.00000 0.03242 0.03227 -3.06268 D9 1.23328 0.00093 0.00000 0.06472 0.06475 1.29803 D10 2.88587 -0.00079 0.00000 -0.10892 -0.10840 2.77748 D11 -1.17093 -0.00106 0.00000 -0.13870 -0.13846 -1.30938 D12 0.79287 -0.00171 0.00000 -0.14361 -0.14397 0.64890 D13 -0.82957 -0.00115 0.00000 -0.12550 -0.12527 -0.95484 D14 1.39681 -0.00142 0.00000 -0.15528 -0.15532 1.24149 D15 -2.92257 -0.00208 0.00000 -0.16019 -0.16084 -3.08341 D16 0.92570 -0.00085 0.00000 -0.03759 -0.03708 0.88861 D17 -3.13110 -0.00112 0.00000 -0.06736 -0.06714 3.08494 D18 -1.16730 -0.00178 0.00000 -0.07228 -0.07266 -1.23996 D19 0.00020 0.00038 0.00000 0.00547 0.00555 0.00575 D20 -2.95877 -0.00009 0.00000 -0.00826 -0.00798 -2.96674 D21 2.96945 0.00031 0.00000 -0.00744 -0.00748 2.96196 D22 0.01048 -0.00016 0.00000 -0.02117 -0.02102 -0.01053 D23 -3.13511 -0.00040 0.00000 -0.01534 -0.01539 3.13268 D24 -0.00934 -0.00049 0.00000 -0.01591 -0.01599 -0.02533 D25 0.18636 -0.00003 0.00000 -0.00372 -0.00369 0.18267 D26 -2.97106 -0.00012 0.00000 -0.00429 -0.00429 -2.97534 D27 -0.88110 -0.00010 0.00000 0.03690 0.03702 -0.84409 D28 -2.96560 0.00082 0.00000 0.07276 0.07294 -2.89266 D29 0.64925 0.00202 0.00000 0.09533 0.09592 0.74517 D30 2.08100 -0.00034 0.00000 0.02429 0.02430 2.10531 D31 -0.00350 0.00058 0.00000 0.06015 0.06023 0.05673 D32 -2.67183 0.00178 0.00000 0.08272 0.08321 -2.58862 D33 0.00875 -0.00005 0.00000 0.00769 0.00766 0.01640 D34 -3.13838 -0.00017 0.00000 -0.00061 -0.00060 -3.13897 D35 2.96691 0.00008 0.00000 0.01959 0.01947 2.98637 D36 -0.18021 -0.00004 0.00000 0.01129 0.01121 -0.16900 D37 0.75362 0.00131 0.00000 -0.00671 -0.00644 0.74718 D38 2.84632 0.00117 0.00000 -0.00371 -0.00392 2.84240 D39 -0.58007 -0.00083 0.00000 -0.02828 -0.02878 -0.60885 D40 -2.19923 0.00095 0.00000 -0.02034 -0.01990 -2.21912 D41 -0.10653 0.00081 0.00000 -0.01734 -0.01738 -0.12391 D42 2.75027 -0.00118 0.00000 -0.04191 -0.04224 2.70804 D43 0.00974 0.00025 0.00000 0.01318 0.01321 0.02294 D44 -3.13519 0.00025 0.00000 0.01131 0.01134 -3.12385 D45 3.13489 0.00016 0.00000 0.01258 0.01257 -3.13573 D46 -0.01004 0.00015 0.00000 0.01071 0.01070 0.00066 D47 -0.00880 -0.00020 0.00000 -0.01095 -0.01097 -0.01977 D48 3.14139 -0.00021 0.00000 -0.01335 -0.01334 3.12805 D49 3.13854 -0.00008 0.00000 -0.00231 -0.00236 3.13618 D50 0.00555 -0.00009 0.00000 -0.00471 -0.00473 0.00082 D51 -0.00059 0.00010 0.00000 0.00044 0.00048 -0.00011 D52 -3.13896 0.00011 0.00000 0.00225 0.00228 -3.13668 D53 3.13271 0.00011 0.00000 0.00276 0.00276 3.13547 D54 -0.00567 0.00012 0.00000 0.00457 0.00457 -0.00110 Item Value Threshold Converged? Maximum Force 0.005966 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.333347 0.001800 NO RMS Displacement 0.057241 0.001200 NO Predicted change in Energy=-1.976151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.434788 -0.209867 0.736533 2 8 0 0.931832 -0.096115 0.345145 3 8 0 -0.962460 -0.239607 2.060390 4 6 0 -2.822540 0.392486 -0.409315 5 6 0 -2.839891 -1.062671 -0.444713 6 1 0 -3.950911 2.173289 0.141938 7 6 0 -3.985157 1.084381 0.115271 8 6 0 -4.032460 -1.740638 0.044379 9 6 0 -5.102383 -1.043922 0.500899 10 6 0 -5.079105 0.401076 0.537462 11 1 0 -4.033972 -2.829983 0.015742 12 1 0 -6.000957 -1.547658 0.855884 13 1 0 -5.961078 0.915744 0.916989 14 6 0 -1.690227 -1.757005 -0.737949 15 1 0 -1.595073 -2.810386 -0.509099 16 1 0 -0.933365 -1.419761 -1.435146 17 6 0 -1.628837 1.051971 -0.663103 18 1 0 -1.505299 2.103877 -0.428472 19 1 0 -0.958988 0.744989 -1.467667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426105 0.000000 3 O 1.425454 2.559492 0.000000 4 C 2.716092 3.860473 3.155769 0.000000 5 C 2.811963 3.972908 3.236931 1.455691 0.000000 6 H 4.289067 5.388197 4.293409 2.179073 3.471306 7 C 3.829642 5.061935 3.830551 1.451063 2.497007 8 C 3.970589 5.238235 3.967656 2.493984 1.456389 9 C 4.747380 6.110184 4.496432 2.844194 2.452225 10 C 4.688556 6.034530 4.435826 2.447150 2.849790 11 H 4.509842 5.678182 4.508306 3.468796 2.182027 12 H 5.725920 7.101506 5.343059 3.932838 3.452405 13 H 5.642645 6.990212 5.256270 3.447216 3.938295 14 C 2.478681 3.287376 3.265401 2.451621 1.374705 15 H 3.108144 3.805555 3.689360 3.431475 2.146677 16 H 2.535471 2.898350 3.689497 2.811682 2.177915 17 C 2.230912 2.981894 3.087013 1.387176 2.446642 18 H 2.802970 3.373137 3.461362 2.159711 3.436339 19 H 2.458665 2.751171 3.662872 2.171911 2.802118 6 7 8 9 10 6 H 0.000000 7 C 1.089773 0.000000 8 C 3.915992 2.826303 0.000000 9 C 3.435868 2.434456 1.355935 0.000000 10 C 2.137757 1.357157 2.434242 1.445648 0.000000 11 H 5.005553 3.915933 1.089723 2.137029 3.435729 12 H 4.307883 3.396996 2.137934 1.089586 2.179166 13 H 2.494573 2.139031 3.396671 2.179627 1.089403 14 C 4.618669 3.750754 2.469485 3.699465 4.215268 15 H 5.550751 4.612108 2.718741 4.054838 4.852551 16 H 4.950029 4.241221 3.449108 4.611967 4.939007 17 C 2.701384 2.481766 3.751879 4.220568 3.710711 18 H 2.512210 2.735822 4.624978 4.869433 4.074880 19 H 3.685440 3.431993 4.232121 4.923736 4.595018 11 12 13 14 15 11 H 0.000000 12 H 2.493837 0.000000 13 H 4.307720 2.464482 0.000000 14 C 2.685605 4.600709 5.303072 0.000000 15 H 2.494809 4.782203 5.914369 1.082145 0.000000 16 H 3.702374 5.562883 6.022044 1.082893 1.797014 17 C 4.616826 5.308562 4.613411 2.810644 3.865574 18 H 5.561878 5.932471 4.803737 3.877677 4.915744 19 H 4.943324 6.006377 5.544064 2.706875 3.736863 16 17 18 19 16 H 0.000000 17 C 2.681267 0.000000 18 H 3.708979 1.084813 0.000000 19 H 2.165146 1.090990 1.795817 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.812852 0.024803 0.357447 2 8 0 3.154321 0.019647 -0.126504 3 8 0 1.373515 0.168910 1.705830 4 6 0 -0.614080 0.629130 -0.701771 5 6 0 -0.703621 -0.818011 -0.572155 6 1 0 -1.616474 2.518941 -0.286826 7 6 0 -1.704681 1.437183 -0.188718 8 6 0 -1.892233 -1.371760 0.061591 9 6 0 -2.894746 -0.571462 0.500967 10 6 0 -2.799708 0.865397 0.373288 11 1 0 -1.947969 -2.455970 0.155807 12 1 0 -3.790896 -0.983133 0.964259 13 1 0 -3.628764 1.466248 0.745366 14 6 0 0.389330 -1.602512 -0.854696 15 1 0 0.448775 -2.628243 -0.515020 16 1 0 1.113506 -1.385635 -1.630062 17 6 0 0.590414 1.190165 -1.100135 18 1 0 0.779656 2.252982 -0.993244 19 1 0 1.189788 0.760725 -1.904244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0245926 0.7029103 0.6542049 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9960189372 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.010087 -0.007758 -0.000708 Ang= 1.46 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) = 0.483093264677E-02 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003831547 -0.003863492 -0.003708447 2 8 -0.000006160 -0.000493903 -0.000406935 3 8 0.000462749 0.000673888 0.000187429 4 6 0.000887233 0.000425309 -0.000986500 5 6 -0.000065848 0.000498873 0.000289561 6 1 0.000058292 0.000014993 0.000081782 7 6 0.000284168 0.000191151 -0.000062536 8 6 0.000243276 -0.000249094 0.000237195 9 6 -0.000276665 0.000118904 0.000139376 10 6 -0.000253944 -0.000057565 0.000097885 11 1 0.000023799 -0.000013417 -0.000004059 12 1 -0.000071823 0.000015709 -0.000100096 13 1 -0.000044693 -0.000008790 -0.000058852 14 6 0.003449902 0.003574835 0.003134731 15 1 -0.000003357 -0.000114655 -0.000081541 16 1 0.000102420 -0.000150263 0.000374275 17 6 -0.000485019 -0.001048298 -0.000231011 18 1 -0.000656140 -0.000007441 0.000800642 19 1 0.000183358 0.000493256 0.000297102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863492 RMS 0.001219681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005510053 RMS 0.000596712 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04408 0.00474 0.00644 0.00797 0.01133 Eigenvalues --- 0.01232 0.01610 0.01713 0.01813 0.02325 Eigenvalues --- 0.02464 0.02653 0.02684 0.02740 0.02975 Eigenvalues --- 0.03111 0.03468 0.04102 0.04449 0.04816 Eigenvalues --- 0.04976 0.05159 0.06221 0.09560 0.10338 Eigenvalues --- 0.10910 0.11182 0.11272 0.11406 0.14816 Eigenvalues --- 0.15184 0.15707 0.25129 0.25327 0.25985 Eigenvalues --- 0.26289 0.26449 0.26559 0.27635 0.28121 Eigenvalues --- 0.31806 0.35892 0.37395 0.47663 0.49557 Eigenvalues --- 0.51433 0.52097 0.53283 0.53765 0.71823 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.76447 -0.25579 -0.24997 -0.20587 0.18362 D39 D40 D41 A6 D37 1 0.16816 0.12778 0.12467 -0.12040 0.11232 RFO step: Lambda0=1.306115894D-06 Lambda=-4.60610426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03326287 RMS(Int)= 0.00112567 Iteration 2 RMS(Cart)= 0.00112615 RMS(Int)= 0.00009856 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00009855 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69495 0.00007 0.00000 0.00135 0.00135 2.69629 R2 2.69372 -0.00001 0.00000 -0.00086 -0.00086 2.69286 R3 4.68403 -0.00551 0.00000 0.00000 0.00000 4.68403 R4 4.21581 -0.00056 0.00000 0.00073 0.00073 4.21654 R5 2.75086 -0.00035 0.00000 0.00035 0.00033 2.75118 R6 2.74211 0.00002 0.00000 0.00316 0.00316 2.74527 R7 2.62138 -0.00150 0.00000 -0.00765 -0.00762 2.61376 R8 2.75218 0.00019 0.00000 0.00304 0.00303 2.75520 R9 2.59782 0.00040 0.00000 -0.00046 -0.00050 2.59731 R10 2.05937 0.00002 0.00000 0.00025 0.00025 2.05963 R11 2.56465 0.00032 0.00000 -0.00003 -0.00002 2.56464 R12 2.56235 0.00039 0.00000 0.00031 0.00032 2.56266 R13 2.05928 0.00001 0.00000 0.00002 0.00002 2.05929 R14 2.73188 0.00006 0.00000 0.00076 0.00077 2.73265 R15 2.05902 0.00002 0.00000 -0.00004 -0.00004 2.05898 R16 2.05867 0.00001 0.00000 -0.00006 -0.00006 2.05861 R17 2.04496 0.00009 0.00000 0.00107 0.00107 2.04602 R18 2.04637 -0.00022 0.00000 -0.00108 -0.00108 2.04529 R19 2.05000 0.00009 0.00000 0.00339 0.00339 2.05339 R20 2.06167 -0.00025 0.00000 -0.00334 -0.00334 2.05833 A1 2.22848 0.00006 0.00000 0.00065 0.00092 2.22940 A2 1.95185 -0.00056 0.00000 -0.06987 -0.06973 1.88212 A3 1.87089 -0.00004 0.00000 0.00412 0.00431 1.87519 A4 1.93045 0.00040 0.00000 0.06964 0.07014 2.00059 A5 1.97832 -0.00024 0.00000 -0.01178 -0.01238 1.96594 A6 1.27526 0.00060 0.00000 0.00720 0.00707 1.28232 A7 2.06677 0.00012 0.00000 -0.00158 -0.00160 2.06517 A8 2.07265 -0.00028 0.00000 0.00697 0.00692 2.07956 A9 2.12813 0.00013 0.00000 -0.00687 -0.00683 2.12130 A10 2.05662 0.00005 0.00000 -0.00072 -0.00070 2.05592 A11 2.09452 -0.00010 0.00000 0.00602 0.00590 2.10043 A12 2.11919 0.00004 0.00000 -0.00575 -0.00565 2.11354 A13 2.04891 -0.00002 0.00000 -0.00136 -0.00135 2.04756 A14 2.11557 -0.00001 0.00000 0.00194 0.00192 2.11748 A15 2.11859 0.00003 0.00000 -0.00062 -0.00061 2.11797 A16 2.11765 -0.00005 0.00000 0.00142 0.00137 2.11903 A17 2.04616 0.00000 0.00000 -0.00131 -0.00130 2.04486 A18 2.11929 0.00005 0.00000 -0.00019 -0.00018 2.11911 A19 2.10529 -0.00006 0.00000 -0.00069 -0.00070 2.10459 A20 2.12102 0.00006 0.00000 0.00075 0.00076 2.12177 A21 2.05686 0.00001 0.00000 -0.00006 -0.00005 2.05681 A22 2.10408 -0.00006 0.00000 -0.00076 -0.00077 2.10332 A23 2.12127 0.00005 0.00000 0.00074 0.00075 2.12202 A24 2.05782 0.00001 0.00000 0.00002 0.00002 2.05784 A25 1.55223 0.00026 0.00000 0.00356 0.00353 1.55576 A26 2.02333 -0.00019 0.00000 0.01014 0.01014 2.03347 A27 1.40463 -0.00009 0.00000 -0.02132 -0.02126 1.38337 A28 2.11774 -0.00002 0.00000 -0.00004 -0.00005 2.11769 A29 2.17068 0.00009 0.00000 0.00456 0.00445 2.17513 A30 1.95827 -0.00006 0.00000 -0.00212 -0.00205 1.95622 A31 1.64777 -0.00023 0.00000 0.00758 0.00747 1.65524 A32 1.93030 0.00045 0.00000 -0.00311 -0.00306 1.92725 A33 1.54569 -0.00034 0.00000 -0.01224 -0.01223 1.53346 A34 2.11697 -0.00032 0.00000 -0.01724 -0.01724 2.09973 A35 2.12881 0.00026 0.00000 0.01388 0.01392 2.14273 A36 1.94167 0.00015 0.00000 0.00815 0.00811 1.94978 D1 -2.66945 -0.00006 0.00000 -0.00581 -0.00577 -2.67522 D2 1.43721 -0.00012 0.00000 -0.01101 -0.01106 1.42615 D3 -0.48526 -0.00001 0.00000 0.00108 0.00111 -0.48415 D4 1.01898 0.00007 0.00000 -0.00711 -0.00686 1.01212 D5 -1.15755 0.00000 0.00000 -0.01231 -0.01215 -1.16970 D6 -3.08002 0.00011 0.00000 -0.00022 0.00002 -3.07999 D7 -0.88616 0.00023 0.00000 0.01692 0.01682 -0.86933 D8 -3.06268 0.00016 0.00000 0.01172 0.01153 -3.05115 D9 1.29803 0.00027 0.00000 0.02381 0.02371 1.32174 D10 2.77748 -0.00016 0.00000 -0.09076 -0.09073 2.68674 D11 -1.30938 -0.00048 0.00000 -0.10743 -0.10744 -1.41683 D12 0.64890 -0.00040 0.00000 -0.10390 -0.10388 0.54502 D13 -0.95484 -0.00041 0.00000 -0.09874 -0.09867 -1.05351 D14 1.24149 -0.00072 0.00000 -0.11542 -0.11538 1.12611 D15 -3.08341 -0.00065 0.00000 -0.11189 -0.11182 3.08796 D16 0.88861 0.00029 0.00000 -0.01676 -0.01677 0.87184 D17 3.08494 -0.00002 0.00000 -0.03343 -0.03348 3.05146 D18 -1.23996 0.00006 0.00000 -0.02990 -0.02992 -1.26988 D19 0.00575 0.00021 0.00000 0.00065 0.00065 0.00640 D20 -2.96674 0.00028 0.00000 0.00413 0.00412 -2.96262 D21 2.96196 0.00007 0.00000 -0.00877 -0.00881 2.95315 D22 -0.01053 0.00014 0.00000 -0.00530 -0.00534 -0.01587 D23 3.13268 -0.00016 0.00000 -0.00756 -0.00755 3.12513 D24 -0.02533 -0.00027 0.00000 -0.01054 -0.01054 -0.03587 D25 0.18267 0.00003 0.00000 0.00061 0.00060 0.18327 D26 -2.97534 -0.00008 0.00000 -0.00237 -0.00239 -2.97773 D27 -0.84409 0.00077 0.00000 0.01754 0.01756 -0.82653 D28 -2.89266 0.00050 0.00000 0.02281 0.02285 -2.86981 D29 0.74517 0.00024 0.00000 0.00904 0.00904 0.75421 D30 2.10531 0.00062 0.00000 0.00843 0.00842 2.11373 D31 0.05673 0.00035 0.00000 0.01370 0.01372 0.07045 D32 -2.58862 0.00009 0.00000 -0.00007 -0.00010 -2.58872 D33 0.01640 -0.00002 0.00000 0.01025 0.01025 0.02665 D34 -3.13897 -0.00004 0.00000 0.00330 0.00330 -3.13567 D35 2.98637 -0.00011 0.00000 0.00794 0.00793 2.99431 D36 -0.16900 -0.00013 0.00000 0.00099 0.00099 -0.16801 D37 0.74718 0.00019 0.00000 -0.00852 -0.00853 0.73865 D38 2.84240 0.00013 0.00000 0.00627 0.00626 2.84866 D39 -0.60885 0.00013 0.00000 0.01581 0.01581 -0.59303 D40 -2.21912 0.00026 0.00000 -0.00548 -0.00549 -2.22461 D41 -0.12391 0.00020 0.00000 0.00931 0.00931 -0.11460 D42 2.70804 0.00020 0.00000 0.01886 0.01886 2.72690 D43 0.02294 0.00012 0.00000 0.00978 0.00977 0.03272 D44 -3.12385 0.00015 0.00000 0.00998 0.00999 -3.11387 D45 -3.13573 0.00001 0.00000 0.00667 0.00666 -3.12907 D46 0.00066 0.00004 0.00000 0.00687 0.00687 0.00753 D47 -0.01977 -0.00013 0.00000 -0.01154 -0.01154 -0.03131 D48 3.12805 -0.00009 0.00000 -0.01236 -0.01236 3.11569 D49 3.13618 -0.00010 0.00000 -0.00429 -0.00429 3.13189 D50 0.00082 -0.00007 0.00000 -0.00511 -0.00511 -0.00429 D51 -0.00011 0.00008 0.00000 0.00141 0.00142 0.00131 D52 -3.13668 0.00005 0.00000 0.00121 0.00121 -3.13547 D53 3.13547 0.00004 0.00000 0.00221 0.00221 3.13769 D54 -0.00110 0.00002 0.00000 0.00201 0.00201 0.00090 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.162239 0.001800 NO RMS Displacement 0.033253 0.001200 NO Predicted change in Energy=-2.492841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.425627 -0.211446 0.731478 2 8 0 0.923830 -0.178996 0.269180 3 8 0 -0.887759 -0.153754 2.078225 4 6 0 -2.823437 0.392399 -0.407936 5 6 0 -2.839194 -1.062950 -0.443298 6 1 0 -3.954238 2.170641 0.149475 7 6 0 -3.989907 1.081833 0.115965 8 6 0 -4.033802 -1.741986 0.044106 9 6 0 -5.110486 -1.046979 0.487649 10 6 0 -5.088577 0.398414 0.525490 11 1 0 -4.032267 -2.831408 0.018214 12 1 0 -6.013475 -1.551435 0.830119 13 1 0 -5.975165 0.912245 0.895173 14 6 0 -1.691529 -1.763063 -0.729288 15 1 0 -1.604758 -2.818409 -0.503517 16 1 0 -0.920555 -1.428072 -1.411049 17 6 0 -1.635505 1.059313 -0.646948 18 1 0 -1.533076 2.108485 -0.383402 19 1 0 -0.950132 0.775371 -1.444473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426817 0.000000 3 O 1.424999 2.560300 0.000000 4 C 2.722569 3.850582 3.197831 0.000000 5 C 2.816108 3.930567 3.315542 1.455864 0.000000 6 H 4.296994 5.415779 4.304204 2.179807 3.471428 7 C 3.841290 5.075231 3.873042 1.452736 2.497400 8 C 3.979191 5.203049 4.069117 2.494980 1.457992 9 C 4.765025 6.100335 4.599913 2.846836 2.454726 10 C 4.707171 6.045505 4.512510 2.449935 2.851992 11 H 4.514509 5.626826 4.615345 3.469266 2.182627 12 H 5.747116 7.093973 5.457495 3.935431 3.454890 13 H 5.664525 7.012760 5.330821 3.449887 3.940458 14 C 2.478681 3.216568 3.334375 2.455707 1.374439 15 H 3.116379 3.735950 3.778871 3.435637 2.146880 16 H 2.513077 2.790182 3.714834 2.818033 2.179686 17 C 2.231298 2.987121 3.075260 1.383143 2.448335 18 H 2.802050 3.419769 3.404962 2.147227 3.430384 19 H 2.446156 2.712777 3.643702 2.174936 2.819633 6 7 8 9 10 6 H 0.000000 7 C 1.089907 0.000000 8 C 3.914854 2.825074 0.000000 9 C 3.435746 2.434273 1.356102 0.000000 10 C 2.137499 1.357147 2.434254 1.446054 0.000000 11 H 5.004379 3.914691 1.089731 2.137080 3.435822 12 H 4.307852 3.396902 2.138512 1.089565 2.179483 13 H 2.494749 2.139433 3.396785 2.179978 1.089369 14 C 4.622347 3.753721 2.466744 3.699050 4.217390 15 H 5.553113 4.613521 2.712716 4.050987 4.852195 16 H 4.958750 4.248801 3.450844 4.615821 4.945568 17 C 2.691813 2.475026 3.751888 4.218918 3.706091 18 H 2.479888 2.709132 4.611131 4.849077 4.048706 19 H 3.675880 3.430614 4.249938 4.935848 4.598867 11 12 13 14 15 11 H 0.000000 12 H 2.494535 0.000000 13 H 4.307998 2.464837 0.000000 14 C 2.679398 4.599538 5.305250 0.000000 15 H 2.482976 4.777090 5.913929 1.082709 0.000000 16 H 3.700662 5.565599 6.028666 1.082320 1.795769 17 C 4.617859 5.307011 4.607864 2.824132 3.880496 18 H 5.550658 5.911144 4.774714 3.890196 4.928880 19 H 4.964662 6.018741 5.544693 2.739490 3.772160 16 17 18 19 16 H 0.000000 17 C 2.698535 0.000000 18 H 3.733427 1.086605 0.000000 19 H 2.203895 1.089222 1.800802 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.816821 0.043596 0.356147 2 8 0 3.132924 -0.060147 -0.185071 3 8 0 1.447606 0.314874 1.705484 4 6 0 -0.622622 0.605154 -0.714437 5 6 0 -0.703692 -0.837782 -0.538646 6 1 0 -1.636056 2.500949 -0.353224 7 6 0 -1.720979 1.421681 -0.227261 8 6 0 -1.891771 -1.377815 0.111409 9 6 0 -2.905689 -0.571815 0.513090 10 6 0 -2.818756 0.861306 0.340818 11 1 0 -1.939129 -2.458560 0.242784 12 1 0 -3.805077 -0.974964 0.977552 13 1 0 -3.655898 1.467828 0.684404 14 6 0 0.391174 -1.630305 -0.788165 15 1 0 0.446888 -2.646302 -0.418160 16 1 0 1.129205 -1.435673 -1.555528 17 6 0 0.574688 1.168609 -1.116992 18 1 0 0.739642 2.237668 -1.013968 19 1 0 1.192933 0.739498 -1.904419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0212005 0.6994106 0.6491887 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6669058323 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.019480 -0.002930 -0.000992 Ang= 2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.463543628001E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002253029 -0.003722094 -0.002406628 2 8 -0.000116516 -0.000022617 -0.000122770 3 8 -0.000128716 -0.000020586 -0.000057111 4 6 -0.001757450 -0.001563858 0.000636295 5 6 0.000021672 -0.000660075 0.000695737 6 1 -0.000017039 -0.000012481 0.000021666 7 6 -0.000343770 -0.000208565 -0.000316437 8 6 -0.000223925 0.000332897 -0.000470062 9 6 0.000342493 -0.000103642 -0.000138431 10 6 0.000267287 0.000026115 -0.000165419 11 1 -0.000012859 0.000008740 0.000024549 12 1 0.000063389 -0.000009508 0.000091730 13 1 0.000048180 0.000002901 0.000078744 14 6 0.002132307 0.004178979 0.003567670 15 1 0.000037696 0.000110001 -0.000023446 16 1 0.000034181 -0.000158317 -0.000430719 17 6 0.001555083 0.001542762 -0.000234991 18 1 0.000310927 -0.000020789 -0.000202800 19 1 0.000040088 0.000300137 -0.000547578 ------------------------------------------------------------------- Cartesian Forces: Max 0.004178979 RMS 0.001130844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004672687 RMS 0.000549699 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04335 0.00476 0.00624 0.00748 0.01133 Eigenvalues --- 0.01232 0.01564 0.01755 0.01883 0.02332 Eigenvalues --- 0.02461 0.02654 0.02691 0.02740 0.02982 Eigenvalues --- 0.03115 0.03481 0.04100 0.04516 0.04850 Eigenvalues --- 0.04997 0.05416 0.06162 0.09684 0.10318 Eigenvalues --- 0.10910 0.11188 0.11270 0.11404 0.14815 Eigenvalues --- 0.15187 0.15692 0.25133 0.25339 0.26010 Eigenvalues --- 0.26297 0.26455 0.26583 0.27638 0.28121 Eigenvalues --- 0.31987 0.36082 0.38121 0.47742 0.49557 Eigenvalues --- 0.51434 0.52155 0.53297 0.53766 0.71886 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.77147 -0.24850 -0.24472 -0.19989 0.18013 D39 D41 D40 A6 A27 1 0.16908 0.12439 0.11837 -0.11761 -0.11338 RFO step: Lambda0=3.912223566D-07 Lambda=-4.86370586D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00297329 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69629 -0.00007 0.00000 -0.00049 -0.00049 2.69580 R2 2.69286 -0.00001 0.00000 -0.00028 -0.00028 2.69257 R3 4.68403 -0.00467 0.00000 0.00000 0.00000 4.68403 R4 4.21654 0.00036 0.00000 0.00718 0.00718 4.22373 R5 2.75118 -0.00055 0.00000 -0.00114 -0.00113 2.75005 R6 2.74527 -0.00013 0.00000 -0.00065 -0.00065 2.74462 R7 2.61376 0.00208 0.00000 0.00639 0.00639 2.62016 R8 2.75520 -0.00037 0.00000 -0.00107 -0.00107 2.75414 R9 2.59731 -0.00064 0.00000 -0.00139 -0.00139 2.59592 R10 2.05963 -0.00001 0.00000 0.00002 0.00002 2.05964 R11 2.56464 -0.00034 0.00000 -0.00018 -0.00018 2.56446 R12 2.56266 -0.00047 0.00000 -0.00043 -0.00043 2.56223 R13 2.05929 -0.00001 0.00000 0.00003 0.00003 2.05932 R14 2.73265 -0.00011 0.00000 -0.00025 -0.00026 2.73239 R15 2.05898 -0.00002 0.00000 0.00000 0.00000 2.05898 R16 2.05861 -0.00001 0.00000 0.00002 0.00002 2.05863 R17 2.04602 -0.00011 0.00000 -0.00023 -0.00023 2.04579 R18 2.04529 0.00025 0.00000 0.00120 0.00120 2.04648 R19 2.05339 -0.00004 0.00000 -0.00100 -0.00100 2.05239 R20 2.05833 0.00035 0.00000 0.00092 0.00092 2.05925 A1 2.22940 0.00023 0.00000 0.00217 0.00217 2.23157 A2 1.88212 -0.00019 0.00000 -0.00303 -0.00303 1.87909 A3 1.87519 -0.00038 0.00000 0.00144 0.00144 1.87664 A4 2.00059 -0.00013 0.00000 0.00121 0.00120 2.00180 A5 1.96594 0.00006 0.00000 -0.00249 -0.00249 1.96345 A6 1.28232 0.00051 0.00000 -0.00072 -0.00072 1.28160 A7 2.06517 -0.00006 0.00000 -0.00028 -0.00028 2.06489 A8 2.07956 -0.00039 0.00000 0.00219 0.00219 2.08176 A9 2.12130 0.00045 0.00000 -0.00128 -0.00128 2.12001 A10 2.05592 0.00015 0.00000 0.00102 0.00102 2.05694 A11 2.10043 -0.00014 0.00000 -0.00223 -0.00224 2.09819 A12 2.11354 -0.00001 0.00000 0.00217 0.00216 2.11570 A13 2.04756 0.00005 0.00000 0.00052 0.00052 2.04808 A14 2.11748 -0.00006 0.00000 -0.00020 -0.00020 2.11728 A15 2.11797 0.00000 0.00000 -0.00029 -0.00029 2.11768 A16 2.11903 -0.00003 0.00000 -0.00050 -0.00051 2.11852 A17 2.04486 0.00004 0.00000 0.00046 0.00046 2.04532 A18 2.11911 0.00000 0.00000 0.00010 0.00010 2.11921 A19 2.10459 -0.00001 0.00000 -0.00004 -0.00004 2.10454 A20 2.12177 -0.00001 0.00000 -0.00009 -0.00009 2.12169 A21 2.05681 0.00003 0.00000 0.00012 0.00013 2.05694 A22 2.10332 0.00001 0.00000 0.00024 0.00023 2.10355 A23 2.12202 -0.00002 0.00000 -0.00025 -0.00025 2.12177 A24 2.05784 0.00001 0.00000 0.00001 0.00001 2.05784 A25 1.55576 0.00078 0.00000 0.00185 0.00185 1.55760 A26 2.03347 -0.00045 0.00000 -0.00284 -0.00284 2.03063 A27 1.38337 0.00004 0.00000 0.00546 0.00545 1.38883 A28 2.11769 -0.00042 0.00000 0.00048 0.00048 2.11817 A29 2.17513 0.00037 0.00000 0.00121 0.00119 2.17632 A30 1.95622 -0.00004 0.00000 -0.00293 -0.00292 1.95330 A31 1.65524 -0.00084 0.00000 -0.00238 -0.00238 1.65286 A32 1.92725 0.00061 0.00000 0.00225 0.00225 1.92950 A33 1.53346 0.00022 0.00000 0.00496 0.00496 1.53842 A34 2.09973 0.00034 0.00000 0.00370 0.00369 2.10342 A35 2.14273 -0.00005 0.00000 -0.00374 -0.00374 2.13899 A36 1.94978 -0.00027 0.00000 -0.00237 -0.00238 1.94740 D1 -2.67522 -0.00021 0.00000 -0.00464 -0.00464 -2.67986 D2 1.42615 -0.00005 0.00000 -0.00536 -0.00537 1.42078 D3 -0.48415 -0.00003 0.00000 -0.00469 -0.00468 -0.48883 D4 1.01212 -0.00016 0.00000 -0.00583 -0.00584 1.00628 D5 -1.16970 0.00001 0.00000 -0.00656 -0.00656 -1.17626 D6 -3.07999 0.00002 0.00000 -0.00588 -0.00588 -3.08587 D7 -0.86933 -0.00045 0.00000 -0.00258 -0.00258 -0.87192 D8 -3.05115 -0.00028 0.00000 -0.00331 -0.00331 -3.05446 D9 1.32174 -0.00027 0.00000 -0.00263 -0.00262 1.31912 D10 2.68674 -0.00004 0.00000 -0.00531 -0.00531 2.68143 D11 -1.41683 0.00013 0.00000 -0.00155 -0.00155 -1.41838 D12 0.54502 0.00000 0.00000 -0.00192 -0.00192 0.54311 D13 -1.05351 -0.00007 0.00000 -0.00304 -0.00304 -1.05654 D14 1.12611 0.00011 0.00000 0.00072 0.00072 1.12683 D15 3.08796 -0.00003 0.00000 0.00036 0.00036 3.08832 D16 0.87184 -0.00005 0.00000 -0.00155 -0.00155 0.87029 D17 3.05146 0.00012 0.00000 0.00221 0.00221 3.05366 D18 -1.26988 -0.00001 0.00000 0.00184 0.00184 -1.26804 D19 0.00640 0.00018 0.00000 0.00091 0.00091 0.00731 D20 -2.96262 0.00018 0.00000 -0.00548 -0.00548 -2.96810 D21 2.95315 0.00026 0.00000 0.00434 0.00434 2.95750 D22 -0.01587 0.00026 0.00000 -0.00205 -0.00204 -0.01792 D23 3.12513 -0.00007 0.00000 0.00155 0.00155 3.12668 D24 -0.03587 -0.00006 0.00000 0.00355 0.00356 -0.03231 D25 0.18327 -0.00006 0.00000 -0.00238 -0.00237 0.18089 D26 -2.97773 -0.00005 0.00000 -0.00038 -0.00037 -2.97810 D27 -0.82653 0.00057 0.00000 0.00145 0.00145 -0.82508 D28 -2.86981 0.00027 0.00000 -0.00110 -0.00110 -2.87091 D29 0.75421 0.00029 0.00000 0.00549 0.00549 0.75969 D30 2.11373 0.00059 0.00000 0.00513 0.00513 2.11886 D31 0.07045 0.00030 0.00000 0.00258 0.00258 0.07303 D32 -2.58872 0.00031 0.00000 0.00917 0.00917 -2.57955 D33 0.02665 -0.00019 0.00000 -0.00518 -0.00518 0.02147 D34 -3.13567 -0.00003 0.00000 -0.00215 -0.00215 -3.13782 D35 2.99431 -0.00021 0.00000 0.00081 0.00082 2.99512 D36 -0.16801 -0.00004 0.00000 0.00384 0.00385 -0.16417 D37 0.73865 0.00027 0.00000 0.00283 0.00283 0.74147 D38 2.84866 0.00013 0.00000 0.00082 0.00082 2.84949 D39 -0.59303 -0.00027 0.00000 -0.00498 -0.00498 -0.59801 D40 -2.22461 0.00025 0.00000 -0.00364 -0.00364 -2.22825 D41 -0.11460 0.00011 0.00000 -0.00565 -0.00565 -0.12024 D42 2.72690 -0.00029 0.00000 -0.01145 -0.01145 2.71545 D43 0.03272 -0.00006 0.00000 -0.00392 -0.00392 0.02880 D44 -3.11387 -0.00007 0.00000 -0.00467 -0.00468 -3.11854 D45 -3.12907 -0.00004 0.00000 -0.00182 -0.00182 -3.13089 D46 0.00753 -0.00005 0.00000 -0.00258 -0.00258 0.00495 D47 -0.03131 0.00008 0.00000 0.00504 0.00504 -0.02627 D48 3.11569 0.00016 0.00000 0.00565 0.00565 3.12134 D49 3.13189 -0.00009 0.00000 0.00188 0.00188 3.13377 D50 -0.00429 -0.00001 0.00000 0.00249 0.00249 -0.00180 D51 0.00131 0.00005 0.00000 -0.00042 -0.00042 0.00089 D52 -3.13547 0.00006 0.00000 0.00031 0.00031 -3.13516 D53 3.13769 -0.00003 0.00000 -0.00100 -0.00100 3.13668 D54 0.00090 -0.00002 0.00000 -0.00027 -0.00027 0.00063 Item Value Threshold Converged? Maximum Force 0.002329 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.014919 0.001800 NO RMS Displacement 0.002973 0.001200 NO Predicted change in Energy=-2.413437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.422763 -0.212809 0.734191 2 8 0 0.925941 -0.186891 0.270086 3 8 0 -0.885654 -0.151550 2.080361 4 6 0 -2.823328 0.391353 -0.405317 5 6 0 -2.839399 -1.063422 -0.439446 6 1 0 -3.956618 2.169973 0.145935 7 6 0 -3.991117 1.081062 0.114305 8 6 0 -4.035080 -1.742701 0.043277 9 6 0 -5.111211 -1.047701 0.487481 10 6 0 -5.089323 0.397575 0.524647 11 1 0 -4.034030 -2.832109 0.016192 12 1 0 -6.013583 -1.552175 0.831547 13 1 0 -5.975467 0.911544 0.895237 14 6 0 -1.691604 -1.760932 -0.727732 15 1 0 -1.601985 -2.816086 -0.502755 16 1 0 -0.923846 -1.427520 -1.414879 17 6 0 -1.633850 1.062110 -0.645490 18 1 0 -1.529996 2.111309 -0.384795 19 1 0 -0.952748 0.779171 -1.447679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426558 0.000000 3 O 1.424849 2.561293 0.000000 4 C 2.725105 3.853252 3.198112 0.000000 5 C 2.817994 3.930588 3.316331 1.455264 0.000000 6 H 4.302537 5.423062 4.308398 2.179843 3.470690 7 C 3.845973 5.080299 3.876676 1.452390 2.496378 8 C 3.983310 5.204202 4.074353 2.494747 1.457428 9 C 4.768590 6.102086 4.603877 2.846467 2.453685 10 C 4.710972 6.048950 4.515818 2.449409 2.850639 11 H 4.518573 5.626984 4.621521 3.469031 2.182431 12 H 5.749839 7.094804 5.460490 3.935081 3.453947 13 H 5.667683 7.016182 5.333000 3.449351 3.939136 14 C 2.478681 3.213221 3.335424 2.452974 1.373704 15 H 3.114104 3.728318 3.779599 3.433488 2.146400 16 H 2.518950 2.792845 3.721057 2.817010 2.180225 17 C 2.235099 2.991791 3.076204 1.386527 2.452282 18 H 2.807066 3.426691 3.407742 2.152063 3.434594 19 H 2.454682 2.722767 3.649357 2.176233 2.823320 6 7 8 9 10 6 H 0.000000 7 C 1.089917 0.000000 8 C 3.914807 2.824998 0.000000 9 C 3.435573 2.434235 1.355876 0.000000 10 C 2.137251 1.357052 2.433911 1.445919 0.000000 11 H 5.004364 3.914636 1.089746 2.136948 3.435553 12 H 4.307616 3.396872 2.138257 1.089565 2.179442 13 H 2.494164 2.139214 3.396462 2.179873 1.089382 14 C 4.620129 3.751495 2.467117 3.698533 4.215696 15 H 5.552106 4.612643 2.714822 4.052458 4.852288 16 H 4.957399 4.247298 3.450411 4.614895 4.944080 17 C 2.692390 2.476764 3.755965 4.222199 3.708251 18 H 2.484675 2.714338 4.616501 4.854411 4.053736 19 H 3.673849 3.429667 4.252477 4.937116 4.598580 11 12 13 14 15 11 H 0.000000 12 H 2.494327 0.000000 13 H 4.307765 2.464837 0.000000 14 C 2.681007 4.599395 5.303550 0.000000 15 H 2.486847 4.779125 5.914132 1.082588 0.000000 16 H 3.700551 5.564835 6.027167 1.082953 1.794424 17 C 4.622081 5.310197 4.609355 2.824830 3.880953 18 H 5.555930 5.916347 4.779135 3.890754 4.929332 19 H 4.967752 6.020141 5.543869 2.741598 3.773627 16 17 18 19 16 H 0.000000 17 C 2.700801 0.000000 18 H 3.735211 1.086078 0.000000 19 H 2.207125 1.089707 1.799312 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.819296 0.043511 0.356583 2 8 0 3.133930 -0.065875 -0.186410 3 8 0 1.450227 0.316971 1.705361 4 6 0 -0.623847 0.605363 -0.711862 5 6 0 -0.704379 -0.836999 -0.536084 6 1 0 -1.640735 2.500051 -0.354351 7 6 0 -1.723819 1.420741 -0.227445 8 6 0 -1.893181 -1.378939 0.109784 9 6 0 -2.906583 -0.573663 0.513449 10 6 0 -2.820457 0.859432 0.341686 11 1 0 -1.940546 -2.459945 0.239122 12 1 0 -3.804764 -0.977420 0.979714 13 1 0 -3.657122 1.465540 0.687197 14 6 0 0.390749 -1.626592 -0.789659 15 1 0 0.449945 -2.642947 -0.421536 16 1 0 1.124547 -1.433140 -1.562254 17 6 0 0.574577 1.173235 -1.116532 18 1 0 0.740370 2.241829 -1.015618 19 1 0 1.187953 0.745618 -1.909232 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0211164 0.6985297 0.6484380 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5912545784 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000343 -0.000184 -0.000052 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) = 0.461698118289E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003005835 -0.003454053 -0.003401988 2 8 -0.000037928 0.000033319 -0.000042997 3 8 -0.000025950 -0.000046044 -0.000014142 4 6 0.000652191 0.000685741 0.000055398 5 6 -0.000151310 0.000224204 0.000069356 6 1 0.000016167 -0.000006130 0.000007572 7 6 -0.000005594 -0.000041015 -0.000056253 8 6 0.000061728 0.000037133 -0.000017803 9 6 0.000018267 0.000035859 0.000024795 10 6 0.000025477 -0.000030819 0.000001057 11 1 0.000004603 0.000005964 -0.000006811 12 1 -0.000006419 0.000002360 -0.000016800 13 1 -0.000007082 -0.000001128 -0.000015864 14 6 0.003237727 0.003350493 0.003261354 15 1 -0.000010576 -0.000019344 0.000065222 16 1 -0.000087388 0.000073140 0.000016342 17 6 -0.000723493 -0.000792467 -0.000085159 18 1 -0.000011514 -0.000156138 0.000104987 19 1 0.000056929 0.000098925 0.000051734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003454053 RMS 0.001085078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005221192 RMS 0.000536667 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04272 0.00138 0.00559 0.00653 0.01127 Eigenvalues --- 0.01229 0.01389 0.01715 0.01891 0.02329 Eigenvalues --- 0.02479 0.02653 0.02739 0.02846 0.02967 Eigenvalues --- 0.03133 0.03477 0.04043 0.04510 0.04936 Eigenvalues --- 0.05089 0.05586 0.06051 0.09938 0.10304 Eigenvalues --- 0.10910 0.11219 0.11273 0.11419 0.14837 Eigenvalues --- 0.15195 0.15729 0.25139 0.25347 0.26056 Eigenvalues --- 0.26303 0.26457 0.26617 0.27639 0.28121 Eigenvalues --- 0.32058 0.36314 0.39208 0.47875 0.49558 Eigenvalues --- 0.51435 0.52272 0.53338 0.53782 0.71881 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.76324 -0.24941 -0.23940 -0.19973 0.19780 D39 D41 D40 A27 A6 1 0.17754 0.13386 0.12343 -0.12312 -0.11466 RFO step: Lambda0=3.023301556D-07 Lambda=-7.91498487D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310128 RMS(Int)= 0.00000892 Iteration 2 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69580 -0.00002 0.00000 -0.00037 -0.00037 2.69543 R2 2.69257 -0.00001 0.00000 -0.00008 -0.00008 2.69249 R3 4.68403 -0.00522 0.00000 0.00000 0.00000 4.68403 R4 4.22373 -0.00041 0.00000 0.00621 0.00620 4.22993 R5 2.75005 -0.00037 0.00000 0.00033 0.00033 2.75038 R6 2.74462 -0.00007 0.00000 0.00001 0.00001 2.74463 R7 2.62016 -0.00117 0.00000 -0.00490 -0.00490 2.61525 R8 2.75414 -0.00010 0.00000 -0.00041 -0.00041 2.75373 R9 2.59592 0.00012 0.00000 0.00090 0.00090 2.59682 R10 2.05964 -0.00001 0.00000 0.00001 0.00001 2.05965 R11 2.56446 -0.00001 0.00000 -0.00020 -0.00020 2.56426 R12 2.56223 -0.00001 0.00000 -0.00003 -0.00003 2.56220 R13 2.05932 -0.00001 0.00000 0.00001 0.00001 2.05933 R14 2.73239 -0.00003 0.00000 0.00019 0.00019 2.73258 R15 2.05898 0.00000 0.00000 0.00001 0.00001 2.05899 R16 2.05863 0.00000 0.00000 0.00004 0.00004 2.05868 R17 2.04579 0.00003 0.00000 -0.00039 -0.00039 2.04541 R18 2.04648 -0.00005 0.00000 0.00004 0.00004 2.04652 R19 2.05239 -0.00013 0.00000 -0.00018 -0.00018 2.05220 R20 2.05925 -0.00003 0.00000 -0.00028 -0.00028 2.05897 A1 2.23157 0.00012 0.00000 0.00216 0.00216 2.23373 A2 1.87909 -0.00025 0.00000 -0.00379 -0.00379 1.87530 A3 1.87664 -0.00013 0.00000 0.00307 0.00306 1.87970 A4 2.00180 0.00004 0.00000 0.00320 0.00319 2.00499 A5 1.96345 -0.00009 0.00000 -0.00413 -0.00412 1.95933 A6 1.28160 0.00044 0.00000 -0.00291 -0.00291 1.27869 A7 2.06489 0.00004 0.00000 -0.00009 -0.00009 2.06479 A8 2.08176 -0.00039 0.00000 -0.00198 -0.00198 2.07978 A9 2.12001 0.00034 0.00000 0.00271 0.00271 2.12272 A10 2.05694 0.00008 0.00000 0.00027 0.00026 2.05720 A11 2.09819 -0.00013 0.00000 -0.00037 -0.00038 2.09781 A12 2.11570 0.00004 0.00000 0.00089 0.00089 2.11659 A13 2.04808 0.00001 0.00000 -0.00027 -0.00027 2.04782 A14 2.11728 -0.00004 0.00000 -0.00010 -0.00010 2.11718 A15 2.11768 0.00003 0.00000 0.00038 0.00038 2.11806 A16 2.11852 -0.00004 0.00000 -0.00017 -0.00017 2.11835 A17 2.04532 0.00001 0.00000 0.00000 0.00000 2.04532 A18 2.11921 0.00003 0.00000 0.00017 0.00017 2.11938 A19 2.10454 -0.00003 0.00000 0.00009 0.00009 2.10463 A20 2.12169 0.00002 0.00000 0.00004 0.00004 2.12173 A21 2.05694 0.00001 0.00000 -0.00013 -0.00013 2.05681 A22 2.10355 -0.00002 0.00000 0.00013 0.00013 2.10368 A23 2.12177 0.00001 0.00000 0.00002 0.00002 2.12180 A24 2.05784 0.00001 0.00000 -0.00015 -0.00015 2.05769 A25 1.55760 0.00032 0.00000 -0.00096 -0.00096 1.55665 A26 2.03063 -0.00032 0.00000 -0.00164 -0.00163 2.02900 A27 1.38883 0.00003 0.00000 0.00016 0.00016 1.38898 A28 2.11817 -0.00005 0.00000 0.00302 0.00302 2.12119 A29 2.17632 -0.00002 0.00000 -0.00471 -0.00471 2.17161 A30 1.95330 0.00005 0.00000 0.00191 0.00191 1.95521 A31 1.65286 -0.00029 0.00000 -0.00007 -0.00007 1.65279 A32 1.92950 0.00039 0.00000 -0.00401 -0.00401 1.92549 A33 1.53842 -0.00021 0.00000 -0.00006 -0.00006 1.53836 A34 2.10342 -0.00018 0.00000 -0.00082 -0.00083 2.10260 A35 2.13899 0.00028 0.00000 0.00442 0.00441 2.14341 A36 1.94740 -0.00001 0.00000 -0.00140 -0.00141 1.94599 D1 -2.67986 0.00001 0.00000 -0.00577 -0.00577 -2.68563 D2 1.42078 -0.00002 0.00000 -0.00817 -0.00817 1.41261 D3 -0.48883 -0.00009 0.00000 -0.01041 -0.01041 -0.49924 D4 1.00628 0.00010 0.00000 -0.00860 -0.00861 0.99768 D5 -1.17626 0.00007 0.00000 -0.01101 -0.01101 -1.18727 D6 -3.08587 0.00000 0.00000 -0.01324 -0.01324 -3.09912 D7 -0.87192 0.00004 0.00000 -0.00235 -0.00235 -0.87426 D8 -3.05446 0.00001 0.00000 -0.00475 -0.00475 -3.05920 D9 1.31912 -0.00006 0.00000 -0.00699 -0.00698 1.31213 D10 2.68143 0.00026 0.00000 -0.00158 -0.00158 2.67985 D11 -1.41838 0.00005 0.00000 -0.00399 -0.00400 -1.42237 D12 0.54311 0.00000 0.00000 -0.00600 -0.00600 0.53710 D13 -1.05654 0.00018 0.00000 0.00072 0.00072 -1.05583 D14 1.12683 -0.00003 0.00000 -0.00170 -0.00170 1.12513 D15 3.08832 -0.00008 0.00000 -0.00371 -0.00371 3.08461 D16 0.87029 0.00039 0.00000 0.00393 0.00394 0.87422 D17 3.05366 0.00018 0.00000 0.00151 0.00152 3.05518 D18 -1.26804 0.00013 0.00000 -0.00049 -0.00049 -1.26852 D19 0.00731 0.00016 0.00000 0.00056 0.00056 0.00787 D20 -2.96810 0.00023 0.00000 -0.00479 -0.00479 -2.97289 D21 2.95750 0.00016 0.00000 0.00454 0.00454 2.96203 D22 -0.01792 0.00023 0.00000 -0.00081 -0.00081 -0.01873 D23 3.12668 -0.00008 0.00000 0.00123 0.00123 3.12791 D24 -0.03231 -0.00014 0.00000 0.00231 0.00231 -0.03000 D25 0.18089 0.00001 0.00000 -0.00229 -0.00230 0.17860 D26 -2.97810 -0.00006 0.00000 -0.00122 -0.00122 -2.97932 D27 -0.82508 0.00053 0.00000 -0.00215 -0.00215 -0.82723 D28 -2.87091 0.00033 0.00000 0.00314 0.00314 -2.86777 D29 0.75969 0.00011 0.00000 -0.00187 -0.00187 0.75783 D30 2.11886 0.00049 0.00000 0.00162 0.00162 2.12048 D31 0.07303 0.00029 0.00000 0.00691 0.00691 0.07994 D32 -2.57955 0.00007 0.00000 0.00190 0.00190 -2.57765 D33 0.02147 -0.00008 0.00000 -0.00332 -0.00332 0.01814 D34 -3.13782 -0.00003 0.00000 -0.00283 -0.00283 -3.14065 D35 2.99512 -0.00016 0.00000 0.00196 0.00196 2.99709 D36 -0.16417 -0.00011 0.00000 0.00246 0.00246 -0.16171 D37 0.74147 0.00025 0.00000 0.00400 0.00400 0.74547 D38 2.84949 0.00007 0.00000 0.00238 0.00238 2.85186 D39 -0.59801 -0.00001 0.00000 0.00366 0.00366 -0.59435 D40 -2.22825 0.00031 0.00000 -0.00147 -0.00147 -2.22972 D41 -0.12024 0.00013 0.00000 -0.00309 -0.00309 -0.12334 D42 2.71545 0.00005 0.00000 -0.00181 -0.00181 2.71363 D43 0.02880 0.00003 0.00000 -0.00253 -0.00253 0.02627 D44 -3.11854 0.00006 0.00000 -0.00236 -0.00236 -3.12090 D45 -3.13089 -0.00003 0.00000 -0.00142 -0.00142 -3.13231 D46 0.00495 -0.00001 0.00000 -0.00125 -0.00125 0.00371 D47 -0.02627 -0.00002 0.00000 0.00324 0.00324 -0.02303 D48 3.12134 0.00001 0.00000 0.00262 0.00262 3.12396 D49 3.13377 -0.00008 0.00000 0.00272 0.00272 3.13650 D50 -0.00180 -0.00004 0.00000 0.00211 0.00211 0.00031 D51 0.00089 0.00005 0.00000 -0.00027 -0.00027 0.00062 D52 -3.13516 0.00003 0.00000 -0.00044 -0.00044 -3.13560 D53 3.13668 0.00001 0.00000 0.00033 0.00033 3.13701 D54 0.00063 -0.00001 0.00000 0.00016 0.00016 0.00079 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.016708 0.001800 NO RMS Displacement 0.003103 0.001200 NO Predicted change in Energy=-3.817922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.422196 -0.214424 0.736556 2 8 0 0.926484 -0.195732 0.272634 3 8 0 -0.887944 -0.145673 2.081331 4 6 0 -2.823163 0.392116 -0.403842 5 6 0 -2.838595 -1.062863 -0.436908 6 1 0 -3.958380 2.170620 0.143160 7 6 0 -3.992105 1.081624 0.113466 8 6 0 -4.034691 -1.742484 0.043641 9 6 0 -5.110632 -1.047718 0.488613 10 6 0 -5.089458 0.397690 0.524995 11 1 0 -4.033948 -2.831851 0.014742 12 1 0 -6.012644 -1.552346 0.833416 13 1 0 -5.975719 0.911267 0.895912 14 6 0 -1.690723 -1.759780 -0.728564 15 1 0 -1.597239 -2.815003 -0.506486 16 1 0 -0.926615 -1.420361 -1.416870 17 6 0 -1.635544 1.059638 -0.647246 18 1 0 -1.529417 2.108131 -0.385041 19 1 0 -0.953129 0.777351 -1.448347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426362 0.000000 3 O 1.424805 2.562428 0.000000 4 C 2.726361 3.855261 3.195368 0.000000 5 C 2.817064 3.928254 3.314786 1.455436 0.000000 6 H 4.306409 5.429390 4.306890 2.179680 3.470707 7 C 3.848666 5.084239 3.874863 1.452395 2.496461 8 C 3.983116 5.201743 4.074801 2.494906 1.457209 9 C 4.768364 6.100762 4.602340 2.846421 2.453360 10 C 4.711982 6.050404 4.513330 2.449257 2.850413 11 H 4.518483 5.623301 4.624250 3.469175 2.182241 12 H 5.749133 7.092699 5.458807 3.935038 3.453680 13 H 5.668703 7.018143 5.329897 3.449273 3.938927 14 C 2.478681 3.209114 3.338459 2.453268 1.374179 15 H 3.112698 3.719783 3.784867 3.434973 2.148442 16 H 2.519120 2.790719 3.723404 2.812152 2.178026 17 C 2.238383 2.997686 3.075194 1.383933 2.448792 18 H 2.806810 3.431002 3.402075 2.149149 3.431011 19 H 2.457500 2.727932 3.648952 2.176333 2.822123 6 7 8 9 10 6 H 0.000000 7 C 1.089922 0.000000 8 C 3.915113 2.825292 0.000000 9 C 3.435800 2.434324 1.355858 0.000000 10 C 2.137385 1.356947 2.434045 1.446020 0.000000 11 H 5.004689 3.914944 1.089751 2.137039 3.435752 12 H 4.307775 3.396867 2.138270 1.089571 2.179457 13 H 2.494446 2.139152 3.396521 2.179883 1.089404 14 C 4.620629 3.752193 2.467952 3.699234 4.216335 15 H 5.554589 4.615563 2.719211 4.056778 4.856021 16 H 4.951812 4.242533 3.449202 4.612563 4.940183 17 C 2.693434 2.476397 3.753014 4.219877 3.706999 18 H 2.486516 2.714232 4.613827 4.852603 4.053106 19 H 3.675000 3.430338 4.251073 4.936347 4.598634 11 12 13 14 15 11 H 0.000000 12 H 2.494514 0.000000 13 H 4.307885 2.464682 0.000000 14 C 2.681892 4.600197 5.304207 0.000000 15 H 2.491889 4.783873 5.918015 1.082383 0.000000 16 H 3.700991 5.563174 6.023198 1.082973 1.795428 17 C 4.618902 5.307902 4.608738 2.821130 3.877386 18 H 5.553010 5.914647 4.779427 3.886485 4.925099 19 H 4.965724 6.019354 5.544357 2.738461 3.769216 16 17 18 19 16 H 0.000000 17 C 2.691709 0.000000 18 H 3.725359 1.085980 0.000000 19 H 2.198098 1.089560 1.798250 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.820052 0.045312 0.357418 2 8 0 3.134275 -0.070954 -0.184622 3 8 0 1.448590 0.328678 1.703446 4 6 0 -0.624484 0.604419 -0.712482 5 6 0 -0.702682 -0.837724 -0.532474 6 1 0 -1.645495 2.498159 -0.362781 7 6 0 -1.726459 1.419193 -0.231600 8 6 0 -1.891213 -1.380163 0.112981 9 6 0 -2.905098 -0.575235 0.516066 10 6 0 -2.821352 0.857628 0.340379 11 1 0 -1.937780 -2.461136 0.242925 12 1 0 -3.802253 -0.979009 0.984300 13 1 0 -3.658649 1.463250 0.685282 14 6 0 0.393078 -1.626581 -0.788173 15 1 0 0.457178 -2.642741 -0.420934 16 1 0 1.122895 -1.428069 -1.563280 17 6 0 0.570959 1.169137 -1.121480 18 1 0 0.737970 2.237531 -1.021515 19 1 0 1.185895 0.741182 -1.912586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0210106 0.6984980 0.6485070 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6049810105 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001427 -0.000025 -0.000374 Ang= 0.17 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) = 0.462291758140E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002840615 -0.003500960 -0.003152327 2 8 -0.000010569 0.000112738 -0.000012096 3 8 0.000081845 -0.000105971 -0.000021655 4 6 -0.000685574 -0.000506975 -0.000065345 5 6 0.000185659 -0.000778801 -0.000504664 6 1 -0.000005630 -0.000005963 0.000011529 7 6 -0.000051018 0.000064450 0.000267643 8 6 0.000009234 -0.000031816 0.000288797 9 6 0.000035293 -0.000066635 -0.000005688 10 6 0.000049447 0.000047343 0.000039300 11 1 0.000009799 0.000004922 0.000031014 12 1 -0.000019998 0.000003340 -0.000063246 13 1 -0.000021135 0.000000837 -0.000062418 14 6 0.002317655 0.003779569 0.003304035 15 1 -0.000155333 0.000045887 0.000066113 16 1 0.000179269 -0.000125446 0.000057170 17 6 0.000846673 0.001066848 -0.000286461 18 1 0.000016480 0.000140967 -0.000026254 19 1 0.000058519 -0.000144331 0.000134554 ------------------------------------------------------------------- Cartesian Forces: Max 0.003779569 RMS 0.001065912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004761233 RMS 0.000502192 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04347 -0.00139 0.00531 0.00694 0.01146 Eigenvalues --- 0.01230 0.01438 0.01730 0.02063 0.02367 Eigenvalues --- 0.02472 0.02657 0.02739 0.02861 0.02986 Eigenvalues --- 0.03151 0.03514 0.04087 0.04506 0.04920 Eigenvalues --- 0.05095 0.05562 0.05905 0.10061 0.10309 Eigenvalues --- 0.10910 0.11224 0.11276 0.11422 0.14850 Eigenvalues --- 0.15197 0.15748 0.25139 0.25360 0.26079 Eigenvalues --- 0.26305 0.26458 0.26628 0.27641 0.28122 Eigenvalues --- 0.32181 0.36466 0.39350 0.48036 0.49559 Eigenvalues --- 0.51436 0.52331 0.53355 0.53790 0.71861 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 D42 D39 1 0.76043 -0.25038 -0.24577 0.19816 0.19556 A33 D41 D38 D40 A27 1 -0.19217 0.13040 0.12780 0.12148 -0.12079 RFO step: Lambda0=7.852547215D-07 Lambda=-1.39527220D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07624051 RMS(Int)= 0.01269255 Iteration 2 RMS(Cart)= 0.01399066 RMS(Int)= 0.00088497 Iteration 3 RMS(Cart)= 0.00027575 RMS(Int)= 0.00083904 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00083904 Iteration 1 RMS(Cart)= 0.00009897 RMS(Int)= 0.00002397 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00002504 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00002526 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69543 0.00000 0.00000 0.00363 0.00363 2.69907 R2 2.69249 -0.00005 0.00000 -0.00135 -0.00135 2.69114 R3 4.68403 -0.00476 0.00000 0.00000 0.00000 4.68403 R4 4.22993 -0.00010 0.00000 0.07949 0.08071 4.31064 R5 2.75038 0.00004 0.00000 -0.01872 -0.01888 2.73149 R6 2.74463 0.00013 0.00000 0.00743 0.00740 2.75203 R7 2.61525 0.00084 0.00000 -0.04173 -0.04205 2.57320 R8 2.75373 0.00005 0.00000 0.01285 0.01289 2.76662 R9 2.59682 -0.00057 0.00000 0.02390 0.02396 2.62078 R10 2.05965 -0.00001 0.00000 0.00031 0.00031 2.05996 R11 2.56426 -0.00001 0.00000 -0.01003 -0.01007 2.55419 R12 2.56220 -0.00003 0.00000 -0.00872 -0.00868 2.55352 R13 2.05933 -0.00001 0.00000 0.00110 0.00110 2.06043 R14 2.73258 0.00008 0.00000 0.00734 0.00733 2.73991 R15 2.05899 -0.00001 0.00000 0.00010 0.00010 2.05910 R16 2.05868 0.00000 0.00000 -0.00008 -0.00008 2.05859 R17 2.04541 -0.00004 0.00000 0.00436 0.00436 2.04977 R18 2.04652 0.00005 0.00000 -0.00778 -0.00778 2.03874 R19 2.05220 0.00013 0.00000 -0.00155 -0.00155 2.05065 R20 2.05897 -0.00002 0.00000 0.01065 0.01065 2.06962 A1 2.23373 0.00010 0.00000 -0.01467 -0.01510 2.21863 A2 1.87530 -0.00011 0.00000 0.07188 0.07196 1.94726 A3 1.87970 -0.00026 0.00000 -0.11312 -0.11121 1.76848 A4 2.00499 -0.00015 0.00000 -0.08069 -0.07827 1.92672 A5 1.95933 -0.00004 0.00000 0.14779 0.15089 2.11022 A6 1.27869 0.00070 0.00000 -0.00839 -0.00868 1.27001 A7 2.06479 -0.00002 0.00000 0.00762 0.00787 2.07267 A8 2.07978 -0.00028 0.00000 -0.01991 -0.02061 2.05917 A9 2.12272 0.00028 0.00000 0.01708 0.01707 2.13979 A10 2.05720 0.00005 0.00000 -0.00878 -0.00902 2.04818 A11 2.09781 -0.00008 0.00000 0.03872 0.03790 2.13572 A12 2.11659 0.00001 0.00000 -0.03475 -0.03427 2.08233 A13 2.04782 0.00003 0.00000 -0.00470 -0.00469 2.04313 A14 2.11718 -0.00005 0.00000 0.00048 0.00042 2.11760 A15 2.11806 0.00001 0.00000 0.00412 0.00415 2.12221 A16 2.11835 -0.00004 0.00000 0.00511 0.00515 2.12350 A17 2.04532 0.00002 0.00000 -0.00316 -0.00320 2.04212 A18 2.11938 0.00002 0.00000 -0.00178 -0.00183 2.11755 A19 2.10463 0.00002 0.00000 -0.00061 -0.00061 2.10402 A20 2.12173 -0.00001 0.00000 0.00246 0.00244 2.12417 A21 2.05681 -0.00001 0.00000 -0.00191 -0.00193 2.05488 A22 2.10368 0.00004 0.00000 -0.00381 -0.00388 2.09981 A23 2.12180 -0.00002 0.00000 0.00451 0.00454 2.12634 A24 2.05769 -0.00002 0.00000 -0.00072 -0.00069 2.05700 A25 1.55665 0.00051 0.00000 0.04198 0.03962 1.59626 A26 2.02900 -0.00030 0.00000 -0.00510 -0.00206 2.02694 A27 1.38898 -0.00007 0.00000 -0.03213 -0.03269 1.35629 A28 2.12119 -0.00031 0.00000 -0.02883 -0.02907 2.09212 A29 2.17161 0.00028 0.00000 0.00464 0.00526 2.17687 A30 1.95521 0.00001 0.00000 0.02267 0.02258 1.97779 A31 1.65279 -0.00075 0.00000 0.04292 0.04173 1.69452 A32 1.92549 0.00066 0.00000 0.00545 0.00512 1.93061 A33 1.53836 -0.00017 0.00000 -0.01934 -0.01923 1.51913 A34 2.10260 0.00014 0.00000 0.01259 0.01215 2.11474 A35 2.14341 0.00001 0.00000 0.00387 0.00389 2.14730 A36 1.94599 -0.00001 0.00000 -0.03184 -0.03190 1.91410 D1 -2.68563 -0.00016 0.00000 0.22705 0.22742 -2.45822 D2 1.41261 0.00000 0.00000 0.23735 0.23819 1.65080 D3 -0.49924 0.00002 0.00000 0.22668 0.22766 -0.27158 D4 0.99768 0.00003 0.00000 0.26214 0.26058 1.25826 D5 -1.18727 0.00018 0.00000 0.27243 0.27135 -0.91591 D6 -3.09912 0.00020 0.00000 0.26177 0.26083 -2.83829 D7 -0.87426 -0.00023 0.00000 0.08678 0.08550 -0.78877 D8 -3.05920 -0.00007 0.00000 0.09708 0.09626 -2.96294 D9 1.31213 -0.00006 0.00000 0.08641 0.08574 1.39787 D10 2.67985 0.00012 0.00000 0.08040 0.07992 2.75977 D11 -1.42237 0.00014 0.00000 0.11839 0.11822 -1.30415 D12 0.53710 0.00014 0.00000 0.07739 0.07715 0.61426 D13 -1.05583 -0.00007 0.00000 0.09463 0.09537 -0.96046 D14 1.12513 -0.00005 0.00000 0.13262 0.13368 1.25881 D15 3.08461 -0.00005 0.00000 0.09162 0.09261 -3.10597 D16 0.87422 0.00000 0.00000 -0.02108 -0.02201 0.85221 D17 3.05518 0.00002 0.00000 0.01692 0.01630 3.07148 D18 -1.26852 0.00002 0.00000 -0.02409 -0.02477 -1.29330 D19 0.00787 0.00013 0.00000 0.01427 0.01373 0.02161 D20 -2.97289 0.00032 0.00000 0.05076 0.05132 -2.92157 D21 2.96203 0.00006 0.00000 0.04417 0.04268 3.00471 D22 -0.01873 0.00024 0.00000 0.08066 0.08027 0.06154 D23 3.12791 -0.00008 0.00000 0.00091 0.00091 3.12883 D24 -0.03000 -0.00018 0.00000 -0.00639 -0.00609 -0.03610 D25 0.17860 0.00006 0.00000 -0.02557 -0.02516 0.15344 D26 -2.97932 -0.00004 0.00000 -0.03287 -0.03216 -3.01149 D27 -0.82723 0.00064 0.00000 -0.00363 -0.00281 -0.83004 D28 -2.86777 0.00030 0.00000 -0.04534 -0.04502 -2.91279 D29 0.75783 -0.00005 0.00000 0.00136 0.00171 0.75954 D30 2.12048 0.00053 0.00000 0.02606 0.02608 2.14656 D31 0.07994 0.00018 0.00000 -0.01565 -0.01612 0.06382 D32 -2.57765 -0.00016 0.00000 0.03106 0.03060 -2.54704 D33 0.01814 0.00000 0.00000 -0.01147 -0.01109 0.00705 D34 -3.14065 0.00003 0.00000 -0.00017 -0.00008 -3.14073 D35 2.99709 -0.00020 0.00000 -0.04122 -0.04056 2.95653 D36 -0.16171 -0.00017 0.00000 -0.02993 -0.02954 -0.19125 D37 0.74547 0.00015 0.00000 -0.07495 -0.07790 0.66757 D38 2.85186 0.00003 0.00000 -0.06161 -0.06341 2.78845 D39 -0.59435 -0.00008 0.00000 -0.06448 -0.06504 -0.65939 D40 -2.22972 0.00034 0.00000 -0.03993 -0.04214 -2.27186 D41 -0.12334 0.00022 0.00000 -0.02660 -0.02765 -0.15098 D42 2.71363 0.00011 0.00000 -0.02946 -0.02928 2.68436 D43 0.02627 0.00009 0.00000 -0.00510 -0.00509 0.02117 D44 -3.12090 0.00012 0.00000 -0.00896 -0.00911 -3.13001 D45 -3.13231 -0.00001 0.00000 -0.01278 -0.01251 3.13837 D46 0.00371 0.00001 0.00000 -0.01664 -0.01652 -0.01281 D47 -0.02303 -0.00010 0.00000 0.00027 0.00030 -0.02273 D48 3.12396 -0.00005 0.00000 0.01126 0.01113 3.13510 D49 3.13650 -0.00012 0.00000 -0.01149 -0.01118 3.12532 D50 0.00031 -0.00007 0.00000 -0.00050 -0.00035 -0.00004 D51 0.00062 0.00005 0.00000 0.00823 0.00800 0.00862 D52 -3.13560 0.00003 0.00000 0.01194 0.01184 -3.12376 D53 3.13701 0.00001 0.00000 -0.00235 -0.00240 3.13461 D54 0.00079 -0.00002 0.00000 0.00136 0.00144 0.00223 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.438379 0.001800 NO RMS Displacement 0.086509 0.001200 NO Predicted change in Energy=-4.060886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.346471 -0.215560 0.728244 2 8 0 0.944736 0.011880 0.161627 3 8 0 -0.663448 -0.377653 2.107113 4 6 0 -2.836348 0.407257 -0.383859 5 6 0 -2.839874 -1.037326 -0.433630 6 1 0 -3.979235 2.182493 0.160208 7 6 0 -4.016342 1.093660 0.123398 8 6 0 -4.055439 -1.722674 0.009184 9 6 0 -5.138132 -1.038950 0.440704 10 6 0 -5.117761 0.409384 0.504859 11 1 0 -4.051629 -2.812297 -0.029945 12 1 0 -6.045279 -1.548206 0.764785 13 1 0 -6.008633 0.915081 0.875429 14 6 0 -1.686838 -1.775398 -0.655294 15 1 0 -1.650870 -2.820646 -0.367690 16 1 0 -0.895509 -1.490963 -1.331183 17 6 0 -1.663894 1.052333 -0.635656 18 1 0 -1.543586 2.107026 -0.410448 19 1 0 -0.991107 0.770761 -1.452680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428286 0.000000 3 O 1.424089 2.553999 0.000000 4 C 2.797171 3.840635 3.397429 0.000000 5 C 2.870942 3.972208 3.409893 1.445444 0.000000 6 H 4.389795 5.381176 4.619441 2.180289 3.466701 7 C 3.943077 5.077796 4.164347 1.456312 2.497090 8 C 4.067541 5.294684 4.209037 2.485412 1.464031 9 C 4.870387 6.179273 4.820480 2.840709 2.458953 10 C 4.817226 6.085203 4.798703 2.448401 2.857009 11 H 4.587602 5.742503 4.687673 3.459436 2.186741 12 H 5.852666 7.187349 5.668874 3.929434 3.460031 13 H 5.775820 7.048023 5.635531 3.450664 3.945448 14 C 2.478681 3.284343 3.260661 2.481740 1.386859 15 H 3.112716 3.878215 3.614950 3.438746 2.144367 16 H 2.483815 2.805980 3.621490 2.875329 2.189050 17 C 2.281092 2.919444 3.250928 1.361680 2.406328 18 H 2.850282 3.302825 3.645049 2.135685 3.401153 19 H 2.478874 2.632371 3.754776 2.163199 2.779493 6 7 8 9 10 6 H 0.000000 7 C 1.090086 0.000000 8 C 3.908829 2.818920 0.000000 9 C 3.435027 2.430457 1.351263 0.000000 10 C 2.135167 1.351617 2.433083 1.449897 0.000000 11 H 4.998933 3.909126 1.090333 2.132314 3.435387 12 H 4.307222 3.392258 2.135610 1.089626 2.181744 13 H 2.497265 2.136976 3.394568 2.182886 1.089360 14 C 4.645969 3.776830 2.460606 3.695266 4.229711 15 H 5.543587 4.599828 2.670118 3.998617 4.818067 16 H 5.022737 4.305308 3.440266 4.619929 4.980941 17 C 2.696565 2.472222 3.719673 4.195514 3.693691 18 H 2.502744 2.725146 4.599141 4.852049 4.061341 19 H 3.677404 3.426417 4.212410 4.904872 4.581684 11 12 13 14 15 11 H 0.000000 12 H 2.490816 0.000000 13 H 4.306149 2.466042 0.000000 14 C 2.656775 4.589580 5.315985 0.000000 15 H 2.424414 4.713007 5.872912 1.084690 0.000000 16 H 3.660633 5.560259 6.066483 1.078856 1.807469 17 C 4.582961 5.283991 4.602061 2.827892 3.882259 18 H 5.534871 5.916681 4.796963 3.892774 4.929024 19 H 4.922324 5.986602 5.533217 2.757317 3.809290 16 17 18 19 16 H 0.000000 17 C 2.746366 0.000000 18 H 3.770050 1.085159 0.000000 19 H 2.267002 1.095196 1.782438 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.873904 -0.002599 0.341161 2 8 0 3.127710 0.145230 -0.326759 3 8 0 1.654316 -0.101732 1.744722 4 6 0 -0.662900 0.695068 -0.608604 5 6 0 -0.732755 -0.748675 -0.602772 6 1 0 -1.683822 2.538952 -0.050509 7 6 0 -1.770742 1.452363 -0.042889 8 6 0 -1.940320 -1.361449 -0.046283 9 6 0 -2.957012 -0.613952 0.436931 10 6 0 -2.869135 0.833263 0.444058 11 1 0 -1.986684 -2.450793 -0.043940 12 1 0 -3.858570 -1.069273 0.845783 13 1 0 -3.707005 1.392070 0.859283 14 6 0 0.367371 -1.546352 -0.879923 15 1 0 0.379428 -2.581479 -0.556013 16 1 0 1.117463 -1.322411 -1.622313 17 6 0 0.514269 1.276285 -0.970034 18 1 0 0.696703 2.331529 -0.794688 19 1 0 1.111164 0.935702 -1.822779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0333818 0.6733224 0.6267238 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 336.0987319525 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997812 -0.065400 -0.009735 0.000128 Ang= -7.58 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) = 0.736107278101E-02 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001701280 -0.002694620 -0.001333963 2 8 -0.000305783 -0.001658951 -0.000079885 3 8 -0.001927776 0.001707143 -0.001057654 4 6 -0.009566880 -0.005205162 0.000806193 5 6 0.006160239 -0.021222332 0.003153808 6 1 0.000150216 -0.000007779 0.000235097 7 6 0.003011610 0.002559381 -0.000040596 8 6 0.003847571 -0.001658495 -0.000307272 9 6 -0.002559921 0.002337111 0.001883959 10 6 -0.002811079 -0.002696980 0.001173908 11 1 -0.000053605 0.000068044 -0.000373800 12 1 -0.000238746 0.000101834 -0.000462840 13 1 -0.000231750 -0.000048814 -0.000423129 14 6 -0.010931444 0.011727407 0.002724390 15 1 0.001001668 0.000894427 -0.001547363 16 1 0.000580259 0.000080592 -0.000541423 17 6 0.014212219 0.016534079 -0.009514435 18 1 0.000777465 0.000956331 0.002062510 19 1 0.000587017 -0.001773218 0.003642496 ------------------------------------------------------------------- Cartesian Forces: Max 0.021222332 RMS 0.005238053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016143953 RMS 0.002637297 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04351 0.00312 0.00613 0.00717 0.01148 Eigenvalues --- 0.01230 0.01436 0.01748 0.02061 0.02378 Eigenvalues --- 0.02472 0.02657 0.02739 0.02872 0.02986 Eigenvalues --- 0.03157 0.03611 0.04109 0.04543 0.04933 Eigenvalues --- 0.05155 0.05591 0.05924 0.10188 0.10355 Eigenvalues --- 0.10909 0.11175 0.11272 0.11464 0.14849 Eigenvalues --- 0.15194 0.15759 0.25143 0.25370 0.26119 Eigenvalues --- 0.26305 0.26468 0.26651 0.27642 0.28122 Eigenvalues --- 0.32277 0.36899 0.39609 0.48244 0.49560 Eigenvalues --- 0.51437 0.52420 0.53357 0.53803 0.71952 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 D42 A33 1 0.76447 -0.25038 -0.24346 0.19517 -0.19288 D39 D41 A27 D38 D40 1 0.18937 0.12997 -0.12787 0.12416 0.11458 RFO step: Lambda0=7.976188703D-06 Lambda=-4.28837488D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04920991 RMS(Int)= 0.00152489 Iteration 2 RMS(Cart)= 0.00161143 RMS(Int)= 0.00037218 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00037218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037218 Iteration 1 RMS(Cart)= 0.00003673 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69907 -0.00051 0.00000 -0.00256 -0.00256 2.69651 R2 2.69114 -0.00079 0.00000 -0.00035 -0.00035 2.69079 R3 4.68403 -0.00180 0.00000 0.00000 0.00000 4.68403 R4 4.31064 -0.00143 0.00000 -0.06809 -0.06726 4.24338 R5 2.73149 0.00871 0.00000 0.02206 0.02171 2.75321 R6 2.75203 0.00033 0.00000 -0.00722 -0.00723 2.74480 R7 2.57320 0.01614 0.00000 0.04492 0.04462 2.61782 R8 2.76662 -0.00099 0.00000 -0.01074 -0.01071 2.75590 R9 2.62078 -0.01264 0.00000 -0.03318 -0.03325 2.58753 R10 2.05996 0.00001 0.00000 -0.00019 -0.00019 2.05977 R11 2.55419 0.00406 0.00000 0.01150 0.01147 2.56565 R12 2.55352 0.00374 0.00000 0.00990 0.00991 2.56343 R13 2.06043 -0.00005 0.00000 -0.00075 -0.00075 2.05968 R14 2.73991 -0.00021 0.00000 -0.00781 -0.00783 2.73208 R15 2.05910 0.00001 0.00000 -0.00010 -0.00010 2.05900 R16 2.05859 0.00002 0.00000 -0.00012 -0.00012 2.05847 R17 2.04977 -0.00124 0.00000 -0.00174 -0.00174 2.04803 R18 2.03874 0.00079 0.00000 0.00504 0.00504 2.04379 R19 2.05065 0.00144 0.00000 0.00062 0.00062 2.05127 R20 2.06962 -0.00190 0.00000 -0.01141 -0.01141 2.05821 A1 2.21863 0.00163 0.00000 0.01621 0.01623 2.23486 A2 1.94726 0.00038 0.00000 -0.01787 -0.01833 1.92893 A3 1.76848 -0.00222 0.00000 0.04270 0.04283 1.81131 A4 1.92672 -0.00251 0.00000 0.00714 0.00775 1.93448 A5 2.11022 0.00000 0.00000 -0.06841 -0.06795 2.04227 A6 1.27001 0.00352 0.00000 0.01474 0.01464 1.28465 A7 2.07267 -0.00093 0.00000 -0.00668 -0.00651 2.06615 A8 2.05917 0.00137 0.00000 0.02653 0.02604 2.08520 A9 2.13979 -0.00051 0.00000 -0.02335 -0.02336 2.11644 A10 2.04818 0.00014 0.00000 0.00483 0.00473 2.05291 A11 2.13572 -0.00094 0.00000 -0.03007 -0.03040 2.10531 A12 2.08233 0.00080 0.00000 0.02903 0.02921 2.11154 A13 2.04313 0.00009 0.00000 0.00374 0.00376 2.04689 A14 2.11760 -0.00030 0.00000 0.00093 0.00090 2.11850 A15 2.12221 0.00021 0.00000 -0.00462 -0.00461 2.11760 A16 2.12350 -0.00017 0.00000 -0.00193 -0.00191 2.12159 A17 2.04212 0.00000 0.00000 0.00168 0.00164 2.04376 A18 2.11755 0.00017 0.00000 0.00019 0.00015 2.11771 A19 2.10402 0.00054 0.00000 0.00022 0.00020 2.10423 A20 2.12417 -0.00016 0.00000 -0.00228 -0.00230 2.12187 A21 2.05488 -0.00037 0.00000 0.00221 0.00219 2.05708 A22 2.09981 0.00072 0.00000 0.00259 0.00254 2.10234 A23 2.12634 -0.00026 0.00000 -0.00385 -0.00382 2.12251 A24 2.05700 -0.00046 0.00000 0.00128 0.00131 2.05831 A25 1.59626 0.00142 0.00000 -0.02461 -0.02556 1.57070 A26 2.02694 -0.00034 0.00000 -0.00279 -0.00148 2.02546 A27 1.35629 -0.00008 0.00000 0.02616 0.02592 1.38222 A28 2.09212 -0.00267 0.00000 0.00723 0.00687 2.09899 A29 2.17687 0.00313 0.00000 0.01586 0.01631 2.19318 A30 1.97779 -0.00043 0.00000 -0.02094 -0.02095 1.95684 A31 1.69452 -0.00655 0.00000 -0.03907 -0.03939 1.65513 A32 1.93061 0.00178 0.00000 -0.00326 -0.00350 1.92712 A33 1.51913 0.00029 0.00000 -0.00298 -0.00332 1.51581 A34 2.11474 0.00342 0.00000 0.00075 0.00020 2.11495 A35 2.14730 -0.00131 0.00000 -0.01188 -0.01240 2.13489 A36 1.91410 0.00012 0.00000 0.03467 0.03458 1.94868 D1 -2.45822 -0.00356 0.00000 -0.11863 -0.11882 -2.57703 D2 1.65080 -0.00117 0.00000 -0.11099 -0.11094 1.53986 D3 -0.27158 -0.00068 0.00000 -0.09938 -0.09924 -0.37081 D4 1.25826 -0.00352 0.00000 -0.13207 -0.13243 1.12583 D5 -0.91591 -0.00114 0.00000 -0.12444 -0.12455 -1.04046 D6 -2.83829 -0.00065 0.00000 -0.11282 -0.11285 -2.95114 D7 -0.78877 -0.00483 0.00000 -0.06098 -0.06184 -0.85061 D8 -2.96294 -0.00245 0.00000 -0.05335 -0.05396 -3.01690 D9 1.39787 -0.00195 0.00000 -0.04173 -0.04226 1.35561 D10 2.75977 -0.00138 0.00000 -0.02235 -0.02219 2.73757 D11 -1.30415 -0.00035 0.00000 -0.04504 -0.04477 -1.34892 D12 0.61426 0.00003 0.00000 -0.00930 -0.00929 0.60497 D13 -0.96046 -0.00167 0.00000 -0.02216 -0.02195 -0.98241 D14 1.25881 -0.00064 0.00000 -0.04486 -0.04453 1.21428 D15 -3.10597 -0.00025 0.00000 -0.00911 -0.00905 -3.11501 D16 0.85221 -0.00272 0.00000 0.00597 0.00562 0.85784 D17 3.07148 -0.00169 0.00000 -0.01673 -0.01695 3.05453 D18 -1.29330 -0.00131 0.00000 0.01902 0.01853 -1.27477 D19 0.02161 0.00011 0.00000 -0.00145 -0.00172 0.01988 D20 -2.92157 0.00001 0.00000 -0.02691 -0.02655 -2.94812 D21 3.00471 -0.00034 0.00000 -0.02749 -0.02840 2.97631 D22 0.06154 -0.00045 0.00000 -0.05295 -0.05324 0.00830 D23 3.12883 -0.00016 0.00000 -0.00459 -0.00450 3.12433 D24 -0.03610 -0.00029 0.00000 -0.00240 -0.00219 -0.03828 D25 0.15344 0.00014 0.00000 0.01787 0.01792 0.17136 D26 -3.01149 0.00002 0.00000 0.02006 0.02024 -2.99125 D27 -0.83004 0.00104 0.00000 0.00380 0.00399 -0.82606 D28 -2.91279 0.00215 0.00000 0.03739 0.03758 -2.87521 D29 0.75954 -0.00306 0.00000 -0.02690 -0.02658 0.73296 D30 2.14656 0.00053 0.00000 -0.02145 -0.02168 2.12489 D31 0.06382 0.00164 0.00000 0.01214 0.01191 0.07573 D32 -2.54704 -0.00357 0.00000 -0.05215 -0.05224 -2.59929 D33 0.00705 0.00011 0.00000 0.00217 0.00234 0.00939 D34 -3.14073 -0.00024 0.00000 -0.00879 -0.00875 3.13371 D35 2.95653 0.00001 0.00000 0.01992 0.02021 2.97674 D36 -0.19125 -0.00034 0.00000 0.00895 0.00913 -0.18212 D37 0.66757 0.00057 0.00000 0.05042 0.04875 0.71632 D38 2.78845 0.00011 0.00000 0.03283 0.03199 2.82044 D39 -0.65939 0.00011 0.00000 0.03809 0.03781 -0.62158 D40 -2.27186 0.00054 0.00000 0.02730 0.02605 -2.24581 D41 -0.15098 0.00009 0.00000 0.00972 0.00929 -0.14169 D42 2.68436 0.00009 0.00000 0.01498 0.01511 2.69947 D43 0.02117 0.00028 0.00000 0.00570 0.00568 0.02685 D44 -3.13001 0.00045 0.00000 0.00950 0.00943 -3.12058 D45 3.13837 0.00015 0.00000 0.00811 0.00821 -3.13661 D46 -0.01281 0.00031 0.00000 0.01191 0.01196 -0.00085 D47 -0.02273 -0.00016 0.00000 0.00084 0.00087 -0.02186 D48 3.13510 -0.00046 0.00000 -0.01021 -0.01025 3.12485 D49 3.12532 0.00020 0.00000 0.01227 0.01241 3.13773 D50 -0.00004 -0.00010 0.00000 0.00122 0.00130 0.00126 D51 0.00862 -0.00002 0.00000 -0.00480 -0.00490 0.00372 D52 -3.12376 -0.00018 0.00000 -0.00843 -0.00849 -3.13225 D53 3.13461 0.00027 0.00000 0.00578 0.00577 3.14038 D54 0.00223 0.00011 0.00000 0.00215 0.00219 0.00441 Item Value Threshold Converged? Maximum Force 0.016242 0.000450 NO RMS Force 0.002643 0.000300 NO Maximum Displacement 0.315561 0.001800 NO RMS Displacement 0.049471 0.001200 NO Predicted change in Energy=-2.440818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.405248 -0.203318 0.726874 2 8 0 0.923632 -0.051624 0.229683 3 8 0 -0.830436 -0.288359 2.083151 4 6 0 -2.824214 0.392699 -0.403926 5 6 0 -2.838831 -1.063779 -0.437337 6 1 0 -3.955032 2.172045 0.147570 7 6 0 -3.991788 1.083152 0.115461 8 6 0 -4.043086 -1.738862 0.032613 9 6 0 -5.119779 -1.043085 0.476165 10 6 0 -5.093810 0.401738 0.521085 11 1 0 -4.047662 -2.828199 -0.003210 12 1 0 -6.025349 -1.546809 0.812882 13 1 0 -5.978691 0.916666 0.893102 14 6 0 -1.693858 -1.766980 -0.700818 15 1 0 -1.625168 -2.816554 -0.439600 16 1 0 -0.912056 -1.465517 -1.384633 17 6 0 -1.640424 1.068299 -0.651387 18 1 0 -1.529302 2.118219 -0.399195 19 1 0 -0.954557 0.770471 -1.443315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426932 0.000000 3 O 1.423905 2.562839 0.000000 4 C 2.735935 3.826910 3.259531 0.000000 5 C 2.831626 3.952911 3.314783 1.456934 0.000000 6 H 4.310325 5.362165 4.423026 2.179213 3.472546 7 C 3.859029 5.046001 3.968249 1.452486 2.498842 8 C 4.009208 5.249181 4.077963 2.493945 1.458362 9 C 4.795296 6.129157 4.642249 2.847042 2.457160 10 C 4.731918 6.041528 4.592672 2.450875 2.855038 11 H 4.548648 5.698892 4.599373 3.468657 2.182410 12 H 5.779091 7.131903 5.494033 3.935679 3.456915 13 H 5.687289 7.001412 5.419670 3.450731 3.943469 14 C 2.478681 3.264894 3.268379 2.455619 1.369262 15 H 3.110927 3.819576 3.658913 3.426119 2.131948 16 H 2.511665 2.823979 3.663043 2.840969 2.184314 17 C 2.245500 2.933411 3.158211 1.385291 2.455148 18 H 2.814439 3.334756 3.527333 2.157369 3.441139 19 H 2.441254 2.646196 3.684086 2.172248 2.815485 6 7 8 9 10 6 H 0.000000 7 C 1.089986 0.000000 8 C 3.913586 2.823696 0.000000 9 C 3.435355 2.433794 1.356508 0.000000 10 C 2.137830 1.357685 2.434090 1.445754 0.000000 11 H 5.003374 3.913550 1.089935 2.136789 3.435375 12 H 4.307983 3.396831 2.138942 1.089574 2.179390 13 H 2.495393 2.140146 3.396887 2.179952 1.089294 14 C 4.620453 3.751007 2.461216 3.694083 4.213794 15 H 5.537071 4.595290 2.689002 4.024441 4.828229 16 H 4.983895 4.269748 3.447702 4.620168 4.960390 17 C 2.685889 2.473295 3.757764 4.223177 3.707407 18 H 2.487170 2.720307 4.624137 4.863293 4.061889 19 H 3.673987 3.428167 4.244305 4.931781 4.596548 11 12 13 14 15 11 H 0.000000 12 H 2.493834 0.000000 13 H 4.307698 2.465222 0.000000 14 C 2.674553 4.593645 5.301163 0.000000 15 H 2.461514 4.747900 5.887800 1.083770 0.000000 16 H 3.687446 5.566098 6.044308 1.081525 1.796362 17 C 4.625756 5.311349 4.607494 2.836213 3.890651 18 H 5.564709 5.925875 4.786525 3.900363 4.935870 19 H 4.958995 6.014411 5.542756 2.745273 3.784694 16 17 18 19 16 H 0.000000 17 C 2.736493 0.000000 18 H 3.767658 1.085487 0.000000 19 H 2.237162 1.089158 1.799151 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.831469 0.013924 0.354785 2 8 0 3.130025 0.052878 -0.235443 3 8 0 1.494274 0.058108 1.737483 4 6 0 -0.624847 0.653065 -0.666658 5 6 0 -0.714612 -0.798569 -0.580861 6 1 0 -1.625663 2.529630 -0.191435 7 6 0 -1.718988 1.445233 -0.132765 8 6 0 -1.917019 -1.367531 0.016898 9 6 0 -2.925406 -0.580975 0.469224 10 6 0 -2.824143 0.859322 0.395109 11 1 0 -1.978547 -2.454437 0.069893 12 1 0 -3.830506 -1.006212 0.901820 13 1 0 -3.655235 1.449698 0.778912 14 6 0 0.373495 -1.582302 -0.857746 15 1 0 0.406847 -2.610603 -0.517096 16 1 0 1.121900 -1.378525 -1.611444 17 6 0 0.572083 1.240953 -1.041859 18 1 0 0.752289 2.299541 -0.883111 19 1 0 1.187633 0.845073 -1.848482 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0232878 0.6926021 0.6441872 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2661341754 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 0.026622 0.007735 0.002644 Ang= 3.19 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) = 0.509098373885E-02 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001578946 -0.004103909 -0.002087408 2 8 0.000248421 -0.001005555 0.000415506 3 8 -0.000523137 0.001340596 -0.000177127 4 6 0.002139148 0.001748911 -0.000782530 5 6 -0.002976110 0.003414739 0.001412825 6 1 -0.000042200 -0.000050230 0.000096969 7 6 -0.001536486 -0.000431678 0.000460492 8 6 -0.001239522 0.000312181 0.000867748 9 6 0.001072415 -0.000871993 -0.000471763 10 6 0.001214472 0.000906425 -0.000223179 11 1 -0.000014626 0.000028947 0.000100560 12 1 0.000021826 -0.000024379 -0.000110206 13 1 0.000005868 0.000031464 -0.000112719 14 6 0.005483163 0.000153885 0.001918931 15 1 0.000965926 -0.000539205 -0.000858757 16 1 -0.000222914 0.000753285 -0.000092910 17 6 -0.002911490 -0.001876768 0.000088801 18 1 -0.000505010 -0.000263746 0.000131367 19 1 0.000399203 0.000477029 -0.000576601 ------------------------------------------------------------------- Cartesian Forces: Max 0.005483163 RMS 0.001432115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004346373 RMS 0.000771336 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04344 -0.00008 0.00533 0.00683 0.01152 Eigenvalues --- 0.01230 0.01439 0.01765 0.02064 0.02365 Eigenvalues --- 0.02472 0.02657 0.02740 0.02897 0.02986 Eigenvalues --- 0.03151 0.03667 0.04131 0.04551 0.04911 Eigenvalues --- 0.05144 0.05613 0.06053 0.10257 0.10512 Eigenvalues --- 0.10910 0.11202 0.11275 0.11484 0.14876 Eigenvalues --- 0.15202 0.15789 0.25143 0.25385 0.26180 Eigenvalues --- 0.26305 0.26463 0.26695 0.27646 0.28122 Eigenvalues --- 0.32348 0.37272 0.40220 0.48110 0.49560 Eigenvalues --- 0.51437 0.52532 0.53356 0.53829 0.71970 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 D39 D42 1 0.75521 -0.25919 -0.25013 0.19732 0.19710 A33 D38 D41 D37 D40 1 -0.19552 0.12969 0.12947 0.12232 0.12209 RFO step: Lambda0=2.266094707D-05 Lambda=-2.73500428D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.07652351 RMS(Int)= 0.01544895 Iteration 2 RMS(Cart)= 0.01654993 RMS(Int)= 0.00080508 Iteration 3 RMS(Cart)= 0.00035660 RMS(Int)= 0.00072390 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00072390 Iteration 1 RMS(Cart)= 0.00004146 RMS(Int)= 0.00001071 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00001123 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69651 -0.00002 0.00000 -0.00310 -0.00310 2.69341 R2 2.69079 -0.00009 0.00000 0.00379 0.00379 2.69458 R3 4.68403 -0.00435 0.00000 0.00000 0.00000 4.68403 R4 4.24338 0.00105 0.00000 -0.05240 -0.05228 4.19110 R5 2.75321 -0.00072 0.00000 -0.00917 -0.00897 2.74423 R6 2.74480 0.00043 0.00000 -0.00040 -0.00042 2.74438 R7 2.61782 -0.00291 0.00000 -0.00777 -0.00771 2.61011 R8 2.75590 0.00034 0.00000 -0.00526 -0.00527 2.75063 R9 2.58753 0.00427 0.00000 0.04195 0.04213 2.62966 R10 2.05977 -0.00005 0.00000 -0.00062 -0.00062 2.05915 R11 2.56565 -0.00138 0.00000 -0.00497 -0.00496 2.56069 R12 2.56343 -0.00136 0.00000 -0.00392 -0.00389 2.55954 R13 2.05968 -0.00003 0.00000 -0.00092 -0.00092 2.05876 R14 2.73208 0.00034 0.00000 0.00117 0.00120 2.73328 R15 2.05900 -0.00004 0.00000 -0.00007 -0.00007 2.05892 R16 2.05847 -0.00003 0.00000 0.00054 0.00054 2.05900 R17 2.04803 0.00038 0.00000 -0.00361 -0.00361 2.04442 R18 2.04379 0.00011 0.00000 0.00298 0.00298 2.04677 R19 2.05127 -0.00028 0.00000 0.00136 0.00136 2.05263 R20 2.05821 0.00054 0.00000 0.00434 0.00434 2.06255 A1 2.23486 0.00006 0.00000 -0.00376 -0.00439 2.23047 A2 1.92893 -0.00070 0.00000 -0.05992 -0.05889 1.87004 A3 1.81131 0.00063 0.00000 0.14463 0.14675 1.95806 A4 1.93448 0.00066 0.00000 0.09601 0.09663 2.03111 A5 2.04227 -0.00096 0.00000 -0.17870 -0.17383 1.86844 A6 1.28465 0.00038 0.00000 -0.00811 -0.00841 1.27624 A7 2.06615 -0.00014 0.00000 -0.00173 -0.00169 2.06446 A8 2.08520 -0.00033 0.00000 -0.01781 -0.01814 2.06706 A9 2.11644 0.00047 0.00000 0.01767 0.01785 2.13429 A10 2.05291 0.00009 0.00000 0.00969 0.00958 2.06249 A11 2.10531 -0.00005 0.00000 -0.01103 -0.01127 2.09404 A12 2.11154 -0.00004 0.00000 0.00357 0.00378 2.11532 A13 2.04689 0.00011 0.00000 0.00308 0.00309 2.04998 A14 2.11850 -0.00006 0.00000 -0.00443 -0.00449 2.11400 A15 2.11760 -0.00005 0.00000 0.00152 0.00153 2.11914 A16 2.12159 -0.00015 0.00000 -0.00827 -0.00829 2.11330 A17 2.04376 0.00013 0.00000 0.00455 0.00456 2.04832 A18 2.11771 0.00002 0.00000 0.00368 0.00369 2.12140 A19 2.10423 0.00012 0.00000 0.00149 0.00151 2.10574 A20 2.12187 -0.00011 0.00000 -0.00065 -0.00066 2.12121 A21 2.05708 -0.00001 0.00000 -0.00083 -0.00084 2.05624 A22 2.10234 0.00014 0.00000 0.00330 0.00330 2.10564 A23 2.12251 -0.00012 0.00000 -0.00167 -0.00168 2.12084 A24 2.05831 -0.00002 0.00000 -0.00161 -0.00161 2.05670 A25 1.57070 -0.00056 0.00000 -0.04641 -0.04771 1.52299 A26 2.02546 -0.00007 0.00000 0.00807 0.00986 2.03532 A27 1.38222 0.00039 0.00000 0.04518 0.04472 1.42694 A28 2.09899 0.00059 0.00000 0.03870 0.03883 2.13782 A29 2.19318 -0.00034 0.00000 -0.03518 -0.03481 2.15837 A30 1.95684 -0.00021 0.00000 -0.00793 -0.00832 1.94852 A31 1.65513 0.00005 0.00000 -0.01409 -0.01562 1.63951 A32 1.92712 0.00036 0.00000 -0.00855 -0.00829 1.91883 A33 1.51581 -0.00001 0.00000 0.07087 0.07063 1.58644 A34 2.11495 -0.00074 0.00000 -0.02610 -0.02620 2.08875 A35 2.13489 0.00067 0.00000 0.01655 0.01621 2.15110 A36 1.94868 -0.00003 0.00000 -0.00697 -0.00726 1.94141 D1 -2.57703 -0.00052 0.00000 -0.22652 -0.22556 -2.80259 D2 1.53986 -0.00085 0.00000 -0.24673 -0.24573 1.29413 D3 -0.37081 -0.00080 0.00000 -0.25803 -0.25727 -0.62808 D4 1.12583 -0.00057 0.00000 -0.26727 -0.26888 0.85695 D5 -1.04046 -0.00090 0.00000 -0.28748 -0.28905 -1.32951 D6 -2.95114 -0.00085 0.00000 -0.29879 -0.30059 3.03146 D7 -0.85061 0.00047 0.00000 -0.05664 -0.05608 -0.90669 D8 -3.01690 0.00014 0.00000 -0.07685 -0.07625 -3.09315 D9 1.35561 0.00019 0.00000 -0.08815 -0.08779 1.26782 D10 2.73757 0.00040 0.00000 -0.04292 -0.04353 2.69404 D11 -1.34892 -0.00027 0.00000 -0.08295 -0.08359 -1.43251 D12 0.60497 -0.00027 0.00000 -0.06432 -0.06494 0.54002 D13 -0.98241 0.00015 0.00000 -0.07968 -0.07901 -1.06142 D14 1.21428 -0.00052 0.00000 -0.11972 -0.11907 1.09522 D15 -3.11501 -0.00052 0.00000 -0.10108 -0.10042 3.06775 D16 0.85784 0.00122 0.00000 0.05498 0.05490 0.91273 D17 3.05453 0.00056 0.00000 0.01495 0.01484 3.06937 D18 -1.27477 0.00055 0.00000 0.03358 0.03348 -1.24128 D19 0.01988 0.00016 0.00000 -0.01660 -0.01676 0.00313 D20 -2.94812 0.00016 0.00000 -0.03130 -0.03112 -2.97924 D21 2.97631 0.00015 0.00000 -0.02575 -0.02610 2.95021 D22 0.00830 0.00015 0.00000 -0.04045 -0.04046 -0.03215 D23 3.12433 -0.00010 0.00000 -0.00157 -0.00170 3.12262 D24 -0.03828 -0.00016 0.00000 0.00763 0.00754 -0.03074 D25 0.17136 0.00000 0.00000 0.01173 0.01210 0.18346 D26 -2.99125 -0.00006 0.00000 0.02092 0.02135 -2.96990 D27 -0.82606 0.00036 0.00000 -0.02571 -0.02476 -0.85082 D28 -2.87521 0.00017 0.00000 0.00578 0.00612 -2.86909 D29 0.73296 0.00044 0.00000 0.05070 0.05094 0.78389 D30 2.12489 0.00028 0.00000 -0.03739 -0.03684 2.08805 D31 0.07573 0.00009 0.00000 -0.00590 -0.00595 0.06979 D32 -2.59929 0.00036 0.00000 0.03902 0.03887 -2.56042 D33 0.00939 -0.00005 0.00000 0.01707 0.01725 0.02664 D34 3.13371 -0.00002 0.00000 0.01493 0.01506 -3.13442 D35 2.97674 -0.00005 0.00000 0.03030 0.03023 3.00697 D36 -0.18212 -0.00002 0.00000 0.02816 0.02804 -0.15408 D37 0.71632 0.00056 0.00000 0.05746 0.05637 0.77269 D38 2.82044 0.00029 0.00000 0.04908 0.04810 2.86854 D39 -0.62158 0.00042 0.00000 0.02955 0.02924 -0.59234 D40 -2.24581 0.00055 0.00000 0.04172 0.04106 -2.20476 D41 -0.14169 0.00028 0.00000 0.03334 0.03278 -0.10891 D42 2.69947 0.00042 0.00000 0.01381 0.01392 2.71339 D43 0.02685 0.00004 0.00000 0.00219 0.00230 0.02915 D44 -3.12058 0.00012 0.00000 0.00699 0.00701 -3.11357 D45 -3.13661 -0.00002 0.00000 0.01177 0.01193 -3.12468 D46 -0.00085 0.00006 0.00000 0.01657 0.01664 0.01579 D47 -0.02186 -0.00008 0.00000 -0.00769 -0.00775 -0.02961 D48 3.12485 -0.00005 0.00000 -0.01107 -0.01111 3.11374 D49 3.13773 -0.00011 0.00000 -0.00545 -0.00546 3.13227 D50 0.00126 -0.00008 0.00000 -0.00884 -0.00882 -0.00757 D51 0.00372 0.00009 0.00000 -0.00226 -0.00228 0.00144 D52 -3.13225 0.00001 0.00000 -0.00688 -0.00682 -3.13907 D53 3.14038 0.00006 0.00000 0.00101 0.00096 3.14134 D54 0.00441 -0.00002 0.00000 -0.00361 -0.00358 0.00083 Item Value Threshold Converged? Maximum Force 0.004318 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.500563 0.001800 NO RMS Displacement 0.090239 0.001200 NO Predicted change in Energy=-2.084620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.465882 -0.215504 0.745070 2 8 0 0.914226 -0.282292 0.395363 3 8 0 -1.030933 -0.023472 2.040087 4 6 0 -2.819395 0.393106 -0.411544 5 6 0 -2.836585 -1.058559 -0.446424 6 1 0 -3.945605 2.170900 0.160062 7 6 0 -3.980281 1.082411 0.123500 8 6 0 -4.019275 -1.744025 0.053644 9 6 0 -5.088921 -1.050037 0.510560 10 6 0 -5.068930 0.395751 0.547202 11 1 0 -4.015252 -2.833157 0.027621 12 1 0 -5.987837 -1.555117 0.862602 13 1 0 -5.953297 0.907442 0.925680 14 6 0 -1.678492 -1.760160 -0.767370 15 1 0 -1.566717 -2.818125 -0.570794 16 1 0 -0.936459 -1.404114 -1.471453 17 6 0 -1.627124 1.042959 -0.664388 18 1 0 -1.519366 2.091044 -0.400281 19 1 0 -0.959534 0.771153 -1.483972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425291 0.000000 3 O 1.425913 2.560420 0.000000 4 C 2.692059 3.879070 3.063107 0.000000 5 C 2.783996 3.921707 3.242610 1.452185 0.000000 6 H 4.259769 5.448989 4.104275 2.180742 3.468019 7 C 3.797622 5.088469 3.687131 1.452263 2.493311 8 C 3.929510 5.156827 3.979503 2.494682 1.455571 9 C 4.703608 6.053138 4.456518 2.843183 2.447225 10 C 4.647669 6.023367 4.325490 2.445324 2.843532 11 H 4.468205 5.562544 4.566235 3.468675 2.182469 12 H 5.683341 7.033980 5.320085 3.931672 3.448261 13 H 5.604048 6.989963 5.132073 3.445875 3.932140 14 C 2.478681 3.202847 3.364109 2.462687 1.391557 15 H 3.117206 3.676818 3.861845 3.450590 2.173501 16 H 2.558752 2.858063 3.774389 2.810490 2.186452 17 C 2.217833 3.055785 2.967643 1.381213 2.434477 18 H 2.782412 3.491152 3.265752 2.138503 3.414263 19 H 2.487130 2.855280 3.613242 2.179932 2.819162 6 7 8 9 10 6 H 0.000000 7 C 1.089655 0.000000 8 C 3.917064 2.827567 0.000000 9 C 3.435762 2.434386 1.354449 0.000000 10 C 2.136092 1.355058 2.433930 1.446391 0.000000 11 H 5.006294 3.916897 1.089450 2.136706 3.435993 12 H 4.306678 3.396042 2.136664 1.089536 2.179393 13 H 2.492654 2.137031 3.395757 2.179724 1.089578 14 C 4.631756 3.764584 2.480643 3.710581 4.227425 15 H 5.575270 4.639129 2.749301 4.086732 4.883074 16 H 4.949498 4.241642 3.456185 4.614833 4.938805 17 C 2.706903 2.481868 3.742357 4.212502 3.705787 18 H 2.491385 2.710681 4.600364 4.841255 4.046127 19 H 3.684937 3.435951 4.248811 4.934241 4.599318 11 12 13 14 15 11 H 0.000000 12 H 2.494328 0.000000 13 H 4.307506 2.463608 0.000000 14 C 2.691427 4.611866 5.315683 0.000000 15 H 2.520644 4.816234 5.946543 1.081862 0.000000 16 H 3.710573 5.566600 6.021479 1.083104 1.791045 17 C 4.605030 5.300709 4.611123 2.805480 3.862691 18 H 5.537174 5.903947 4.776907 3.871931 4.912358 19 H 4.961187 6.016791 5.546411 2.727264 3.753063 16 17 18 19 16 H 0.000000 17 C 2.667684 0.000000 18 H 3.701799 1.086208 0.000000 19 H 2.175425 1.091454 1.797195 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.790161 0.071786 0.359206 2 8 0 3.141008 -0.132010 -0.047160 3 8 0 1.318440 0.544692 1.618995 4 6 0 -0.609076 0.556212 -0.761587 5 6 0 -0.683384 -0.870856 -0.503137 6 1 0 -1.627578 2.466149 -0.496201 7 6 0 -1.705698 1.395131 -0.311361 8 6 0 -1.856012 -1.383523 0.190261 9 6 0 -2.866573 -0.560072 0.557998 10 6 0 -2.789579 0.861453 0.302293 11 1 0 -1.894880 -2.455020 0.383357 12 1 0 -3.759069 -0.939706 1.054402 13 1 0 -3.627397 1.481633 0.619494 14 6 0 0.423953 -1.679245 -0.741349 15 1 0 0.508225 -2.681518 -0.342885 16 1 0 1.131416 -1.507403 -1.543273 17 6 0 0.587884 1.082530 -1.206588 18 1 0 0.752192 2.155428 -1.164892 19 1 0 1.189843 0.620614 -1.991159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0146010 0.7159559 0.6607464 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 338.5729327336 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997389 0.071701 0.007399 -0.004464 Ang= 8.28 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) = 0.574078667859E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004523560 -0.003228360 -0.006810418 2 8 0.000056415 0.000785989 -0.000532128 3 8 0.001254818 -0.001695893 0.001791396 4 6 -0.006592472 -0.005664189 0.000317099 5 6 0.010769282 -0.010858547 -0.004424766 6 1 0.000117366 0.000119383 -0.000176538 7 6 0.003172521 0.001056212 -0.001203097 8 6 0.002934862 -0.000647556 -0.001500926 9 6 -0.002422555 0.001862050 0.000778356 10 6 -0.002845210 -0.002088124 0.000630964 11 1 0.000093608 -0.000051893 -0.000037881 12 1 -0.000027219 0.000040461 0.000282323 13 1 0.000012845 -0.000073016 0.000258544 14 6 -0.008571415 0.013123123 0.008297344 15 1 -0.001683283 0.001265871 0.001162316 16 1 0.000026734 0.000159117 0.000860998 17 6 0.008074312 0.005565590 -0.000974297 18 1 0.000789656 0.000996310 -0.000117862 19 1 -0.000636707 -0.000666529 0.001398573 ------------------------------------------------------------------- Cartesian Forces: Max 0.013123123 RMS 0.003939265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015202098 RMS 0.002039777 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 18 19 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03787 0.00486 0.00568 0.00799 0.01113 Eigenvalues --- 0.01231 0.01383 0.01730 0.02025 0.02208 Eigenvalues --- 0.02469 0.02654 0.02739 0.02887 0.02978 Eigenvalues --- 0.03180 0.03637 0.04124 0.04538 0.05053 Eigenvalues --- 0.05126 0.05639 0.06094 0.10259 0.10515 Eigenvalues --- 0.10910 0.11262 0.11349 0.11671 0.14899 Eigenvalues --- 0.15205 0.15830 0.25142 0.25389 0.26229 Eigenvalues --- 0.26305 0.26459 0.26720 0.27648 0.28122 Eigenvalues --- 0.32203 0.37664 0.41382 0.48017 0.49560 Eigenvalues --- 0.51443 0.52775 0.53355 0.53911 0.71985 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.76640 -0.26650 -0.26004 -0.19873 0.18464 D39 D40 D41 D37 D38 1 0.17822 0.13094 0.12620 0.12453 0.11979 RFO step: Lambda0=3.006658629D-06 Lambda=-2.10204436D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04568010 RMS(Int)= 0.00168862 Iteration 2 RMS(Cart)= 0.00171906 RMS(Int)= 0.00017326 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00017325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017325 Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69341 0.00015 0.00000 0.00213 0.00213 2.69554 R2 2.69458 0.00090 0.00000 -0.00036 -0.00036 2.69423 R3 4.68403 -0.00653 0.00000 0.00000 0.00000 4.68403 R4 4.19110 -0.00146 0.00000 0.01717 0.01713 4.20823 R5 2.74423 0.00021 0.00000 0.00520 0.00513 2.74936 R6 2.74438 -0.00075 0.00000 -0.00082 -0.00084 2.74354 R7 2.61011 0.00772 0.00000 0.01130 0.01123 2.62135 R8 2.75063 -0.00085 0.00000 0.00203 0.00202 2.75265 R9 2.62966 -0.01520 0.00000 -0.03687 -0.03685 2.59281 R10 2.05915 0.00012 0.00000 0.00040 0.00040 2.05955 R11 2.56069 0.00327 0.00000 0.00426 0.00427 2.56496 R12 2.55954 0.00298 0.00000 0.00312 0.00314 2.56268 R13 2.05876 0.00005 0.00000 0.00040 0.00040 2.05917 R14 2.73328 -0.00065 0.00000 -0.00194 -0.00191 2.73137 R15 2.05892 0.00009 0.00000 0.00008 0.00008 2.05900 R16 2.05900 0.00005 0.00000 -0.00036 -0.00036 2.05864 R17 2.04442 -0.00120 0.00000 0.00013 0.00013 2.04455 R18 2.04677 -0.00049 0.00000 0.00035 0.00035 2.04712 R19 2.05263 0.00101 0.00000 0.00055 0.00055 2.05319 R20 2.06255 -0.00127 0.00000 -0.00410 -0.00410 2.05845 A1 2.23047 -0.00066 0.00000 -0.00373 -0.00383 2.22663 A2 1.87004 0.00121 0.00000 0.01366 0.01382 1.88385 A3 1.95806 -0.00151 0.00000 -0.05813 -0.05787 1.90019 A4 2.03111 -0.00095 0.00000 -0.02828 -0.02868 2.00242 A5 1.86844 0.00244 0.00000 0.07429 0.07523 1.94367 A6 1.27624 -0.00046 0.00000 0.00414 0.00382 1.28006 A7 2.06446 0.00051 0.00000 0.00039 0.00043 2.06489 A8 2.06706 -0.00110 0.00000 0.01310 0.01282 2.07989 A9 2.13429 0.00059 0.00000 -0.01272 -0.01251 2.12178 A10 2.06249 0.00009 0.00000 -0.00475 -0.00474 2.05776 A11 2.09404 -0.00022 0.00000 0.00072 0.00053 2.09457 A12 2.11532 0.00011 0.00000 0.00333 0.00348 2.11880 A13 2.04998 -0.00014 0.00000 -0.00183 -0.00181 2.04818 A14 2.11400 -0.00008 0.00000 0.00283 0.00278 2.11679 A15 2.11914 0.00022 0.00000 -0.00104 -0.00102 2.11812 A16 2.11330 0.00023 0.00000 0.00449 0.00446 2.11776 A17 2.04832 -0.00022 0.00000 -0.00297 -0.00296 2.04536 A18 2.12140 -0.00001 0.00000 -0.00150 -0.00149 2.11991 A19 2.10574 -0.00033 0.00000 -0.00114 -0.00113 2.10461 A20 2.12121 0.00027 0.00000 0.00063 0.00063 2.12183 A21 2.05624 0.00006 0.00000 0.00050 0.00050 2.05673 A22 2.10564 -0.00042 0.00000 -0.00187 -0.00187 2.10377 A23 2.12084 0.00031 0.00000 0.00095 0.00095 2.12179 A24 2.05670 0.00011 0.00000 0.00092 0.00092 2.05762 A25 1.52299 0.00464 0.00000 0.03355 0.03335 1.55634 A26 2.03532 -0.00160 0.00000 -0.01144 -0.01112 2.02420 A27 1.42694 -0.00230 0.00000 -0.03321 -0.03335 1.39359 A28 2.13782 -0.00232 0.00000 -0.01343 -0.01336 2.12446 A29 2.15837 0.00093 0.00000 0.00840 0.00866 2.16703 A30 1.94852 0.00114 0.00000 0.00798 0.00767 1.95618 A31 1.63951 -0.00105 0.00000 0.01734 0.01673 1.65624 A32 1.91883 0.00078 0.00000 0.00294 0.00310 1.92193 A33 1.58644 -0.00070 0.00000 -0.03704 -0.03705 1.54939 A34 2.08875 0.00204 0.00000 0.01052 0.01048 2.09924 A35 2.15110 -0.00174 0.00000 -0.01018 -0.01005 2.14104 A36 1.94141 0.00000 0.00000 0.00548 0.00537 1.94679 D1 -2.80259 0.00023 0.00000 0.09283 0.09302 -2.70957 D2 1.29413 0.00071 0.00000 0.09229 0.09251 1.38664 D3 -0.62808 0.00058 0.00000 0.09966 0.09961 -0.52847 D4 0.85695 0.00103 0.00000 0.12093 0.12071 0.97766 D5 -1.32951 0.00150 0.00000 0.12040 0.12020 -1.20931 D6 3.03146 0.00137 0.00000 0.12776 0.12730 -3.12443 D7 -0.90669 -0.00175 0.00000 0.02868 0.02889 -0.87779 D8 -3.09315 -0.00127 0.00000 0.02814 0.02838 -3.06476 D9 1.26782 -0.00140 0.00000 0.03551 0.03548 1.30330 D10 2.69404 -0.00162 0.00000 -0.01195 -0.01210 2.68195 D11 -1.43251 0.00040 0.00000 0.00903 0.00893 -1.42358 D12 0.54002 0.00026 0.00000 0.00059 0.00056 0.54059 D13 -1.06142 -0.00153 0.00000 0.00260 0.00250 -1.05892 D14 1.09522 0.00049 0.00000 0.02359 0.02352 1.11873 D15 3.06775 0.00035 0.00000 0.01515 0.01515 3.08290 D16 0.91273 -0.00313 0.00000 -0.04145 -0.04131 0.87142 D17 3.06937 -0.00111 0.00000 -0.02046 -0.02029 3.04908 D18 -1.24128 -0.00125 0.00000 -0.02890 -0.02865 -1.26994 D19 0.00313 0.00007 0.00000 -0.00368 -0.00366 -0.00053 D20 -2.97924 0.00024 0.00000 0.00093 0.00101 -2.97823 D21 2.95021 0.00014 0.00000 -0.00090 -0.00092 2.94930 D22 -0.03215 0.00030 0.00000 0.00370 0.00375 -0.02840 D23 3.12262 -0.00004 0.00000 0.00469 0.00464 3.12727 D24 -0.03074 -0.00008 0.00000 0.00112 0.00108 -0.02966 D25 0.18346 0.00008 0.00000 -0.00131 -0.00119 0.18227 D26 -2.96990 0.00005 0.00000 -0.00487 -0.00476 -2.97466 D27 -0.85082 0.00113 0.00000 0.02797 0.02838 -0.82244 D28 -2.86909 0.00018 0.00000 0.00922 0.00936 -2.85972 D29 0.78389 -0.00059 0.00000 -0.00617 -0.00612 0.77777 D30 2.08805 0.00119 0.00000 0.03256 0.03286 2.12091 D31 0.06979 0.00023 0.00000 0.01381 0.01384 0.08363 D32 -2.56042 -0.00054 0.00000 -0.00158 -0.00164 -2.56206 D33 0.02664 -0.00003 0.00000 0.00374 0.00377 0.03041 D34 -3.13442 0.00008 0.00000 0.00458 0.00461 -3.12981 D35 3.00697 -0.00023 0.00000 -0.00118 -0.00126 3.00571 D36 -0.15408 -0.00012 0.00000 -0.00034 -0.00042 -0.15451 D37 0.77269 -0.00036 0.00000 -0.02472 -0.02495 0.74774 D38 2.86854 0.00023 0.00000 -0.01919 -0.01937 2.84917 D39 -0.59234 -0.00059 0.00000 -0.00592 -0.00596 -0.59830 D40 -2.20476 -0.00019 0.00000 -0.01922 -0.01935 -2.22411 D41 -0.10891 0.00040 0.00000 -0.01369 -0.01377 -0.12268 D42 2.71339 -0.00041 0.00000 -0.00041 -0.00035 2.71304 D43 0.02915 0.00004 0.00000 0.00155 0.00160 0.03075 D44 -3.11357 -0.00013 0.00000 -0.00166 -0.00165 -3.11522 D45 -3.12468 0.00000 0.00000 -0.00216 -0.00212 -3.12679 D46 0.01579 -0.00017 0.00000 -0.00538 -0.00536 0.01042 D47 -0.02961 0.00001 0.00000 -0.00114 -0.00118 -0.03079 D48 3.11374 0.00018 0.00000 0.00212 0.00210 3.11585 D49 3.13227 -0.00010 0.00000 -0.00201 -0.00205 3.13022 D50 -0.00757 0.00007 0.00000 0.00125 0.00124 -0.00632 D51 0.00144 -0.00002 0.00000 -0.00162 -0.00162 -0.00018 D52 -3.13907 0.00015 0.00000 0.00148 0.00151 -3.13756 D53 3.14134 -0.00018 0.00000 -0.00476 -0.00479 3.13655 D54 0.00083 -0.00002 0.00000 -0.00166 -0.00166 -0.00082 Item Value Threshold Converged? Maximum Force 0.015063 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.240755 0.001800 NO RMS Displacement 0.045655 0.001200 NO Predicted change in Energy=-1.154676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.423291 -0.213433 0.729821 2 8 0 0.933699 -0.207564 0.290255 3 8 0 -0.903531 -0.131784 2.069744 4 6 0 -2.823043 0.389314 -0.405250 5 6 0 -2.839774 -1.065124 -0.437777 6 1 0 -3.956459 2.168835 0.140864 7 6 0 -3.991140 1.079934 0.110867 8 6 0 -4.031769 -1.744204 0.051913 9 6 0 -5.109313 -1.048320 0.492002 10 6 0 -5.089336 0.396601 0.522367 11 1 0 -4.027422 -2.833691 0.032773 12 1 0 -6.011758 -1.552124 0.836895 13 1 0 -5.977423 0.910999 0.887691 14 6 0 -1.693402 -1.758122 -0.734628 15 1 0 -1.592252 -2.812195 -0.512665 16 1 0 -0.937409 -1.414025 -1.430035 17 6 0 -1.630863 1.057222 -0.643597 18 1 0 -1.525981 2.104263 -0.373066 19 1 0 -0.955191 0.783620 -1.453009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426420 0.000000 3 O 1.425725 2.558856 0.000000 4 C 2.722224 3.866924 3.175164 0.000000 5 C 2.815681 3.937581 3.302700 1.454897 0.000000 6 H 4.301785 5.439047 4.281798 2.179351 3.469914 7 C 3.845186 5.093513 3.852115 1.451821 2.495582 8 C 3.977931 5.203262 4.056774 2.494376 1.456639 9 C 4.765752 6.104553 4.584529 2.845853 2.452667 10 C 4.710324 6.057709 4.493832 2.448797 2.849393 11 H 4.510143 5.619214 4.605242 3.468451 2.181686 12 H 5.747567 7.095494 5.443461 3.934464 3.453033 13 H 5.669008 7.026501 5.313099 3.448762 3.937863 14 C 2.478681 3.218117 3.336672 2.448685 1.372055 15 H 3.108667 3.716075 3.785206 3.431624 2.148064 16 H 2.524028 2.813536 3.727431 2.803182 2.173776 17 C 2.226898 3.008113 3.050404 1.387157 2.451159 18 H 2.793564 3.440140 3.369669 2.150455 3.431509 19 H 2.458003 2.754872 3.640113 2.177647 2.828463 6 7 8 9 10 6 H 0.000000 7 C 1.089866 0.000000 8 C 3.914774 2.825046 0.000000 9 C 3.435470 2.434140 1.356110 0.000000 10 C 2.137701 1.357317 2.433684 1.445378 0.000000 11 H 5.004197 3.914572 1.089664 2.137505 3.435425 12 H 4.307464 3.396725 2.138562 1.089577 2.178834 13 H 2.494834 2.139466 3.396203 2.179246 1.089388 14 C 4.616157 3.748203 2.467144 3.698227 4.213696 15 H 5.552228 4.614339 2.722241 4.060829 4.857701 16 H 4.941586 4.233141 3.446774 4.607901 4.932417 17 C 2.694339 2.478031 3.754473 4.221670 3.709033 18 H 2.485059 2.713015 4.611971 4.850504 4.051593 19 H 3.669722 3.427899 4.256761 4.939210 4.598156 11 12 13 14 15 11 H 0.000000 12 H 2.495319 0.000000 13 H 4.307678 2.463885 0.000000 14 C 2.682051 4.600035 5.301788 0.000000 15 H 2.495600 4.789690 5.920548 1.081929 0.000000 16 H 3.701815 5.559412 6.014925 1.083291 1.795903 17 C 4.619542 5.309687 4.610727 2.817509 3.871824 18 H 5.550252 5.912306 4.777941 3.882883 4.918887 19 H 4.973036 6.022310 5.542374 2.742531 3.770939 16 17 18 19 16 H 0.000000 17 C 2.684478 0.000000 18 H 3.720478 1.086501 0.000000 19 H 2.197837 1.089283 1.798938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.818833 0.046924 0.352384 2 8 0 3.142826 -0.080483 -0.162869 3 8 0 1.432127 0.347199 1.691407 4 6 0 -0.623538 0.599539 -0.715299 5 6 0 -0.703022 -0.841366 -0.530367 6 1 0 -1.643139 2.495072 -0.373338 7 6 0 -1.725107 1.416610 -0.239143 8 6 0 -1.887282 -1.380225 0.124581 9 6 0 -2.903387 -0.573641 0.519536 10 6 0 -2.821207 0.857381 0.333690 11 1 0 -1.929648 -2.459675 0.267266 12 1 0 -3.801256 -0.975172 0.988342 13 1 0 -3.660950 1.464103 0.670565 14 6 0 0.391298 -1.627750 -0.788437 15 1 0 0.462869 -2.642039 -0.418754 16 1 0 1.113312 -1.427586 -1.570837 17 6 0 0.577072 1.163950 -1.120490 18 1 0 0.743196 2.232500 -1.015194 19 1 0 1.185708 0.741306 -1.918908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0276550 0.6996313 0.6488544 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7332801176 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999502 -0.031114 -0.004828 0.002275 Ang= -3.62 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) = 0.465848606115E-02 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004181775 -0.003593126 -0.003556646 2 8 -0.000155028 0.000280902 -0.000422623 3 8 0.000280867 -0.000306350 -0.000185587 4 6 -0.000406870 0.000052379 0.000118621 5 6 -0.002204554 0.001579695 0.000517890 6 1 -0.000068565 0.000011297 -0.000058757 7 6 0.000344508 -0.000007378 0.000116252 8 6 -0.000073204 -0.000058883 -0.000071572 9 6 -0.000104793 -0.000033202 0.000012394 10 6 -0.000161629 0.000031033 -0.000136200 11 1 -0.000077506 -0.000021444 -0.000057504 12 1 0.000054809 -0.000046474 0.000087114 13 1 0.000042017 0.000042522 0.000065084 14 6 0.005980990 0.002842020 0.003138323 15 1 -0.000187940 -0.000161091 0.000082470 16 1 0.000302445 -0.000429951 -0.000013456 17 6 0.000632693 -0.000031716 0.000600774 18 1 -0.000058530 0.000004236 -0.000202297 19 1 0.000042064 -0.000154468 -0.000034279 ------------------------------------------------------------------- Cartesian Forces: Max 0.005980990 RMS 0.001366654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005794130 RMS 0.000659926 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 18 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03569 0.00350 0.00556 0.00776 0.01134 Eigenvalues --- 0.01231 0.01541 0.01728 0.02040 0.02366 Eigenvalues --- 0.02497 0.02653 0.02740 0.02888 0.02978 Eigenvalues --- 0.03192 0.03680 0.04105 0.04529 0.05063 Eigenvalues --- 0.05128 0.05645 0.06115 0.10260 0.10575 Eigenvalues --- 0.10910 0.11265 0.11361 0.11648 0.14902 Eigenvalues --- 0.15214 0.15835 0.25144 0.25391 0.26250 Eigenvalues --- 0.26308 0.26498 0.26727 0.27648 0.28122 Eigenvalues --- 0.32211 0.38391 0.41664 0.48191 0.49568 Eigenvalues --- 0.51447 0.52889 0.53383 0.53957 0.71990 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D32 D29 A33 D42 1 0.76917 -0.26704 -0.26295 -0.19647 0.17572 D39 D40 D37 D41 D38 1 0.16390 0.13625 0.12443 0.11855 0.10673 RFO step: Lambda0=1.774016432D-05 Lambda=-1.74776501D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01750089 RMS(Int)= 0.00034715 Iteration 2 RMS(Cart)= 0.00035156 RMS(Int)= 0.00003045 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003045 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69554 -0.00002 0.00000 0.00012 0.00012 2.69566 R2 2.69423 -0.00029 0.00000 -0.00249 -0.00249 2.69173 R3 4.68403 -0.00579 0.00000 0.00000 0.00000 4.68403 R4 4.20823 -0.00080 0.00000 0.02020 0.02021 4.22843 R5 2.74936 -0.00039 0.00000 0.00019 0.00020 2.74955 R6 2.74354 -0.00013 0.00000 0.00158 0.00158 2.74512 R7 2.62135 0.00003 0.00000 -0.00300 -0.00301 2.61834 R8 2.75265 0.00015 0.00000 0.00203 0.00203 2.75468 R9 2.59281 0.00269 0.00000 0.01094 0.01096 2.60377 R10 2.05955 0.00001 0.00000 0.00008 0.00008 2.05963 R11 2.56496 0.00012 0.00000 -0.00107 -0.00107 2.56389 R12 2.56268 0.00007 0.00000 -0.00104 -0.00104 2.56164 R13 2.05917 0.00002 0.00000 0.00020 0.00020 2.05936 R14 2.73137 0.00012 0.00000 0.00190 0.00191 2.73327 R15 2.05900 0.00000 0.00000 -0.00003 -0.00003 2.05898 R16 2.05864 0.00001 0.00000 -0.00001 -0.00001 2.05863 R17 2.04455 0.00016 0.00000 0.00180 0.00180 2.04635 R18 2.04712 0.00008 0.00000 -0.00163 -0.00163 2.04550 R19 2.05319 -0.00005 0.00000 -0.00117 -0.00117 2.05202 R20 2.05845 0.00009 0.00000 0.00127 0.00127 2.05971 A1 2.22663 0.00030 0.00000 0.00738 0.00743 2.23406 A2 1.88385 -0.00063 0.00000 0.00734 0.00736 1.89121 A3 1.90019 -0.00049 0.00000 -0.03936 -0.03927 1.86092 A4 2.00242 0.00014 0.00000 -0.01788 -0.01792 1.98451 A5 1.94367 -0.00006 0.00000 0.03686 0.03709 1.98076 A6 1.28006 0.00101 0.00000 0.00141 0.00142 1.28148 A7 2.06489 0.00007 0.00000 0.00007 0.00007 2.06496 A8 2.07989 -0.00034 0.00000 0.00078 0.00076 2.08065 A9 2.12178 0.00025 0.00000 -0.00096 -0.00095 2.12083 A10 2.05776 0.00010 0.00000 -0.00062 -0.00064 2.05712 A11 2.09457 -0.00036 0.00000 0.00457 0.00458 2.09914 A12 2.11880 0.00024 0.00000 -0.00441 -0.00441 2.11439 A13 2.04818 0.00005 0.00000 -0.00011 -0.00011 2.04806 A14 2.11679 -0.00001 0.00000 0.00031 0.00030 2.11709 A15 2.11812 -0.00004 0.00000 -0.00024 -0.00024 2.11788 A16 2.11776 -0.00007 0.00000 0.00053 0.00052 2.11827 A17 2.04536 0.00009 0.00000 0.00015 0.00015 2.04551 A18 2.11991 -0.00001 0.00000 -0.00067 -0.00067 2.11925 A19 2.10461 -0.00007 0.00000 0.00003 0.00002 2.10463 A20 2.12183 -0.00002 0.00000 -0.00014 -0.00014 2.12169 A21 2.05673 0.00008 0.00000 0.00011 0.00011 2.05685 A22 2.10377 -0.00002 0.00000 -0.00015 -0.00015 2.10362 A23 2.12179 -0.00004 0.00000 0.00003 0.00003 2.12182 A24 2.05762 0.00006 0.00000 0.00012 0.00012 2.05773 A25 1.55634 0.00009 0.00000 -0.00045 -0.00048 1.55586 A26 2.02420 -0.00008 0.00000 0.00949 0.00952 2.03373 A27 1.39359 0.00013 0.00000 -0.00190 -0.00186 1.39173 A28 2.12446 -0.00002 0.00000 -0.00927 -0.00927 2.11518 A29 2.16703 0.00012 0.00000 0.01150 0.01150 2.17854 A30 1.95618 -0.00013 0.00000 -0.00292 -0.00292 1.95326 A31 1.65624 -0.00041 0.00000 -0.00347 -0.00348 1.65276 A32 1.92193 0.00072 0.00000 0.00883 0.00883 1.93076 A33 1.54939 -0.00032 0.00000 -0.01520 -0.01521 1.53418 A34 2.09924 -0.00021 0.00000 0.00496 0.00496 2.10420 A35 2.14104 0.00023 0.00000 -0.00159 -0.00168 2.13936 A36 1.94679 0.00002 0.00000 0.00074 0.00078 1.94757 D1 -2.70957 0.00016 0.00000 0.04996 0.04997 -2.65960 D2 1.38664 0.00016 0.00000 0.05788 0.05790 1.44455 D3 -0.52847 0.00025 0.00000 0.06214 0.06216 -0.46631 D4 0.97766 0.00033 0.00000 0.05122 0.05115 1.02881 D5 -1.20931 0.00033 0.00000 0.05913 0.05908 -1.15023 D6 -3.12443 0.00042 0.00000 0.06339 0.06334 -3.06109 D7 -0.87779 0.00003 0.00000 0.00639 0.00639 -0.87140 D8 -3.06476 0.00003 0.00000 0.01431 0.01433 -3.05044 D9 1.30330 0.00012 0.00000 0.01857 0.01858 1.32189 D10 2.68195 0.00030 0.00000 0.01864 0.01865 2.70060 D11 -1.42358 0.00012 0.00000 0.02563 0.02566 -1.39793 D12 0.54059 0.00011 0.00000 0.02168 0.02164 0.56223 D13 -1.05892 0.00012 0.00000 0.02687 0.02687 -1.03206 D14 1.11873 -0.00006 0.00000 0.03386 0.03387 1.15260 D15 3.08290 -0.00007 0.00000 0.02990 0.02986 3.11276 D16 0.87142 0.00059 0.00000 0.00149 0.00148 0.87290 D17 3.04908 0.00041 0.00000 0.00848 0.00848 3.05756 D18 -1.26994 0.00040 0.00000 0.00452 0.00447 -1.26547 D19 -0.00053 0.00022 0.00000 0.00856 0.00856 0.00803 D20 -2.97823 0.00030 0.00000 0.01212 0.01214 -2.96609 D21 2.94930 0.00016 0.00000 0.00779 0.00779 2.95709 D22 -0.02840 0.00024 0.00000 0.01136 0.01138 -0.01703 D23 3.12727 -0.00007 0.00000 -0.00030 -0.00030 3.12696 D24 -0.02966 -0.00018 0.00000 -0.00371 -0.00371 -0.03337 D25 0.18227 0.00006 0.00000 0.00028 0.00028 0.18255 D26 -2.97466 -0.00005 0.00000 -0.00313 -0.00313 -2.97779 D27 -0.82244 0.00074 0.00000 -0.00365 -0.00365 -0.82608 D28 -2.85972 0.00022 0.00000 -0.01396 -0.01397 -2.87369 D29 0.77777 0.00011 0.00000 -0.02417 -0.02416 0.75361 D30 2.12091 0.00065 0.00000 -0.00431 -0.00431 2.11660 D31 0.08363 0.00014 0.00000 -0.01463 -0.01463 0.06900 D32 -2.56206 0.00003 0.00000 -0.02484 -0.02483 -2.58689 D33 0.03041 -0.00014 0.00000 -0.00947 -0.00947 0.02094 D34 -3.12981 -0.00005 0.00000 -0.00934 -0.00934 -3.13915 D35 3.00571 -0.00028 0.00000 -0.01220 -0.01219 2.99352 D36 -0.15451 -0.00019 0.00000 -0.01207 -0.01207 -0.16657 D37 0.74774 0.00011 0.00000 -0.00541 -0.00544 0.74230 D38 2.84917 0.00006 0.00000 0.00269 0.00266 2.85183 D39 -0.59830 -0.00009 0.00000 -0.00083 -0.00082 -0.59911 D40 -2.22411 0.00021 0.00000 -0.00212 -0.00213 -2.22624 D41 -0.12268 0.00017 0.00000 0.00598 0.00597 -0.11671 D42 2.71304 0.00002 0.00000 0.00247 0.00249 2.71553 D43 0.03075 0.00005 0.00000 -0.00080 -0.00080 0.02995 D44 -3.11522 0.00002 0.00000 -0.00274 -0.00274 -3.11796 D45 -3.12679 -0.00006 0.00000 -0.00434 -0.00435 -3.13114 D46 0.01042 -0.00009 0.00000 -0.00628 -0.00628 0.00414 D47 -0.03079 0.00001 0.00000 0.00513 0.00513 -0.02566 D48 3.11585 0.00011 0.00000 0.00577 0.00577 3.12162 D49 3.13022 -0.00009 0.00000 0.00499 0.00499 3.13521 D50 -0.00632 0.00001 0.00000 0.00563 0.00563 -0.00070 D51 -0.00018 0.00004 0.00000 0.00015 0.00015 -0.00003 D52 -3.13756 0.00007 0.00000 0.00201 0.00201 -3.13554 D53 3.13655 -0.00005 0.00000 -0.00047 -0.00047 3.13608 D54 -0.00082 -0.00002 0.00000 0.00140 0.00140 0.00057 Item Value Threshold Converged? Maximum Force 0.002783 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.104028 0.001800 NO RMS Displacement 0.017501 0.001200 NO Predicted change in Energy=-8.108871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.423761 -0.211578 0.735965 2 8 0 0.923419 -0.153320 0.270597 3 8 0 -0.888406 -0.186833 2.082227 4 6 0 -2.824101 0.392580 -0.407547 5 6 0 -2.839547 -1.061994 -0.439233 6 1 0 -3.957637 2.171820 0.142050 7 6 0 -3.991674 1.082843 0.112569 8 6 0 -4.034747 -1.741366 0.045408 9 6 0 -5.110389 -1.046196 0.489566 10 6 0 -5.089167 0.399618 0.524254 11 1 0 -4.033736 -2.830811 0.018957 12 1 0 -6.012264 -1.550428 0.835282 13 1 0 -5.975321 0.913684 0.894684 14 6 0 -1.688458 -1.762754 -0.726313 15 1 0 -1.603298 -2.818286 -0.499977 16 1 0 -0.919658 -1.433651 -1.413547 17 6 0 -1.635071 1.061637 -0.649120 18 1 0 -1.530552 2.111732 -0.393150 19 1 0 -0.951292 0.773506 -1.447508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426483 0.000000 3 O 1.424404 2.562388 0.000000 4 C 2.726583 3.847309 3.206494 0.000000 5 C 2.817857 3.935665 3.306149 1.455001 0.000000 6 H 4.303673 5.408097 4.329863 2.180059 3.470672 7 C 3.846316 5.070622 3.888689 1.452656 2.496439 8 C 3.982002 5.211143 4.057668 2.494906 1.457712 9 C 4.766737 6.103443 4.593498 2.846402 2.453495 10 C 4.710031 6.043283 4.518584 2.449250 2.850510 11 H 4.517344 5.639651 4.597913 3.469204 2.182828 12 H 5.747500 7.097498 5.446852 3.935008 3.453851 13 H 5.666676 7.008608 5.338361 3.449281 3.938999 14 C 2.478681 3.225835 3.318359 2.456982 1.377855 15 H 3.116695 3.752349 3.755449 3.436359 2.148619 16 H 2.521860 2.805801 3.711599 2.823837 2.184809 17 C 2.237590 2.977897 3.094582 1.385564 2.450434 18 H 2.810277 3.404849 3.438494 2.151502 3.433385 19 H 2.452801 2.706554 3.658583 2.175784 2.819784 6 7 8 9 10 6 H 0.000000 7 C 1.089907 0.000000 8 C 3.915138 2.825336 0.000000 9 C 3.435874 2.434432 1.355560 0.000000 10 C 2.137086 1.356751 2.434113 1.446387 0.000000 11 H 5.004724 3.915000 1.089767 2.136705 3.435831 12 H 4.307806 3.396943 2.137974 1.089563 2.179800 13 H 2.494075 2.138966 3.396525 2.180219 1.089381 14 C 4.624294 3.755788 2.470036 3.701544 4.219548 15 H 5.554842 4.615015 2.714617 4.052059 4.853374 16 H 4.964738 4.254298 3.453551 4.618895 4.949824 17 C 2.693097 2.476731 3.754682 4.221067 3.707540 18 H 2.486120 2.715048 4.616242 4.854579 4.054221 19 H 3.676967 3.431246 4.249831 4.935753 4.598874 11 12 13 14 15 11 H 0.000000 12 H 2.494062 0.000000 13 H 4.307887 2.465104 0.000000 14 C 2.682629 4.602060 5.307366 0.000000 15 H 2.485252 4.778009 5.915003 1.082879 0.000000 16 H 3.701568 5.568259 6.033045 1.082429 1.794209 17 C 4.620723 5.309064 4.609012 2.825950 3.882918 18 H 5.555583 5.916605 4.780147 3.891988 4.931712 19 H 4.964180 6.018740 5.544941 2.737910 3.771457 16 17 18 19 16 H 0.000000 17 C 2.706035 0.000000 18 H 3.739538 1.085884 0.000000 19 H 2.207645 1.089952 1.799461 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.818877 0.036921 0.358946 2 8 0 3.133338 -0.033366 -0.190696 3 8 0 1.446436 0.253493 1.716633 4 6 0 -0.623457 0.617565 -0.705061 5 6 0 -0.704770 -0.826821 -0.549610 6 1 0 -1.638743 2.507912 -0.319781 7 6 0 -1.722402 1.427011 -0.207742 8 6 0 -1.893697 -1.377441 0.089291 9 6 0 -2.905847 -0.577383 0.505227 10 6 0 -2.818961 0.858399 0.353517 11 1 0 -1.942240 -2.460248 0.202269 12 1 0 -3.803951 -0.987031 0.966472 13 1 0 -3.655079 1.459977 0.708145 14 6 0 0.392800 -1.616744 -0.813895 15 1 0 0.446457 -2.638788 -0.460097 16 1 0 1.127831 -1.416306 -1.582796 17 6 0 0.575052 1.188604 -1.101646 18 1 0 0.742344 2.255570 -0.988767 19 1 0 1.190855 0.768019 -1.896562 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0188722 0.6983380 0.6491221 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5686201364 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.012999 -0.000473 0.000456 Ang= -1.49 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) = 0.465163881722E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002912565 -0.003710231 -0.003814709 2 8 0.000079405 -0.000222529 0.000149215 3 8 -0.000077970 0.000291856 0.000117899 4 6 0.000455138 0.000067372 0.000303604 5 6 0.003194812 -0.002246428 -0.000732144 6 1 0.000038562 -0.000012934 0.000018868 7 6 0.000136734 0.000025496 -0.000313108 8 6 0.000656631 0.000019867 -0.000392004 9 6 -0.000244595 0.000446140 0.000093237 10 6 -0.000139610 -0.000378547 0.000157257 11 1 0.000059251 0.000018042 0.000038984 12 1 -0.000016431 0.000027614 -0.000009033 13 1 -0.000015028 -0.000026794 -0.000011199 14 6 -0.000538785 0.005337743 0.004135339 15 1 -0.000006943 0.000281142 0.000151314 16 1 -0.000260497 0.000332799 0.000062545 17 6 -0.000463130 -0.000386088 -0.000144696 18 1 0.000063927 -0.000086250 0.000137788 19 1 -0.000008907 0.000221730 0.000050841 ------------------------------------------------------------------- Cartesian Forces: Max 0.005337743 RMS 0.001330339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005324350 RMS 0.000681939 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 18 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03350 0.00487 0.00550 0.00808 0.01122 Eigenvalues --- 0.01231 0.01543 0.01738 0.02045 0.02354 Eigenvalues --- 0.02494 0.02654 0.02740 0.02898 0.02978 Eigenvalues --- 0.03193 0.03683 0.04105 0.04527 0.05052 Eigenvalues --- 0.05123 0.05641 0.06114 0.10257 0.10580 Eigenvalues --- 0.10910 0.11265 0.11350 0.11652 0.14900 Eigenvalues --- 0.15231 0.15837 0.25144 0.25394 0.26258 Eigenvalues --- 0.26320 0.26538 0.26727 0.27650 0.28122 Eigenvalues --- 0.32298 0.38981 0.41932 0.48717 0.49578 Eigenvalues --- 0.51451 0.52969 0.53468 0.54064 0.72011 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D29 D32 A33 D42 1 0.77046 -0.27385 -0.27354 -0.20257 0.17398 D39 D40 D37 D41 A6 1 0.15280 0.13163 0.11046 0.10897 -0.10256 RFO step: Lambda0=1.068092633D-06 Lambda=-7.79486631D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00798305 RMS(Int)= 0.00008527 Iteration 2 RMS(Cart)= 0.00008598 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000743 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69566 0.00002 0.00000 -0.00001 -0.00001 2.69565 R2 2.69173 0.00014 0.00000 0.00047 0.00047 2.69221 R3 4.68403 -0.00532 0.00000 0.00000 0.00000 4.68403 R4 4.22843 -0.00048 0.00000 -0.00451 -0.00451 4.22392 R5 2.74955 -0.00033 0.00000 0.00059 0.00059 2.75015 R6 2.74512 -0.00013 0.00000 -0.00056 -0.00056 2.74456 R7 2.61834 -0.00089 0.00000 -0.00048 -0.00048 2.61786 R8 2.75468 -0.00052 0.00000 -0.00066 -0.00066 2.75401 R9 2.60377 -0.00412 0.00000 -0.00858 -0.00858 2.59519 R10 2.05963 -0.00001 0.00000 0.00001 0.00001 2.05964 R11 2.56389 0.00018 0.00000 0.00044 0.00044 2.56433 R12 2.56164 0.00034 0.00000 0.00064 0.00064 2.56227 R13 2.05936 -0.00002 0.00000 -0.00001 -0.00001 2.05935 R14 2.73327 -0.00032 0.00000 -0.00096 -0.00096 2.73231 R15 2.05898 0.00000 0.00000 -0.00001 -0.00001 2.05897 R16 2.05863 0.00000 0.00000 0.00000 0.00000 2.05864 R17 2.04635 -0.00024 0.00000 -0.00052 -0.00052 2.04582 R18 2.04550 -0.00012 0.00000 0.00068 0.00068 2.04617 R19 2.05202 -0.00004 0.00000 0.00031 0.00031 2.05233 R20 2.05971 -0.00010 0.00000 -0.00056 -0.00056 2.05916 A1 2.23406 -0.00004 0.00000 -0.00075 -0.00076 2.23331 A2 1.89121 0.00005 0.00000 -0.01122 -0.01120 1.88002 A3 1.86092 0.00003 0.00000 0.01238 0.01240 1.87332 A4 1.98451 -0.00003 0.00000 0.01383 0.01385 1.99836 A5 1.98076 -0.00005 0.00000 -0.01386 -0.01382 1.96694 A6 1.28148 0.00012 0.00000 -0.00041 -0.00040 1.28108 A7 2.06496 0.00012 0.00000 0.00010 0.00010 2.06506 A8 2.08065 -0.00053 0.00000 0.00022 0.00023 2.08088 A9 2.12083 0.00043 0.00000 0.00021 0.00020 2.12103 A10 2.05712 0.00002 0.00000 -0.00053 -0.00053 2.05660 A11 2.09914 0.00032 0.00000 -0.00019 -0.00019 2.09896 A12 2.11439 -0.00035 0.00000 0.00073 0.00072 2.11511 A13 2.04806 0.00000 0.00000 -0.00014 -0.00015 2.04792 A14 2.11709 -0.00006 0.00000 0.00024 0.00024 2.11733 A15 2.11788 0.00006 0.00000 -0.00008 -0.00008 2.11780 A16 2.11827 0.00004 0.00000 0.00048 0.00048 2.11876 A17 2.04551 -0.00006 0.00000 -0.00029 -0.00029 2.04522 A18 2.11925 0.00003 0.00000 -0.00018 -0.00018 2.11907 A19 2.10463 -0.00003 0.00000 -0.00011 -0.00011 2.10452 A20 2.12169 0.00004 0.00000 0.00000 0.00000 2.12169 A21 2.05685 -0.00002 0.00000 0.00011 0.00011 2.05696 A22 2.10362 -0.00008 0.00000 -0.00017 -0.00017 2.10345 A23 2.12182 0.00007 0.00000 0.00003 0.00003 2.12185 A24 2.05773 0.00001 0.00000 0.00014 0.00014 2.05788 A25 1.55586 0.00078 0.00000 0.00172 0.00172 1.55758 A26 2.03373 -0.00055 0.00000 -0.00441 -0.00441 2.02932 A27 1.39173 -0.00020 0.00000 -0.00277 -0.00276 1.38897 A28 2.11518 -0.00036 0.00000 0.00186 0.00186 2.11705 A29 2.17854 0.00013 0.00000 -0.00262 -0.00262 2.17591 A30 1.95326 0.00021 0.00000 0.00193 0.00192 1.95518 A31 1.65276 -0.00065 0.00000 -0.00013 -0.00014 1.65262 A32 1.93076 0.00039 0.00000 -0.00307 -0.00307 1.92769 A33 1.53418 0.00004 0.00000 0.00389 0.00388 1.53806 A34 2.10420 0.00025 0.00000 -0.00106 -0.00106 2.10313 A35 2.13936 -0.00004 0.00000 0.00232 0.00231 2.14168 A36 1.94757 -0.00010 0.00000 -0.00130 -0.00129 1.94628 D1 -2.65960 -0.00025 0.00000 -0.01567 -0.01566 -2.67526 D2 1.44455 -0.00012 0.00000 -0.01742 -0.01740 1.42714 D3 -0.46631 -0.00027 0.00000 -0.01836 -0.01835 -0.48466 D4 1.02881 -0.00020 0.00000 -0.01757 -0.01758 1.01122 D5 -1.15023 -0.00007 0.00000 -0.01931 -0.01932 -1.16956 D6 -3.06109 -0.00023 0.00000 -0.02025 -0.02027 -3.08136 D7 -0.87140 -0.00020 0.00000 0.00017 0.00017 -0.87123 D8 -3.05044 -0.00007 0.00000 -0.00158 -0.00157 -3.05201 D9 1.32189 -0.00022 0.00000 -0.00252 -0.00252 1.31937 D10 2.70060 -0.00009 0.00000 -0.01611 -0.01613 2.68448 D11 -1.39793 0.00000 0.00000 -0.01850 -0.01851 -1.41644 D12 0.56223 -0.00005 0.00000 -0.01873 -0.01874 0.54349 D13 -1.03206 -0.00018 0.00000 -0.01857 -0.01856 -1.05062 D14 1.15260 -0.00010 0.00000 -0.02096 -0.02095 1.13166 D15 3.11276 -0.00014 0.00000 -0.02118 -0.02117 3.09158 D16 0.87290 -0.00016 0.00000 -0.00120 -0.00120 0.87170 D17 3.05756 -0.00008 0.00000 -0.00358 -0.00358 3.05398 D18 -1.26547 -0.00012 0.00000 -0.00381 -0.00381 -1.26928 D19 0.00803 0.00013 0.00000 -0.00016 -0.00015 0.00787 D20 -2.96609 0.00023 0.00000 -0.00028 -0.00028 -2.96637 D21 2.95709 0.00023 0.00000 0.00287 0.00287 2.95996 D22 -0.01703 0.00033 0.00000 0.00275 0.00275 -0.01428 D23 3.12696 -0.00006 0.00000 -0.00023 -0.00024 3.12673 D24 -0.03337 -0.00008 0.00000 0.00064 0.00064 -0.03273 D25 0.18255 -0.00005 0.00000 -0.00334 -0.00334 0.17921 D26 -2.97779 -0.00007 0.00000 -0.00247 -0.00247 -2.98025 D27 -0.82608 0.00039 0.00000 -0.00180 -0.00180 -0.82788 D28 -2.87369 0.00027 0.00000 0.00249 0.00249 -2.87120 D29 0.75361 0.00002 0.00000 0.00294 0.00295 0.75656 D30 2.11660 0.00045 0.00000 0.00132 0.00132 2.11793 D31 0.06900 0.00033 0.00000 0.00560 0.00560 0.07460 D32 -2.58689 0.00008 0.00000 0.00606 0.00606 -2.58082 D33 0.02094 -0.00009 0.00000 0.00016 0.00016 0.02110 D34 -3.13915 -0.00001 0.00000 0.00065 0.00065 -3.13849 D35 2.99352 -0.00012 0.00000 0.00020 0.00020 2.99371 D36 -0.16657 -0.00004 0.00000 0.00069 0.00069 -0.16588 D37 0.74230 0.00026 0.00000 -0.00263 -0.00264 0.73967 D38 2.85183 0.00001 0.00000 -0.00617 -0.00617 2.84566 D39 -0.59911 -0.00003 0.00000 -0.00093 -0.00093 -0.60004 D40 -2.22624 0.00033 0.00000 -0.00264 -0.00264 -2.22888 D41 -0.11671 0.00008 0.00000 -0.00617 -0.00618 -0.12288 D42 2.71553 0.00004 0.00000 -0.00094 -0.00094 2.71459 D43 0.02995 -0.00002 0.00000 -0.00110 -0.00110 0.02885 D44 -3.11796 0.00003 0.00000 -0.00024 -0.00024 -3.11820 D45 -3.13114 -0.00005 0.00000 -0.00019 -0.00019 -3.13133 D46 0.00414 0.00000 0.00000 0.00067 0.00067 0.00481 D47 -0.02566 -0.00001 0.00000 -0.00061 -0.00061 -0.02627 D48 3.12162 0.00003 0.00000 -0.00046 -0.00046 3.12116 D49 3.13521 -0.00009 0.00000 -0.00112 -0.00112 3.13409 D50 -0.00070 -0.00005 0.00000 -0.00097 -0.00097 -0.00167 D51 -0.00003 0.00007 0.00000 0.00109 0.00109 0.00106 D52 -3.13554 0.00002 0.00000 0.00026 0.00026 -3.13528 D53 3.13608 0.00003 0.00000 0.00094 0.00094 3.13703 D54 0.00057 -0.00002 0.00000 0.00012 0.00012 0.00069 Item Value Threshold Converged? Maximum Force 0.004045 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.059616 0.001800 NO RMS Displacement 0.007984 0.001200 NO Predicted change in Energy=-3.862827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.423136 -0.210806 0.734315 2 8 0 0.924672 -0.180159 0.268147 3 8 0 -0.886262 -0.155286 2.080447 4 6 0 -2.823158 0.391452 -0.405230 5 6 0 -2.838787 -1.063377 -0.439401 6 1 0 -3.956420 2.169906 0.146073 7 6 0 -3.990915 1.080993 0.114605 8 6 0 -4.034592 -1.742551 0.042964 9 6 0 -5.110874 -1.047755 0.487184 10 6 0 -5.089086 0.397471 0.524755 11 1 0 -4.033702 -2.831962 0.015353 12 1 0 -6.013326 -1.552393 0.830787 13 1 0 -5.975357 0.911314 0.895221 14 6 0 -1.691218 -1.761285 -0.725768 15 1 0 -1.602287 -2.815660 -0.496833 16 1 0 -0.923471 -1.428875 -1.413151 17 6 0 -1.634897 1.060984 -0.647826 18 1 0 -1.530338 2.110207 -0.387647 19 1 0 -0.952506 0.777982 -1.448829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426478 0.000000 3 O 1.424654 2.562134 0.000000 4 C 2.724222 3.850507 3.198293 0.000000 5 C 2.817775 3.929927 3.314607 1.455314 0.000000 6 H 4.300920 5.418743 4.309779 2.179705 3.470734 7 C 3.844715 5.077113 3.877085 1.452361 2.496526 8 C 3.983319 5.204429 4.072191 2.494479 1.457362 9 C 4.768275 6.101518 4.602428 2.846290 2.453810 10 C 4.710096 6.046883 4.515468 2.449355 2.850880 11 H 4.519243 5.628627 4.619047 3.468820 2.182319 12 H 5.749730 7.094745 5.458970 3.934901 3.454014 13 H 5.666763 7.013910 5.333037 3.449317 3.939376 14 C 2.478681 3.214142 3.331971 2.453224 1.373316 15 H 3.113099 3.730494 3.772619 3.432854 2.145397 16 H 2.519055 2.793150 3.718688 2.817500 2.179499 17 C 2.235202 2.988451 3.079487 1.385311 2.450653 18 H 2.805673 3.420953 3.411566 2.150769 3.433126 19 H 2.454395 2.718425 3.651187 2.176659 2.822695 6 7 8 9 10 6 H 0.000000 7 C 1.089913 0.000000 8 C 3.914596 2.824791 0.000000 9 C 3.435471 2.434069 1.355897 0.000000 10 C 2.137254 1.356983 2.433881 1.445879 0.000000 11 H 5.004173 3.914448 1.089761 2.136895 3.435487 12 H 4.307575 3.396731 2.138273 1.089561 2.179414 13 H 2.494269 2.139196 3.396456 2.179857 1.089383 14 C 4.620120 3.751450 2.466314 3.697895 4.215394 15 H 5.550778 4.611215 2.712757 4.050181 4.850322 16 H 4.957942 4.247669 3.449310 4.614204 4.944024 17 C 2.692481 2.476393 3.754402 4.221071 3.707643 18 H 2.484813 2.714033 4.615242 4.853688 4.053471 19 H 3.674870 3.430463 4.251799 4.936951 4.599035 11 12 13 14 15 11 H 0.000000 12 H 2.494222 0.000000 13 H 4.307704 2.464842 0.000000 14 C 2.680083 4.598600 5.303229 0.000000 15 H 2.484830 4.776577 5.912012 1.082602 0.000000 16 H 3.699029 5.563915 6.027157 1.082787 1.795440 17 C 4.620508 5.309112 4.609011 2.823906 3.879720 18 H 5.554663 5.915776 4.779256 3.889557 4.927603 19 H 4.966819 6.019900 5.544491 2.741603 3.773960 16 17 18 19 16 H 0.000000 17 C 2.700231 0.000000 18 H 3.734307 1.086046 0.000000 19 H 2.207336 1.089658 1.798561 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.819086 0.043151 0.357168 2 8 0 3.132952 -0.061501 -0.188400 3 8 0 1.449391 0.308369 1.707214 4 6 0 -0.622996 0.606861 -0.710471 5 6 0 -0.704049 -0.835896 -0.537775 6 1 0 -1.638740 2.501286 -0.349180 7 6 0 -1.722523 1.421788 -0.224379 8 6 0 -1.893488 -1.378363 0.106328 9 6 0 -2.906631 -0.573476 0.511486 10 6 0 -2.819629 0.859931 0.343140 11 1 0 -1.941762 -2.459673 0.232894 12 1 0 -3.805293 -0.977855 0.976273 13 1 0 -3.656130 1.465714 0.689620 14 6 0 0.390523 -1.625770 -0.790773 15 1 0 0.448600 -2.641574 -0.420910 16 1 0 1.124554 -1.432200 -1.562884 17 6 0 0.574455 1.173328 -1.115829 18 1 0 0.741572 2.241521 -1.013208 19 1 0 1.189106 0.747006 -1.908172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0213811 0.6987267 0.6487574 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6248133676 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008073 -0.000145 0.000033 Ang= 0.93 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) = 0.461572870819E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002825785 -0.003630540 -0.003407168 2 8 0.000016592 0.000011009 0.000049375 3 8 -0.000005649 0.000040881 0.000066264 4 6 -0.000017591 0.000152140 -0.000178340 5 6 -0.000526713 0.000219415 0.000285885 6 1 0.000009340 0.000000924 0.000019090 7 6 -0.000052187 0.000044573 -0.000030455 8 6 -0.000138466 -0.000017959 0.000063905 9 6 0.000055956 -0.000066143 0.000002685 10 6 0.000010374 0.000022897 0.000010727 11 1 -0.000001787 0.000000286 0.000006600 12 1 -0.000006096 -0.000000146 -0.000014447 13 1 -0.000003696 0.000000818 -0.000008425 14 6 0.003384010 0.003202406 0.003203647 15 1 0.000070828 -0.000064652 -0.000081892 16 1 0.000025074 0.000016190 -0.000003533 17 6 0.000016825 0.000083170 -0.000044134 18 1 -0.000001172 -0.000007857 0.000060626 19 1 -0.000009855 -0.000007412 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630540 RMS 0.001070207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005001117 RMS 0.000510070 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 18 19 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03421 0.00349 0.00653 0.00867 0.01150 Eigenvalues --- 0.01237 0.01409 0.01765 0.02063 0.02396 Eigenvalues --- 0.02507 0.02655 0.02740 0.02875 0.02983 Eigenvalues --- 0.03182 0.03698 0.04080 0.04514 0.05063 Eigenvalues --- 0.05149 0.05613 0.06134 0.10256 0.10609 Eigenvalues --- 0.10910 0.11265 0.11374 0.11700 0.14904 Eigenvalues --- 0.15244 0.15847 0.25145 0.25395 0.26268 Eigenvalues --- 0.26323 0.26575 0.26738 0.27650 0.28122 Eigenvalues --- 0.32386 0.39480 0.42554 0.49010 0.49595 Eigenvalues --- 0.51458 0.53085 0.53551 0.54249 0.72046 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D29 D32 A33 D42 1 0.76814 -0.28435 -0.27625 -0.19928 0.16691 D39 D40 D37 A6 D41 1 0.14848 0.12614 0.10772 -0.10288 0.10177 RFO step: Lambda0=1.795775764D-09 Lambda=-4.11588001D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232359 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69565 0.00000 0.00000 0.00000 0.00000 2.69565 R2 2.69221 0.00007 0.00000 0.00031 0.00031 2.69252 R3 4.68403 -0.00500 0.00000 0.00000 0.00000 4.68403 R4 4.22392 -0.00013 0.00000 0.00106 0.00106 4.22498 R5 2.75015 -0.00021 0.00000 0.00016 0.00016 2.75031 R6 2.74456 0.00004 0.00000 0.00013 0.00013 2.74469 R7 2.61786 -0.00021 0.00000 0.00049 0.00049 2.61835 R8 2.75401 0.00009 0.00000 -0.00006 -0.00006 2.75395 R9 2.59519 0.00062 0.00000 0.00203 0.00203 2.59722 R10 2.05964 0.00000 0.00000 -0.00001 -0.00001 2.05963 R11 2.56433 0.00003 0.00000 -0.00001 -0.00001 2.56431 R12 2.56227 -0.00006 0.00000 -0.00018 -0.00018 2.56210 R13 2.05935 0.00000 0.00000 -0.00003 -0.00003 2.05932 R14 2.73231 0.00007 0.00000 0.00017 0.00017 2.73248 R15 2.05897 0.00000 0.00000 0.00001 0.00001 2.05898 R16 2.05864 0.00000 0.00000 0.00002 0.00002 2.05865 R17 2.04582 0.00005 0.00000 -0.00016 -0.00016 2.04566 R18 2.04617 0.00002 0.00000 0.00017 0.00017 2.04635 R19 2.05233 0.00001 0.00000 0.00011 0.00011 2.05244 R20 2.05916 0.00000 0.00000 -0.00023 -0.00023 2.05893 A1 2.23331 0.00007 0.00000 -0.00085 -0.00085 2.23246 A2 1.88002 -0.00022 0.00000 -0.00107 -0.00107 1.87895 A3 1.87332 -0.00013 0.00000 0.00311 0.00312 1.87643 A4 1.99836 0.00003 0.00000 0.00259 0.00259 2.00095 A5 1.96694 -0.00012 0.00000 -0.00324 -0.00324 1.96370 A6 1.28108 0.00058 0.00000 -0.00017 -0.00017 1.28091 A7 2.06506 0.00001 0.00000 -0.00034 -0.00034 2.06472 A8 2.08088 -0.00034 0.00000 0.00032 0.00032 2.08120 A9 2.12103 0.00031 0.00000 -0.00011 -0.00011 2.12093 A10 2.05660 0.00008 0.00000 0.00051 0.00051 2.05711 A11 2.09896 -0.00021 0.00000 -0.00100 -0.00100 2.09796 A12 2.11511 0.00012 0.00000 0.00082 0.00082 2.11593 A13 2.04792 0.00002 0.00000 0.00002 0.00002 2.04794 A14 2.11733 -0.00004 0.00000 -0.00008 -0.00008 2.11724 A15 2.11780 0.00002 0.00000 0.00007 0.00007 2.11787 A16 2.11876 -0.00006 0.00000 -0.00034 -0.00034 2.11842 A17 2.04522 0.00003 0.00000 0.00008 0.00008 2.04530 A18 2.11907 0.00003 0.00000 0.00025 0.00025 2.11932 A19 2.10452 -0.00001 0.00000 0.00005 0.00005 2.10457 A20 2.12169 0.00000 0.00000 0.00004 0.00004 2.12173 A21 2.05696 0.00000 0.00000 -0.00009 -0.00009 2.05687 A22 2.10345 0.00002 0.00000 0.00020 0.00020 2.10364 A23 2.12185 -0.00001 0.00000 -0.00007 -0.00007 2.12178 A24 2.05788 -0.00001 0.00000 -0.00012 -0.00012 2.05775 A25 1.55758 0.00040 0.00000 -0.00031 -0.00031 1.55727 A26 2.02932 -0.00029 0.00000 -0.00019 -0.00019 2.02913 A27 1.38897 -0.00002 0.00000 0.00063 0.00063 1.38959 A28 2.11705 -0.00009 0.00000 0.00170 0.00170 2.11875 A29 2.17591 0.00008 0.00000 -0.00171 -0.00171 2.17421 A30 1.95518 -0.00002 0.00000 -0.00022 -0.00022 1.95496 A31 1.65262 -0.00038 0.00000 0.00066 0.00065 1.65328 A32 1.92769 0.00051 0.00000 -0.00087 -0.00087 1.92682 A33 1.53806 -0.00023 0.00000 -0.00006 -0.00006 1.53800 A34 2.10313 -0.00008 0.00000 -0.00096 -0.00096 2.10218 A35 2.14168 0.00014 0.00000 0.00021 0.00020 2.14188 A36 1.94628 0.00001 0.00000 0.00090 0.00090 1.94718 D1 -2.67526 -0.00009 0.00000 -0.00467 -0.00467 -2.67993 D2 1.42714 -0.00013 0.00000 -0.00640 -0.00640 1.42075 D3 -0.48466 -0.00010 0.00000 -0.00644 -0.00644 -0.49111 D4 1.01122 0.00006 0.00000 -0.00522 -0.00522 1.00600 D5 -1.16956 0.00002 0.00000 -0.00695 -0.00695 -1.17650 D6 -3.08136 0.00005 0.00000 -0.00699 -0.00699 -3.08835 D7 -0.87123 -0.00003 0.00000 -0.00112 -0.00112 -0.87235 D8 -3.05201 -0.00007 0.00000 -0.00285 -0.00285 -3.05486 D9 1.31937 -0.00004 0.00000 -0.00289 -0.00289 1.31648 D10 2.68448 0.00022 0.00000 -0.00224 -0.00224 2.68223 D11 -1.41644 0.00011 0.00000 -0.00330 -0.00330 -1.41974 D12 0.54349 0.00010 0.00000 -0.00245 -0.00245 0.54104 D13 -1.05062 0.00003 0.00000 -0.00364 -0.00364 -1.05426 D14 1.13166 -0.00007 0.00000 -0.00470 -0.00470 1.12696 D15 3.09158 -0.00009 0.00000 -0.00386 -0.00385 3.08773 D16 0.87170 0.00028 0.00000 -0.00034 -0.00034 0.87137 D17 3.05398 0.00018 0.00000 -0.00139 -0.00139 3.05259 D18 -1.26928 0.00016 0.00000 -0.00055 -0.00055 -1.26983 D19 0.00787 0.00017 0.00000 -0.00125 -0.00125 0.00662 D20 -2.96637 0.00023 0.00000 -0.00352 -0.00352 -2.96989 D21 2.95996 0.00012 0.00000 -0.00195 -0.00195 2.95802 D22 -0.01428 0.00018 0.00000 -0.00421 -0.00421 -0.01849 D23 3.12673 -0.00010 0.00000 -0.00011 -0.00011 3.12662 D24 -0.03273 -0.00015 0.00000 0.00062 0.00062 -0.03211 D25 0.17921 0.00003 0.00000 0.00055 0.00055 0.17976 D26 -2.98025 -0.00003 0.00000 0.00129 0.00129 -2.97896 D27 -0.82788 0.00065 0.00000 0.00255 0.00255 -0.82533 D28 -2.87120 0.00033 0.00000 0.00353 0.00353 -2.86768 D29 0.75656 0.00015 0.00000 0.00292 0.00292 0.75947 D30 2.11793 0.00057 0.00000 0.00181 0.00181 2.11973 D31 0.07460 0.00024 0.00000 0.00278 0.00278 0.07739 D32 -2.58082 0.00006 0.00000 0.00217 0.00217 -2.57865 D33 0.02110 -0.00009 0.00000 0.00106 0.00106 0.02216 D34 -3.13849 -0.00002 0.00000 0.00093 0.00093 -3.13756 D35 2.99371 -0.00018 0.00000 0.00316 0.00316 2.99688 D36 -0.16588 -0.00012 0.00000 0.00304 0.00304 -0.16284 D37 0.73967 0.00022 0.00000 0.00290 0.00290 0.74257 D38 2.84566 0.00011 0.00000 0.00304 0.00304 2.84870 D39 -0.60004 -0.00002 0.00000 0.00205 0.00205 -0.59799 D40 -2.22888 0.00029 0.00000 0.00060 0.00060 -2.22828 D41 -0.12288 0.00018 0.00000 0.00073 0.00073 -0.12215 D42 2.71459 0.00004 0.00000 -0.00025 -0.00025 2.71434 D43 0.02885 0.00004 0.00000 0.00028 0.00028 0.02912 D44 -3.11820 0.00005 0.00000 0.00040 0.00040 -3.11780 D45 -3.13133 -0.00002 0.00000 0.00104 0.00104 -3.13029 D46 0.00481 0.00000 0.00000 0.00116 0.00116 0.00598 D47 -0.02627 -0.00003 0.00000 -0.00018 -0.00018 -0.02645 D48 3.12116 0.00002 0.00000 -0.00067 -0.00067 3.12048 D49 3.13409 -0.00010 0.00000 -0.00005 -0.00005 3.13404 D50 -0.00167 -0.00005 0.00000 -0.00054 -0.00054 -0.00221 D51 0.00106 0.00006 0.00000 -0.00051 -0.00051 0.00055 D52 -3.13528 0.00004 0.00000 -0.00063 -0.00063 -3.13591 D53 3.13703 0.00001 0.00000 -0.00003 -0.00003 3.13699 D54 0.00069 -0.00001 0.00000 -0.00015 -0.00015 0.00054 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.010965 0.001800 NO RMS Displacement 0.002324 0.001200 NO Predicted change in Energy=-2.056775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.422182 -0.212367 0.734149 2 8 0 0.926212 -0.185962 0.269426 3 8 0 -0.885620 -0.151906 2.080135 4 6 0 -2.823447 0.391394 -0.405270 5 6 0 -2.839201 -1.063550 -0.438082 6 1 0 -3.957565 2.170087 0.143791 7 6 0 -3.991828 1.081149 0.113068 8 6 0 -4.034506 -1.742827 0.045275 9 6 0 -5.111045 -1.047779 0.488192 10 6 0 -5.089867 0.397602 0.523505 11 1 0 -4.032932 -2.832261 0.019335 12 1 0 -6.013555 -1.552163 0.832038 13 1 0 -5.976703 0.911555 0.892486 14 6 0 -1.690845 -1.761109 -0.727272 15 1 0 -1.599629 -2.815801 -0.501104 16 1 0 -0.925301 -1.426026 -1.415960 17 6 0 -1.634727 1.061069 -0.646696 18 1 0 -1.530647 2.109751 -0.383918 19 1 0 -0.952272 0.779345 -1.447934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426475 0.000000 3 O 1.424819 2.561750 0.000000 4 C 2.725597 3.853375 3.198060 0.000000 5 C 2.817911 3.930530 3.314965 1.455400 0.000000 6 H 4.303899 5.423839 4.310212 2.179780 3.470695 7 C 3.847246 5.081057 3.877926 1.452429 2.496408 8 C 3.983182 5.204114 4.072735 2.494906 1.457327 9 C 4.769051 6.102382 4.603378 2.846507 2.453468 10 C 4.712082 6.049654 4.516719 2.449351 2.850458 11 H 4.517999 5.626594 4.619175 3.469164 2.182329 12 H 5.750486 7.095309 5.460237 3.935116 3.453762 13 H 5.669301 7.017335 5.334847 3.449313 3.938955 14 C 2.478681 3.213018 3.334585 2.453517 1.374388 15 H 3.112892 3.726881 3.777425 3.434096 2.147299 16 H 2.519735 2.793992 3.721241 2.815576 2.179598 17 C 2.235764 2.992119 3.077025 1.385571 2.451181 18 H 2.805531 3.425392 3.406275 2.150474 3.432942 19 H 2.454787 2.722103 3.649514 2.176913 2.824282 6 7 8 9 10 6 H 0.000000 7 C 1.089910 0.000000 8 C 3.914910 2.825112 0.000000 9 C 3.435665 2.434276 1.355803 0.000000 10 C 2.137287 1.356976 2.433912 1.445968 0.000000 11 H 5.004464 3.914749 1.089745 2.136945 3.435596 12 H 4.307659 3.396856 2.138220 1.089568 2.179444 13 H 2.494267 2.139155 3.396415 2.179864 1.089391 14 C 4.620723 3.752217 2.467775 3.699184 4.216377 15 H 5.552912 4.613680 2.716327 4.053967 4.853611 16 H 4.955752 4.245874 3.450032 4.614035 4.942747 17 C 2.692651 2.476605 3.754943 4.221375 3.707770 18 H 2.484361 2.713380 4.614745 4.852816 4.052520 19 H 3.674172 3.430265 4.253374 4.937850 4.599130 11 12 13 14 15 11 H 0.000000 12 H 2.494395 0.000000 13 H 4.307760 2.464734 0.000000 14 C 2.681448 4.600101 5.304275 0.000000 15 H 2.488391 4.780878 5.915577 1.082519 0.000000 16 H 3.700667 5.564147 6.025767 1.082879 1.795314 17 C 4.620932 5.309405 4.609143 2.823886 3.879762 18 H 5.554056 5.914781 4.778316 3.889360 4.927429 19 H 4.968606 6.020863 5.544363 2.742035 3.773677 16 17 18 19 16 H 0.000000 17 C 2.698276 0.000000 18 H 3.732731 1.086103 0.000000 19 H 2.205769 1.089539 1.799063 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.819763 0.043417 0.356719 2 8 0 3.134127 -0.064493 -0.187004 3 8 0 1.449955 0.313703 1.705902 4 6 0 -0.624041 0.606570 -0.710781 5 6 0 -0.704066 -0.836106 -0.536223 6 1 0 -1.642097 2.500352 -0.352182 7 6 0 -1.724803 1.420902 -0.226282 8 6 0 -1.892461 -1.379206 0.109194 9 6 0 -2.906463 -0.574835 0.512916 10 6 0 -2.821273 0.858449 0.341859 11 1 0 -1.939145 -2.460335 0.237742 12 1 0 -3.804798 -0.979419 0.978172 13 1 0 -3.658821 1.463675 0.686805 14 6 0 0.391653 -1.625361 -0.791995 15 1 0 0.452596 -2.641811 -0.424625 16 1 0 1.123266 -1.428943 -1.565810 17 6 0 0.573484 1.174048 -1.115390 18 1 0 0.739516 2.242245 -1.010477 19 1 0 1.188435 0.749132 -1.908093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0214943 0.6984014 0.6483907 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5925268918 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000380 -0.000053 -0.000213 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) = 0.461507492724E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003028355 -0.003576803 -0.003385778 2 8 -0.000006390 0.000045693 -0.000013007 3 8 0.000019304 -0.000028200 -0.000024104 4 6 0.000073979 0.000020212 -0.000002794 5 6 0.000371755 -0.000236106 -0.000144162 6 1 -0.000004843 -0.000001103 -0.000009712 7 6 0.000063060 -0.000002103 0.000013246 8 6 0.000145013 -0.000011656 -0.000024380 9 6 -0.000067352 0.000078269 0.000013458 10 6 -0.000030542 -0.000050566 0.000007347 11 1 0.000004094 0.000000542 0.000002252 12 1 0.000001660 0.000001350 0.000005238 13 1 0.000000221 -0.000001090 0.000001997 14 6 0.002542287 0.003820921 0.003469711 15 1 -0.000046447 0.000026154 0.000013411 16 1 0.000014203 -0.000019182 0.000028312 17 6 -0.000062090 -0.000048880 0.000081228 18 1 0.000015739 -0.000008642 -0.000033609 19 1 -0.000005295 -0.000008810 0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.003820921 RMS 0.001082666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005160537 RMS 0.000523253 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 18 19 20 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03438 0.00386 0.00683 0.00846 0.01029 Eigenvalues --- 0.01237 0.01557 0.01737 0.02059 0.02355 Eigenvalues --- 0.02499 0.02660 0.02740 0.02848 0.02981 Eigenvalues --- 0.03197 0.03699 0.03973 0.04515 0.05031 Eigenvalues --- 0.05133 0.05575 0.06126 0.10254 0.10637 Eigenvalues --- 0.10910 0.11264 0.11394 0.11777 0.14906 Eigenvalues --- 0.15253 0.15851 0.25146 0.25397 0.26273 Eigenvalues --- 0.26328 0.26624 0.26747 0.27651 0.28122 Eigenvalues --- 0.32448 0.39960 0.43182 0.49402 0.49678 Eigenvalues --- 0.51465 0.53181 0.53641 0.54603 0.72073 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D29 D32 A33 D42 1 0.77394 -0.28943 -0.26941 -0.19873 0.15512 D39 D40 D37 A6 D41 1 0.14064 0.12274 0.10827 -0.10102 0.08385 RFO step: Lambda0=3.171293183D-09 Lambda=-1.50511125D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116775 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69565 0.00000 0.00000 0.00003 0.00003 2.69568 R2 2.69252 -0.00003 0.00000 -0.00008 -0.00008 2.69243 R3 4.68403 -0.00516 0.00000 0.00000 0.00000 4.68403 R4 4.22498 -0.00032 0.00000 -0.00051 -0.00051 4.22447 R5 2.75031 -0.00036 0.00000 0.00008 0.00008 2.75038 R6 2.74469 -0.00003 0.00000 -0.00006 -0.00006 2.74463 R7 2.61835 -0.00039 0.00000 -0.00034 -0.00034 2.61801 R8 2.75395 -0.00008 0.00000 0.00002 0.00002 2.75397 R9 2.59722 -0.00057 0.00000 -0.00097 -0.00097 2.59625 R10 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R11 2.56431 0.00004 0.00000 0.00006 0.00006 2.56437 R12 2.56210 0.00008 0.00000 0.00013 0.00013 2.56222 R13 2.05932 0.00000 0.00000 0.00001 0.00001 2.05933 R14 2.73248 -0.00003 0.00000 -0.00010 -0.00010 2.73238 R15 2.05898 0.00000 0.00000 -0.00001 -0.00001 2.05898 R16 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 R17 2.04566 -0.00003 0.00000 0.00009 0.00009 2.04576 R18 2.04635 -0.00001 0.00000 -0.00006 -0.00006 2.04629 R19 2.05244 -0.00001 0.00000 -0.00007 -0.00007 2.05237 R20 2.05893 0.00000 0.00000 0.00013 0.00013 2.05906 A1 2.23246 0.00009 0.00000 0.00006 0.00006 2.23252 A2 1.87895 -0.00018 0.00000 0.00161 0.00161 1.88056 A3 1.87643 -0.00016 0.00000 -0.00206 -0.00206 1.87437 A4 2.00095 -0.00001 0.00000 -0.00171 -0.00171 1.99924 A5 1.96370 -0.00007 0.00000 0.00199 0.00199 1.96569 A6 1.28091 0.00049 0.00000 0.00009 0.00009 1.28099 A7 2.06472 0.00006 0.00000 0.00008 0.00008 2.06481 A8 2.08120 -0.00038 0.00000 -0.00018 -0.00018 2.08101 A9 2.12093 0.00031 0.00000 0.00003 0.00003 2.12096 A10 2.05711 0.00007 0.00000 -0.00019 -0.00019 2.05692 A11 2.09796 -0.00004 0.00000 0.00045 0.00045 2.09841 A12 2.11593 -0.00004 0.00000 -0.00036 -0.00036 2.11557 A13 2.04794 0.00002 0.00000 -0.00002 -0.00002 2.04793 A14 2.11724 -0.00004 0.00000 0.00006 0.00006 2.11730 A15 2.11787 0.00002 0.00000 -0.00005 -0.00005 2.11782 A16 2.11842 -0.00003 0.00000 0.00013 0.00013 2.11856 A17 2.04530 0.00001 0.00000 -0.00001 -0.00001 2.04529 A18 2.11932 0.00002 0.00000 -0.00012 -0.00012 2.11919 A19 2.10457 -0.00003 0.00000 -0.00002 -0.00002 2.10455 A20 2.12173 0.00002 0.00000 -0.00003 -0.00003 2.12170 A21 2.05687 0.00001 0.00000 0.00005 0.00005 2.05692 A22 2.10364 -0.00003 0.00000 -0.00007 -0.00007 2.10358 A23 2.12178 0.00002 0.00000 0.00001 0.00001 2.12179 A24 2.05775 0.00001 0.00000 0.00005 0.00005 2.05781 A25 1.55727 0.00044 0.00000 -0.00031 -0.00031 1.55695 A26 2.02913 -0.00032 0.00000 0.00051 0.00051 2.02963 A27 1.38959 -0.00002 0.00000 -0.00029 -0.00029 1.38930 A28 2.11875 -0.00017 0.00000 -0.00046 -0.00046 2.11828 A29 2.17421 0.00012 0.00000 0.00075 0.00075 2.17496 A30 1.95496 0.00002 0.00000 -0.00017 -0.00017 1.95479 A31 1.65328 -0.00050 0.00000 -0.00019 -0.00019 1.65308 A32 1.92682 0.00053 0.00000 0.00035 0.00035 1.92716 A33 1.53800 -0.00014 0.00000 -0.00006 -0.00006 1.53794 A34 2.10218 0.00000 0.00000 0.00051 0.00051 2.10269 A35 2.14188 0.00009 0.00000 -0.00023 -0.00023 2.14165 A36 1.94718 -0.00002 0.00000 -0.00036 -0.00036 1.94683 D1 -2.67993 -0.00007 0.00000 0.00259 0.00259 -2.67734 D2 1.42075 -0.00003 0.00000 0.00314 0.00314 1.42389 D3 -0.49111 -0.00005 0.00000 0.00348 0.00348 -0.48763 D4 1.00600 0.00004 0.00000 0.00256 0.00256 1.00857 D5 -1.17650 0.00008 0.00000 0.00312 0.00312 -1.17338 D6 -3.08835 0.00006 0.00000 0.00345 0.00345 -3.08490 D7 -0.87235 -0.00008 0.00000 0.00003 0.00003 -0.87232 D8 -3.05486 -0.00004 0.00000 0.00058 0.00058 -3.05427 D9 1.31648 -0.00005 0.00000 0.00091 0.00091 1.31739 D10 2.68223 0.00016 0.00000 0.00232 0.00232 2.68456 D11 -1.41974 0.00010 0.00000 0.00293 0.00293 -1.41681 D12 0.54104 0.00008 0.00000 0.00256 0.00256 0.54360 D13 -1.05426 0.00003 0.00000 0.00227 0.00227 -1.05199 D14 1.12696 -0.00003 0.00000 0.00288 0.00288 1.12983 D15 3.08773 -0.00005 0.00000 0.00251 0.00251 3.09024 D16 0.87137 0.00019 0.00000 0.00010 0.00010 0.87146 D17 3.05259 0.00013 0.00000 0.00070 0.00070 3.05329 D18 -1.26983 0.00012 0.00000 0.00033 0.00033 -1.26949 D19 0.00662 0.00016 0.00000 -0.00009 -0.00009 0.00653 D20 -2.96989 0.00026 0.00000 0.00060 0.00060 -2.96929 D21 2.95802 0.00015 0.00000 -0.00051 -0.00051 2.95751 D22 -0.01849 0.00024 0.00000 0.00018 0.00018 -0.01831 D23 3.12662 -0.00007 0.00000 0.00030 0.00030 3.12691 D24 -0.03211 -0.00014 0.00000 0.00008 0.00008 -0.03203 D25 0.17976 0.00002 0.00000 0.00075 0.00075 0.18051 D26 -2.97896 -0.00005 0.00000 0.00053 0.00053 -2.97844 D27 -0.82533 0.00056 0.00000 -0.00025 -0.00025 -0.82558 D28 -2.86768 0.00025 0.00000 -0.00074 -0.00074 -2.86842 D29 0.75947 0.00008 0.00000 -0.00046 -0.00046 0.75901 D30 2.11973 0.00051 0.00000 -0.00068 -0.00068 2.11906 D31 0.07739 0.00021 0.00000 -0.00117 -0.00117 0.07622 D32 -2.57865 0.00003 0.00000 -0.00089 -0.00089 -2.57954 D33 0.02216 -0.00008 0.00000 0.00001 0.00001 0.02217 D34 -3.13756 -0.00002 0.00000 0.00005 0.00005 -3.13751 D35 2.99688 -0.00018 0.00000 -0.00060 -0.00060 2.99628 D36 -0.16284 -0.00011 0.00000 -0.00057 -0.00056 -0.16341 D37 0.74257 0.00023 0.00000 -0.00010 -0.00010 0.74247 D38 2.84870 0.00009 0.00000 0.00014 0.00014 2.84884 D39 -0.59799 -0.00004 0.00000 0.00062 0.00062 -0.59737 D40 -2.22828 0.00032 0.00000 0.00059 0.00059 -2.22769 D41 -0.12215 0.00018 0.00000 0.00083 0.00083 -0.12132 D42 2.71434 0.00005 0.00000 0.00131 0.00131 2.71565 D43 0.02912 0.00003 0.00000 0.00001 0.00001 0.02913 D44 -3.11780 0.00005 0.00000 -0.00010 -0.00010 -3.11790 D45 -3.13029 -0.00004 0.00000 -0.00022 -0.00022 -3.13051 D46 0.00598 -0.00003 0.00000 -0.00033 -0.00033 0.00565 D47 -0.02645 -0.00003 0.00000 0.00007 0.00007 -0.02638 D48 3.12048 0.00003 0.00000 0.00026 0.00026 3.12075 D49 3.13404 -0.00009 0.00000 0.00004 0.00004 3.13408 D50 -0.00221 -0.00004 0.00000 0.00023 0.00023 -0.00198 D51 0.00055 0.00006 0.00000 -0.00009 -0.00009 0.00046 D52 -3.13591 0.00004 0.00000 0.00002 0.00002 -3.13589 D53 3.13699 0.00000 0.00000 -0.00027 -0.00027 3.13672 D54 0.00054 -0.00002 0.00000 -0.00016 -0.00016 0.00037 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007595 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-7.503144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.423061 -0.212308 0.734367 2 8 0 0.925311 -0.181942 0.269773 3 8 0 -0.886765 -0.155672 2.080380 4 6 0 -2.823343 0.391535 -0.405762 5 6 0 -2.838973 -1.063448 -0.438681 6 1 0 -3.957410 2.170183 0.143400 7 6 0 -3.991570 1.081236 0.112909 8 6 0 -4.034167 -1.742633 0.045107 9 6 0 -5.110635 -1.047622 0.488455 10 6 0 -5.089518 0.397706 0.523723 11 1 0 -4.032664 -2.832075 0.019200 12 1 0 -6.012894 -1.552096 0.832817 13 1 0 -5.976201 0.911673 0.893046 14 6 0 -1.691206 -1.761174 -0.727373 15 1 0 -1.600952 -2.815967 -0.501060 16 1 0 -0.924656 -1.426822 -1.415247 17 6 0 -1.634675 1.061017 -0.646963 18 1 0 -1.530240 2.109823 -0.384964 19 1 0 -0.952041 0.778787 -1.447962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426491 0.000000 3 O 1.424774 2.561759 0.000000 4 C 2.725046 3.851964 3.198543 0.000000 5 C 2.817288 3.930495 3.313736 1.455440 0.000000 6 H 4.303153 5.421201 4.311654 2.179742 3.470748 7 C 3.846260 5.078970 3.878234 1.452398 2.496477 8 C 3.982093 5.204099 4.070249 2.494805 1.457337 9 C 4.767764 6.101628 4.601183 2.846490 2.453626 10 C 4.710871 6.048028 4.515810 2.449394 2.850639 11 H 4.517065 5.627388 4.616089 3.469108 2.182336 12 H 5.748996 7.094577 5.457437 3.935101 3.453876 13 H 5.667969 7.015364 5.333981 3.449342 3.939137 14 C 2.478681 3.214721 3.332903 2.453431 1.373875 15 H 3.113318 3.730184 3.775059 3.433860 2.146604 16 H 2.519421 2.794887 3.719767 2.816113 2.179525 17 C 2.235495 2.989796 3.078653 1.385394 2.450932 18 H 2.805537 3.422075 3.409465 2.150596 3.432975 19 H 2.454517 2.719938 3.650572 2.176675 2.823649 6 7 8 9 10 6 H 0.000000 7 C 1.089910 0.000000 8 C 3.914804 2.825004 0.000000 9 C 3.435588 2.434210 1.355870 0.000000 10 C 2.137286 1.357008 2.433905 1.445912 0.000000 11 H 5.004366 3.914648 1.089750 2.136936 3.435545 12 H 4.307630 3.396830 2.138260 1.089564 2.179424 13 H 2.494261 2.139188 3.396445 2.179847 1.089389 14 C 4.620551 3.751938 2.467090 3.698633 4.215984 15 H 5.552469 4.613047 2.714936 4.052661 4.852625 16 H 4.956351 4.246360 3.449845 4.614141 4.943135 17 C 2.692586 2.476442 3.754594 4.221118 3.707617 18 H 2.484746 2.713672 4.614763 4.852994 4.052841 19 H 3.674324 3.430237 4.252801 4.937549 4.599074 11 12 13 14 15 11 H 0.000000 12 H 2.494320 0.000000 13 H 4.307736 2.464777 0.000000 14 C 2.680788 4.599445 5.303871 0.000000 15 H 2.486795 4.779313 5.914528 1.082567 0.000000 16 H 3.700281 5.564140 6.026183 1.082848 1.795226 17 C 4.620637 5.309135 4.608989 2.823902 3.879875 18 H 5.554082 5.914966 4.778645 3.889443 4.927666 19 H 4.968010 6.020565 5.544381 2.741717 3.773588 16 17 18 19 16 H 0.000000 17 C 2.698839 0.000000 18 H 3.733105 1.086068 0.000000 19 H 2.206022 1.089607 1.798871 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.819133 0.042559 0.357077 2 8 0 3.133645 -0.060970 -0.187183 3 8 0 1.448920 0.307307 1.707199 4 6 0 -0.623574 0.607677 -0.710491 5 6 0 -0.703821 -0.835279 -0.538028 6 1 0 -1.641146 2.501166 -0.349213 7 6 0 -1.723987 1.421579 -0.224576 8 6 0 -1.892218 -1.378849 0.107012 9 6 0 -2.905948 -0.574780 0.512238 10 6 0 -2.820488 0.858663 0.343123 11 1 0 -1.939224 -2.460141 0.234109 12 1 0 -3.804110 -0.979828 0.977418 13 1 0 -3.657731 1.463660 0.689203 14 6 0 0.391162 -1.624499 -0.794302 15 1 0 0.450906 -2.641500 -0.428116 16 1 0 1.123869 -1.427849 -1.566979 17 6 0 0.574050 1.175277 -1.114029 18 1 0 0.740632 2.243288 -1.008451 19 1 0 1.189099 0.750834 -1.907003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0211863 0.6986267 0.6487041 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6118009511 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000859 0.000053 0.000056 Ang= -0.10 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) = 0.461433324483E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002894784 -0.003568944 -0.003345046 2 8 0.000007913 0.000006734 -0.000001400 3 8 -0.000006802 0.000005934 0.000002714 4 6 -0.000004058 0.000013639 0.000029013 5 6 -0.000034642 -0.000022121 -0.000014105 6 1 -0.000000826 -0.000000241 -0.000001345 7 6 -0.000021288 0.000002881 0.000008066 8 6 -0.000017768 0.000006038 0.000007404 9 6 0.000012013 -0.000011190 -0.000007638 10 6 0.000015627 0.000010263 -0.000000318 11 1 0.000002518 0.000000546 0.000004035 12 1 -0.000000259 0.000000291 -0.000001166 13 1 -0.000000380 0.000000219 -0.000001289 14 6 0.002931320 0.003536114 0.003336440 15 1 -0.000004140 0.000002627 0.000004327 16 1 0.000009719 -0.000004109 -0.000001170 17 6 -0.000001935 0.000020728 -0.000023491 18 1 0.000002588 -0.000000070 -0.000001713 19 1 0.000005184 0.000000660 0.000006682 ------------------------------------------------------------------- Cartesian Forces: Max 0.003568944 RMS 0.001064095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005067118 RMS 0.000511169 Search for a saddle point. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 18 19 20 21 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03516 0.00310 0.00624 0.00846 0.01031 Eigenvalues --- 0.01235 0.01560 0.01765 0.02100 0.02369 Eigenvalues --- 0.02493 0.02662 0.02740 0.02832 0.02976 Eigenvalues --- 0.03230 0.03695 0.04023 0.04531 0.05018 Eigenvalues --- 0.05132 0.05521 0.06128 0.10247 0.10640 Eigenvalues --- 0.10910 0.11263 0.11394 0.11779 0.14907 Eigenvalues --- 0.15260 0.15851 0.25150 0.25401 0.26275 Eigenvalues --- 0.26329 0.26645 0.26754 0.27651 0.28122 Eigenvalues --- 0.32482 0.40126 0.43489 0.49519 0.49983 Eigenvalues --- 0.51472 0.53225 0.53722 0.54871 0.72090 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D29 D32 A33 D42 1 0.76229 -0.29568 -0.27562 -0.19563 0.16805 D39 D40 D37 A6 D41 1 0.15263 0.12640 0.11098 -0.09953 0.09140 RFO step: Lambda0=4.509900935D-09 Lambda=-3.78893021D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023921 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69568 0.00001 0.00000 0.00002 0.00002 2.69569 R2 2.69243 0.00001 0.00000 0.00002 0.00002 2.69245 R3 4.68403 -0.00507 0.00000 0.00000 0.00000 4.68403 R4 4.22447 -0.00022 0.00000 -0.00027 -0.00027 4.22420 R5 2.75038 -0.00032 0.00000 0.00004 0.00004 2.75042 R6 2.74463 0.00001 0.00000 -0.00001 -0.00001 2.74462 R7 2.61801 -0.00025 0.00000 0.00009 0.00009 2.61810 R8 2.75397 0.00000 0.00000 -0.00002 -0.00002 2.75395 R9 2.59625 -0.00004 0.00000 0.00019 0.00019 2.59644 R10 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R11 2.56437 0.00000 0.00000 -0.00002 -0.00002 2.56435 R12 2.56222 -0.00001 0.00000 -0.00002 -0.00002 2.56220 R13 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R14 2.73238 0.00002 0.00000 0.00000 0.00000 2.73238 R15 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R16 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 R17 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R18 2.04629 0.00001 0.00000 -0.00002 -0.00002 2.04627 R19 2.05237 0.00000 0.00000 -0.00001 -0.00001 2.05237 R20 2.05906 0.00000 0.00000 -0.00002 -0.00002 2.05904 A1 2.23252 0.00009 0.00000 -0.00005 -0.00005 2.23247 A2 1.88056 -0.00021 0.00000 0.00049 0.00049 1.88105 A3 1.87437 -0.00014 0.00000 -0.00002 -0.00002 1.87435 A4 1.99924 0.00001 0.00000 -0.00038 -0.00038 1.99886 A5 1.96569 -0.00010 0.00000 -0.00004 -0.00004 1.96565 A6 1.28099 0.00052 0.00000 0.00006 0.00006 1.28105 A7 2.06481 0.00004 0.00000 0.00004 0.00004 2.06485 A8 2.08101 -0.00037 0.00000 -0.00003 -0.00003 2.08099 A9 2.12096 0.00032 0.00000 0.00003 0.00003 2.12098 A10 2.05692 0.00006 0.00000 -0.00003 -0.00003 2.05688 A11 2.09841 -0.00011 0.00000 -0.00002 -0.00002 2.09840 A12 2.11557 0.00004 0.00000 0.00000 0.00000 2.11557 A13 2.04793 0.00002 0.00000 0.00001 0.00001 2.04794 A14 2.11730 -0.00004 0.00000 -0.00003 -0.00003 2.11727 A15 2.11782 0.00002 0.00000 0.00002 0.00002 2.11784 A16 2.11856 -0.00004 0.00000 0.00000 0.00000 2.11856 A17 2.04529 0.00002 0.00000 -0.00001 -0.00001 2.04528 A18 2.11919 0.00002 0.00000 0.00001 0.00001 2.11920 A19 2.10455 -0.00002 0.00000 0.00002 0.00002 2.10457 A20 2.12170 0.00001 0.00000 0.00000 0.00000 2.12170 A21 2.05692 0.00001 0.00000 -0.00001 -0.00001 2.05691 A22 2.10358 -0.00001 0.00000 0.00001 0.00001 2.10359 A23 2.12179 0.00001 0.00000 0.00000 0.00000 2.12179 A24 2.05781 0.00001 0.00000 -0.00001 -0.00001 2.05780 A25 1.55695 0.00044 0.00000 0.00010 0.00010 1.55705 A26 2.02963 -0.00032 0.00000 -0.00007 -0.00007 2.02957 A27 1.38930 -0.00003 0.00000 0.00003 0.00003 1.38933 A28 2.11828 -0.00015 0.00000 -0.00022 -0.00022 2.11806 A29 2.17496 0.00011 0.00000 0.00017 0.00017 2.17513 A30 1.95479 0.00001 0.00000 0.00005 0.00005 1.95484 A31 1.65308 -0.00045 0.00000 0.00001 0.00001 1.65310 A32 1.92716 0.00052 0.00000 -0.00007 -0.00007 1.92710 A33 1.53794 -0.00018 0.00000 0.00008 0.00008 1.53802 A34 2.10269 -0.00004 0.00000 0.00004 0.00004 2.10273 A35 2.14165 0.00012 0.00000 0.00001 0.00001 2.14166 A36 1.94683 -0.00001 0.00000 -0.00006 -0.00006 1.94677 D1 -2.67734 -0.00009 0.00000 0.00026 0.00026 -2.67708 D2 1.42389 -0.00007 0.00000 0.00049 0.00049 1.42438 D3 -0.48763 -0.00008 0.00000 0.00042 0.00042 -0.48722 D4 1.00857 0.00003 0.00000 0.00018 0.00018 1.00875 D5 -1.17338 0.00005 0.00000 0.00041 0.00041 -1.17298 D6 -3.08490 0.00005 0.00000 0.00034 0.00034 -3.08457 D7 -0.87232 -0.00006 0.00000 0.00015 0.00015 -0.87218 D8 -3.05427 -0.00004 0.00000 0.00037 0.00037 -3.05390 D9 1.31739 -0.00004 0.00000 0.00030 0.00030 1.31769 D10 2.68456 0.00017 0.00000 0.00060 0.00060 2.68515 D11 -1.41681 0.00009 0.00000 0.00062 0.00062 -1.41619 D12 0.54360 0.00007 0.00000 0.00058 0.00058 0.54418 D13 -1.05199 0.00003 0.00000 0.00044 0.00044 -1.05155 D14 1.12983 -0.00004 0.00000 0.00047 0.00047 1.13030 D15 3.09024 -0.00007 0.00000 0.00043 0.00043 3.09067 D16 0.87146 0.00023 0.00000 0.00006 0.00006 0.87152 D17 3.05329 0.00015 0.00000 0.00008 0.00008 3.05337 D18 -1.26949 0.00013 0.00000 0.00004 0.00004 -1.26945 D19 0.00653 0.00017 0.00000 -0.00003 -0.00003 0.00651 D20 -2.96929 0.00025 0.00000 0.00031 0.00031 -2.96898 D21 2.95751 0.00015 0.00000 0.00019 0.00019 2.95770 D22 -0.01831 0.00024 0.00000 0.00053 0.00053 -0.01778 D23 3.12691 -0.00008 0.00000 0.00009 0.00009 3.12700 D24 -0.03203 -0.00014 0.00000 0.00005 0.00005 -0.03198 D25 0.18051 0.00002 0.00000 -0.00012 -0.00012 0.18038 D26 -2.97844 -0.00005 0.00000 -0.00017 -0.00017 -2.97860 D27 -0.82558 0.00058 0.00000 -0.00028 -0.00028 -0.82586 D28 -2.86842 0.00027 0.00000 -0.00023 -0.00023 -2.86864 D29 0.75901 0.00009 0.00000 -0.00018 -0.00018 0.75883 D30 2.11906 0.00054 0.00000 -0.00006 -0.00006 2.11900 D31 0.07622 0.00022 0.00000 0.00000 0.00000 0.07622 D32 -2.57954 0.00005 0.00000 0.00005 0.00005 -2.57949 D33 0.02217 -0.00008 0.00000 0.00004 0.00004 0.02221 D34 -3.13751 -0.00002 0.00000 0.00010 0.00010 -3.13742 D35 2.99628 -0.00019 0.00000 -0.00030 -0.00030 2.99598 D36 -0.16341 -0.00012 0.00000 -0.00024 -0.00024 -0.16365 D37 0.74247 0.00021 0.00000 -0.00043 -0.00043 0.74204 D38 2.84884 0.00008 0.00000 -0.00052 -0.00052 2.84833 D39 -0.59737 -0.00005 0.00000 -0.00051 -0.00051 -0.59788 D40 -2.22769 0.00030 0.00000 -0.00008 -0.00008 -2.22777 D41 -0.12132 0.00017 0.00000 -0.00017 -0.00017 -0.12149 D42 2.71565 0.00004 0.00000 -0.00016 -0.00016 2.71549 D43 0.02913 0.00003 0.00000 -0.00008 -0.00008 0.02905 D44 -3.11790 0.00005 0.00000 -0.00005 -0.00005 -3.11795 D45 -3.13051 -0.00004 0.00000 -0.00013 -0.00013 -3.13064 D46 0.00565 -0.00002 0.00000 -0.00009 -0.00009 0.00555 D47 -0.02638 -0.00003 0.00000 -0.00007 -0.00007 -0.02645 D48 3.12075 0.00003 0.00000 -0.00003 -0.00003 3.12072 D49 3.13408 -0.00010 0.00000 -0.00013 -0.00013 3.13394 D50 -0.00198 -0.00004 0.00000 -0.00009 -0.00009 -0.00207 D51 0.00046 0.00006 0.00000 0.00009 0.00009 0.00056 D52 -3.13589 0.00004 0.00000 0.00006 0.00006 -3.13583 D53 3.13672 0.00000 0.00000 0.00005 0.00005 3.13677 D54 0.00037 -0.00001 0.00000 0.00002 0.00002 0.00039 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001387 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.659845D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4265 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4248 -DE/DX = 0.0 ! ! R3 R(1,14) 2.4787 -DE/DX = -0.0051 ! ! R4 R(1,17) 2.2355 -DE/DX = -0.0002 ! ! R5 R(4,5) 1.4554 -DE/DX = -0.0003 ! ! R6 R(4,7) 1.4524 -DE/DX = 0.0 ! ! R7 R(4,17) 1.3854 -DE/DX = -0.0003 ! ! R8 R(5,8) 1.4573 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3739 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R11 R(7,10) 1.357 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3559 -DE/DX = 0.0 ! ! R13 R(8,11) 1.0898 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4459 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0894 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0826 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0861 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.9138 -DE/DX = 0.0001 ! ! A2 A(2,1,14) 107.7483 -DE/DX = -0.0002 ! ! A3 A(2,1,17) 107.3937 -DE/DX = -0.0001 ! ! A4 A(3,1,14) 114.5479 -DE/DX = 0.0 ! ! A5 A(3,1,17) 112.626 -DE/DX = -0.0001 ! ! A6 A(14,1,17) 73.3955 -DE/DX = 0.0005 ! ! A7 A(5,4,7) 118.3047 -DE/DX = 0.0 ! ! A8 A(5,4,17) 119.2334 -DE/DX = -0.0004 ! ! A9 A(7,4,17) 121.5218 -DE/DX = 0.0003 ! ! A10 A(4,5,8) 117.8526 -DE/DX = 0.0001 ! ! A11 A(4,5,14) 120.2301 -DE/DX = -0.0001 ! ! A12 A(8,5,14) 121.2131 -DE/DX = 0.0 ! ! A13 A(4,7,6) 117.3375 -DE/DX = 0.0 ! ! A14 A(4,7,10) 121.3126 -DE/DX = 0.0 ! ! A15 A(6,7,10) 121.3422 -DE/DX = 0.0 ! ! A16 A(5,8,9) 121.3844 -DE/DX = 0.0 ! ! A17 A(5,8,11) 117.1866 -DE/DX = 0.0 ! ! A18 A(9,8,11) 121.4207 -DE/DX = 0.0 ! ! A19 A(8,9,10) 120.5818 -DE/DX = 0.0 ! ! A20 A(8,9,12) 121.5646 -DE/DX = 0.0 ! ! A21 A(10,9,12) 117.8529 -DE/DX = 0.0 ! ! A22 A(7,10,9) 120.5262 -DE/DX = 0.0 ! ! A23 A(7,10,13) 121.5695 -DE/DX = 0.0 ! ! A24 A(9,10,13) 117.9036 -DE/DX = 0.0 ! ! A25 A(1,14,5) 89.2068 -DE/DX = 0.0004 ! ! A26 A(1,14,15) 116.2895 -DE/DX = -0.0003 ! ! A27 A(1,14,16) 79.6011 -DE/DX = 0.0 ! ! A28 A(5,14,15) 121.3688 -DE/DX = -0.0001 ! ! A29 A(5,14,16) 124.6158 -DE/DX = 0.0001 ! ! A30 A(15,14,16) 112.0014 -DE/DX = 0.0 ! ! A31 A(1,17,4) 94.7148 -DE/DX = -0.0004 ! ! A32 A(1,17,18) 110.4184 -DE/DX = 0.0005 ! ! A33 A(1,17,19) 88.1175 -DE/DX = -0.0002 ! ! A34 A(4,17,18) 120.4754 -DE/DX = 0.0 ! ! A35 A(4,17,19) 122.7075 -DE/DX = 0.0001 ! ! A36 A(18,17,19) 111.5449 -DE/DX = 0.0 ! ! D1 D(2,1,14,5) -153.4005 -DE/DX = -0.0001 ! ! D2 D(2,1,14,15) 81.5829 -DE/DX = -0.0001 ! ! D3 D(2,1,14,16) -27.9392 -DE/DX = -0.0001 ! ! D4 D(3,1,14,5) 57.7866 -DE/DX = 0.0 ! ! D5 D(3,1,14,15) -67.23 -DE/DX = 0.0001 ! ! D6 D(3,1,14,16) -176.752 -DE/DX = 0.0 ! ! D7 D(17,1,14,5) -49.9804 -DE/DX = -0.0001 ! ! D8 D(17,1,14,15) -174.997 -DE/DX = 0.0 ! ! D9 D(17,1,14,16) 75.4809 -DE/DX = 0.0 ! ! D10 D(2,1,17,4) 153.8137 -DE/DX = 0.0002 ! ! D11 D(2,1,17,18) -81.177 -DE/DX = 0.0001 ! ! D12 D(2,1,17,19) 31.1459 -DE/DX = 0.0001 ! ! D13 D(3,1,17,4) -60.2746 -DE/DX = 0.0 ! ! D14 D(3,1,17,18) 64.7347 -DE/DX = 0.0 ! ! D15 D(3,1,17,19) 177.0576 -DE/DX = -0.0001 ! ! D16 D(14,1,17,4) 49.9313 -DE/DX = 0.0002 ! ! D17 D(14,1,17,18) 174.9405 -DE/DX = 0.0002 ! ! D18 D(14,1,17,19) -72.7366 -DE/DX = 0.0001 ! ! D19 D(7,4,5,8) 0.3744 -DE/DX = 0.0002 ! ! D20 D(7,4,5,14) -170.1276 -DE/DX = 0.0003 ! ! D21 D(17,4,5,8) 169.4528 -DE/DX = 0.0002 ! ! D22 D(17,4,5,14) -1.0491 -DE/DX = 0.0002 ! ! D23 D(5,4,7,6) 179.1588 -DE/DX = -0.0001 ! ! D24 D(5,4,7,10) -1.8355 -DE/DX = -0.0001 ! ! D25 D(17,4,7,6) 10.3424 -DE/DX = 0.0 ! ! D26 D(17,4,7,10) -170.6519 -DE/DX = -0.0001 ! ! D27 D(5,4,17,1) -47.3021 -DE/DX = 0.0006 ! ! D28 D(5,4,17,18) -164.3481 -DE/DX = 0.0003 ! ! D29 D(5,4,17,19) 43.488 -DE/DX = 0.0001 ! ! D30 D(7,4,17,1) 121.413 -DE/DX = 0.0005 ! ! D31 D(7,4,17,18) 4.3671 -DE/DX = 0.0002 ! ! D32 D(7,4,17,19) -147.7968 -DE/DX = 0.0 ! ! D33 D(4,5,8,9) 1.2704 -DE/DX = -0.0001 ! ! D34 D(4,5,8,11) -179.7663 -DE/DX = 0.0 ! ! D35 D(14,5,8,9) 171.6742 -DE/DX = -0.0002 ! ! D36 D(14,5,8,11) -9.3626 -DE/DX = -0.0001 ! ! D37 D(4,5,14,1) 42.5405 -DE/DX = 0.0002 ! ! D38 D(4,5,14,15) 163.2267 -DE/DX = 0.0001 ! ! D39 D(4,5,14,16) -34.2271 -DE/DX = 0.0 ! ! D40 D(8,5,14,1) -127.6374 -DE/DX = 0.0003 ! ! D41 D(8,5,14,15) -6.9512 -DE/DX = 0.0002 ! ! D42 D(8,5,14,16) 155.5951 -DE/DX = 0.0 ! ! D43 D(4,7,10,9) 1.6692 -DE/DX = 0.0 ! ! D44 D(4,7,10,13) -178.6424 -DE/DX = 0.0 ! ! D45 D(6,7,10,9) -179.3649 -DE/DX = 0.0 ! ! D46 D(6,7,10,13) 0.3235 -DE/DX = 0.0 ! ! D47 D(5,8,9,10) -1.5114 -DE/DX = 0.0 ! ! D48 D(5,8,9,12) 178.8057 -DE/DX = 0.0 ! ! D49 D(11,8,9,10) 179.5693 -DE/DX = -0.0001 ! ! D50 D(11,8,9,12) -0.1137 -DE/DX = 0.0 ! ! D51 D(8,9,10,7) 0.0265 -DE/DX = 0.0001 ! ! D52 D(8,9,10,13) -179.6731 -DE/DX = 0.0 ! ! D53 D(12,9,10,7) 179.7209 -DE/DX = 0.0 ! ! D54 D(12,9,10,13) 0.0213 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.423061 -0.212308 0.734367 2 8 0 0.925311 -0.181942 0.269773 3 8 0 -0.886765 -0.155672 2.080380 4 6 0 -2.823343 0.391535 -0.405762 5 6 0 -2.838973 -1.063448 -0.438681 6 1 0 -3.957410 2.170183 0.143400 7 6 0 -3.991570 1.081236 0.112909 8 6 0 -4.034167 -1.742633 0.045107 9 6 0 -5.110635 -1.047622 0.488455 10 6 0 -5.089518 0.397706 0.523723 11 1 0 -4.032664 -2.832075 0.019200 12 1 0 -6.012894 -1.552096 0.832817 13 1 0 -5.976201 0.911673 0.893046 14 6 0 -1.691206 -1.761174 -0.727373 15 1 0 -1.600952 -2.815967 -0.501060 16 1 0 -0.924656 -1.426822 -1.415247 17 6 0 -1.634675 1.061017 -0.646963 18 1 0 -1.530240 2.109823 -0.384964 19 1 0 -0.952041 0.778787 -1.447962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426491 0.000000 3 O 1.424774 2.561759 0.000000 4 C 2.725046 3.851964 3.198543 0.000000 5 C 2.817288 3.930495 3.313736 1.455440 0.000000 6 H 4.303153 5.421201 4.311654 2.179742 3.470748 7 C 3.846260 5.078970 3.878234 1.452398 2.496477 8 C 3.982093 5.204099 4.070249 2.494805 1.457337 9 C 4.767764 6.101628 4.601183 2.846490 2.453626 10 C 4.710871 6.048028 4.515810 2.449394 2.850639 11 H 4.517065 5.627388 4.616089 3.469108 2.182336 12 H 5.748996 7.094577 5.457437 3.935101 3.453876 13 H 5.667969 7.015364 5.333981 3.449342 3.939137 14 C 2.478681 3.214721 3.332903 2.453431 1.373875 15 H 3.113318 3.730184 3.775059 3.433860 2.146604 16 H 2.519421 2.794887 3.719767 2.816113 2.179525 17 C 2.235495 2.989796 3.078653 1.385394 2.450932 18 H 2.805537 3.422075 3.409465 2.150596 3.432975 19 H 2.454517 2.719938 3.650572 2.176675 2.823649 6 7 8 9 10 6 H 0.000000 7 C 1.089910 0.000000 8 C 3.914804 2.825004 0.000000 9 C 3.435588 2.434210 1.355870 0.000000 10 C 2.137286 1.357008 2.433905 1.445912 0.000000 11 H 5.004366 3.914648 1.089750 2.136936 3.435545 12 H 4.307630 3.396830 2.138260 1.089564 2.179424 13 H 2.494261 2.139188 3.396445 2.179847 1.089389 14 C 4.620551 3.751938 2.467090 3.698633 4.215984 15 H 5.552469 4.613047 2.714936 4.052661 4.852625 16 H 4.956351 4.246360 3.449845 4.614141 4.943135 17 C 2.692586 2.476442 3.754594 4.221118 3.707617 18 H 2.484746 2.713672 4.614763 4.852994 4.052841 19 H 3.674324 3.430237 4.252801 4.937549 4.599074 11 12 13 14 15 11 H 0.000000 12 H 2.494320 0.000000 13 H 4.307736 2.464777 0.000000 14 C 2.680788 4.599445 5.303871 0.000000 15 H 2.486795 4.779313 5.914528 1.082567 0.000000 16 H 3.700281 5.564140 6.026183 1.082848 1.795226 17 C 4.620637 5.309135 4.608989 2.823902 3.879875 18 H 5.554082 5.914966 4.778645 3.889443 4.927666 19 H 4.968010 6.020565 5.544381 2.741717 3.773588 16 17 18 19 16 H 0.000000 17 C 2.698839 0.000000 18 H 3.733105 1.086068 0.000000 19 H 2.206022 1.089607 1.798871 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.819133 0.042559 0.357077 2 8 0 3.133645 -0.060970 -0.187183 3 8 0 1.448920 0.307307 1.707199 4 6 0 -0.623574 0.607677 -0.710491 5 6 0 -0.703821 -0.835279 -0.538028 6 1 0 -1.641146 2.501166 -0.349213 7 6 0 -1.723987 1.421579 -0.224576 8 6 0 -1.892218 -1.378849 0.107012 9 6 0 -2.905948 -0.574780 0.512238 10 6 0 -2.820488 0.858663 0.343123 11 1 0 -1.939224 -2.460141 0.234109 12 1 0 -3.804110 -0.979828 0.977418 13 1 0 -3.657731 1.463660 0.689203 14 6 0 0.391162 -1.624499 -0.794302 15 1 0 0.450906 -2.641500 -0.428116 16 1 0 1.123869 -1.427849 -1.566979 17 6 0 0.574050 1.175277 -1.114029 18 1 0 0.740632 2.243288 -1.008451 19 1 0 1.189099 0.750834 -1.907003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0211863 0.6986267 0.6487041 ********************************************************************** 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 -- -1.17998 -1.10958 -1.09130 -1.03108 -0.99648 Alpha occ. eigenvalues -- -0.90936 -0.85974 -0.78245 -0.73869 -0.73011 Alpha occ. eigenvalues -- -0.64046 -0.61933 -0.60024 -0.55855 -0.55142 Alpha occ. eigenvalues -- -0.54151 -0.53668 -0.53270 -0.52258 -0.51255 Alpha occ. eigenvalues -- -0.48196 -0.46668 -0.44390 -0.43641 -0.43264 Alpha occ. eigenvalues -- -0.41593 -0.39774 -0.33915 -0.31879 Alpha virt. eigenvalues -- -0.05782 -0.01447 0.01584 0.02764 0.05005 Alpha virt. eigenvalues -- 0.08261 0.10120 0.13164 0.13484 0.15020 Alpha virt. eigenvalues -- 0.16060 0.16873 0.17532 0.18349 0.19535 Alpha virt. eigenvalues -- 0.19762 0.20209 0.20445 0.20778 0.21425 Alpha virt. eigenvalues -- 0.21541 0.21571 0.22077 0.28741 0.28995 Alpha virt. eigenvalues -- 0.29857 0.29943 0.33475 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17998 -1.10958 -1.09130 -1.03108 -0.99648 1 1 S 1S 0.63375 -0.02774 -0.00740 -0.02396 0.00289 2 1PX 0.15161 -0.12190 -0.29838 0.09867 -0.00954 3 1PY 0.03594 0.00638 0.06855 0.00202 0.04703 4 1PZ 0.13683 0.00166 0.36133 0.07892 -0.02027 5 1D 0 0.03827 0.00588 0.07480 0.00416 -0.00061 6 1D+1 -0.06961 0.01534 0.01066 -0.01657 0.00297 7 1D-1 0.02264 -0.00116 0.01742 0.00445 -0.00433 8 1D+2 0.04889 -0.01257 -0.04595 0.00664 -0.00010 9 1D-2 -0.01418 0.00190 0.00206 -0.00140 -0.00431 10 2 O 1S 0.42772 -0.16064 -0.56998 0.08880 -0.00750 11 1PX -0.22829 0.04964 0.18026 -0.00852 0.00000 12 1PY 0.02543 -0.00510 -0.00881 0.00293 0.01096 13 1PZ 0.12152 -0.03172 -0.04290 0.03091 -0.00510 14 3 O 1S 0.44479 0.02182 0.58800 0.07285 -0.01641 15 1PX 0.09327 -0.01933 0.02586 0.02718 -0.00383 16 1PY -0.04571 -0.00045 -0.03530 -0.00438 0.01203 17 1PZ -0.24393 -0.00883 -0.18020 -0.00704 -0.00024 18 4 C 1S 0.06539 0.41384 -0.05692 -0.25572 0.28824 19 1PX 0.02859 -0.03440 0.00584 -0.18609 0.00674 20 1PY -0.00819 -0.05452 0.00831 0.04273 0.20665 21 1PZ 0.00527 0.04143 0.00348 0.05935 -0.00241 22 5 C 1S 0.05685 0.41155 -0.06273 -0.24545 -0.31044 23 1PX 0.02325 -0.02818 0.00396 -0.18482 0.00986 24 1PY 0.01185 0.06729 -0.00424 -0.01330 0.19968 25 1PZ 0.00133 0.02499 0.00349 0.06716 -0.04045 26 6 H 1S 0.00707 0.09991 -0.01476 0.04298 0.17548 27 7 C 1S 0.01981 0.32828 -0.04839 0.16771 0.38502 28 1PX 0.01069 0.01089 0.00255 -0.15709 0.03258 29 1PY -0.00800 -0.11836 0.01724 -0.04518 -0.00772 30 1PZ -0.00210 0.00553 -0.00060 0.07432 -0.01442 31 8 C 1S 0.01640 0.32595 -0.05297 0.17799 -0.38121 32 1PX 0.00893 0.02373 -0.00126 -0.14719 -0.04219 33 1PY 0.00633 0.11404 -0.01707 0.07918 0.00237 34 1PZ -0.00326 -0.02150 0.00371 0.05889 0.01945 35 9 C 1S 0.00817 0.29651 -0.05072 0.38853 -0.16384 36 1PX 0.00554 0.10185 -0.01559 0.04224 -0.06935 37 1PY 0.00119 0.03377 -0.00533 0.05842 0.12955 38 1PZ -0.00231 -0.05130 0.00834 -0.02653 0.02098 39 10 C 1S 0.00855 0.29684 -0.04935 0.38462 0.18173 40 1PX 0.00586 0.09683 -0.01379 0.03261 0.08338 41 1PY -0.00204 -0.05627 0.00979 -0.07006 0.10862 42 1PZ -0.00206 -0.04090 0.00625 -0.01060 -0.04910 43 11 H 1S 0.00519 0.09904 -0.01684 0.04778 -0.17480 44 12 H 1S 0.00141 0.08383 -0.01509 0.14449 -0.06620 45 13 H 1S 0.00150 0.08391 -0.01463 0.14297 0.07364 46 14 C 1S 0.05692 0.19527 -0.04958 -0.30613 -0.30898 47 1PX 0.00667 -0.08320 0.00209 0.04782 0.10227 48 1PY 0.02690 0.07299 -0.01273 -0.08329 -0.01114 49 1PZ 0.01096 0.02062 0.00602 0.00148 -0.03403 50 15 H 1S 0.01815 0.06357 -0.01676 -0.10191 -0.14252 51 16 H 1S 0.03440 0.06845 -0.03402 -0.14000 -0.09602 52 17 C 1S 0.08291 0.19843 -0.04877 -0.32775 0.29437 53 1PX 0.01272 -0.09269 -0.00290 0.06131 -0.09460 54 1PY -0.02682 -0.05469 0.01432 0.07373 0.01533 55 1PZ 0.02828 0.03463 0.00865 -0.01649 0.02970 56 18 H 1S 0.03043 0.06531 -0.01596 -0.11168 0.13924 57 19 H 1S 0.04295 0.06928 -0.03711 -0.14677 0.09308 6 7 8 9 10 O O O O O Eigenvalues -- -0.90936 -0.85974 -0.78245 -0.73869 -0.73011 1 1 S 1S 0.01560 0.09885 0.01172 -0.23144 0.44580 2 1PX -0.01879 -0.08310 0.00235 0.03970 -0.05775 3 1PY 0.06940 -0.00044 0.01371 -0.07682 -0.04958 4 1PZ -0.02975 -0.07488 -0.00831 0.05134 -0.03778 5 1D 0 0.00071 0.00182 0.00211 0.00079 -0.00647 6 1D+1 0.00455 0.01281 0.00103 -0.00618 0.00699 7 1D-1 -0.00676 -0.00327 -0.00131 0.00834 -0.00046 8 1D+2 -0.00103 -0.01087 -0.00683 0.00499 -0.00714 9 1D-2 -0.00524 0.00144 -0.00013 0.00053 0.00184 10 2 O 1S -0.02266 -0.12456 -0.03275 0.23041 -0.43627 11 1PX -0.00279 -0.02854 -0.00794 0.12031 -0.23872 12 1PY 0.02007 -0.00007 0.00578 -0.04710 -0.00439 13 1PZ -0.00915 -0.02710 -0.00414 -0.02746 0.08879 14 3 O 1S -0.02009 -0.06587 -0.00007 0.22417 -0.44213 15 1PX -0.00501 -0.01793 0.00447 -0.02023 0.04929 16 1PY 0.01848 -0.00025 0.00615 -0.00826 -0.06486 17 1PZ -0.00606 -0.02388 -0.00121 0.12730 -0.24603 18 4 C 1S 0.11224 -0.21319 -0.20994 0.20327 0.06410 19 1PX 0.16866 0.20993 -0.02786 -0.08476 -0.09269 20 1PY 0.07056 0.04152 0.31117 0.15144 0.02554 21 1PZ -0.06665 -0.08364 -0.00189 0.00505 0.08388 22 5 C 1S -0.14484 -0.18543 -0.20071 -0.18261 -0.11538 23 1PX -0.14791 0.21317 -0.06266 0.14284 0.03977 24 1PY 0.09792 -0.10307 -0.30353 0.06998 0.09479 25 1PZ 0.04600 -0.07169 0.07096 -0.08998 0.00817 26 6 H 1S -0.11861 -0.06796 0.24983 0.05706 0.03855 27 7 C 1S -0.28632 -0.17642 0.29241 0.09310 0.09503 28 1PX 0.15801 -0.16073 -0.00923 0.23950 0.10662 29 1PY -0.00430 0.03775 0.19812 -0.00836 -0.01837 30 1PZ -0.07030 0.08068 -0.00844 -0.12217 -0.04072 31 8 C 1S 0.27633 -0.19121 0.29385 -0.12639 -0.02648 32 1PX -0.17387 -0.13869 -0.02461 -0.23316 -0.12561 33 1PY 0.03159 -0.00214 -0.19322 0.02642 0.03251 34 1PZ 0.07651 0.07325 0.03393 0.10816 0.06693 35 9 C 1S 0.29351 0.28017 -0.10738 0.23721 0.07961 36 1PX 0.04879 -0.14602 0.09981 -0.09333 0.01187 37 1PY -0.18629 0.14152 -0.21156 -0.11359 -0.09517 38 1PZ -0.00697 0.05892 -0.02606 0.05369 0.00733 39 10 C 1S -0.26381 0.30940 -0.10046 -0.20241 -0.13919 40 1PX -0.07961 -0.15634 0.12294 0.02223 0.08101 41 1PY -0.17942 -0.08725 0.19086 -0.15068 -0.04934 42 1PZ 0.05489 0.08445 -0.07321 -0.00027 -0.03019 43 11 H 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1PZ 0.97078 22 5 C 1S 1.08849 23 1PX 0.94496 24 1PY 0.95261 25 1PZ 0.96243 26 6 H 1S 0.84488 27 7 C 1S 1.10993 28 1PX 0.98541 29 1PY 1.06832 30 1PZ 1.00649 31 8 C 1S 1.11095 32 1PX 0.98410 33 1PY 1.07189 34 1PZ 1.00513 35 9 C 1S 1.10782 36 1PX 1.03908 37 1PY 0.98407 38 1PZ 0.99607 39 10 C 1S 1.10802 40 1PX 1.03105 41 1PY 0.99949 42 1PZ 0.98764 43 11 H 1S 0.84482 44 12 H 1S 0.84993 45 13 H 1S 0.84992 46 14 C 1S 1.13287 47 1PX 1.06249 48 1PY 1.11600 49 1PZ 1.09861 50 15 H 1S 0.83493 51 16 H 1S 0.82795 52 17 C 1S 1.13483 53 1PX 1.05792 54 1PY 1.14732 55 1PZ 1.08902 56 18 H 1S 0.83244 57 19 H 1S 0.82138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.619286 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.681951 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652897 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956584 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.948494 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844877 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849920 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.409975 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834933 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.827949 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.429092 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832440 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821384 Mulliken charges: 1 1 S 1.380714 2 O -0.681951 3 O -0.652897 4 C 0.043416 5 C 0.051506 6 H 0.155123 7 C -0.170154 8 C -0.172063 9 C -0.127042 10 C -0.126205 11 H 0.155176 12 H 0.150070 13 H 0.150080 14 C -0.409975 15 H 0.165067 16 H 0.172051 17 C -0.429092 18 H 0.167560 19 H 0.178616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.380714 2 O -0.681951 3 O -0.652897 4 C 0.043416 5 C 0.051506 7 C -0.015031 8 C -0.016888 9 C 0.023028 10 C 0.023875 14 C -0.072857 17 C -0.082916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1709 Y= -0.3502 Z= -1.9381 Tot= 3.7328 N-N= 3.376118009511D+02 E-N=-6.033178181901D+02 KE=-3.434057825687D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179980 -0.912138 2 O -1.109577 -1.101109 3 O -1.091298 -0.870248 4 O -1.031076 -1.024438 5 O -0.996484 -1.002485 6 O -0.909355 -0.909953 7 O -0.859742 -0.859814 8 O -0.782446 -0.777143 9 O -0.738693 -0.710999 10 O -0.730105 -0.633497 11 O -0.640461 -0.624396 12 O -0.619329 -0.575157 13 O -0.600238 -0.605767 14 O -0.558550 -0.456985 15 O -0.551419 -0.423496 16 O -0.541510 -0.416173 17 O -0.536676 -0.519200 18 O -0.532703 -0.434295 19 O -0.522576 -0.532547 20 O -0.512549 -0.482444 21 O -0.481961 -0.443770 22 O -0.466681 -0.447574 23 O -0.443900 -0.438863 24 O -0.436414 -0.269221 25 O -0.432645 -0.268055 26 O -0.415934 -0.377012 27 O -0.397743 -0.404168 28 O -0.339153 -0.333461 29 O -0.318790 -0.315879 30 V -0.057817 -0.287343 31 V -0.014475 -0.187051 32 V 0.015841 -0.262904 33 V 0.027636 -0.222594 34 V 0.050052 -0.100217 35 V 0.082611 -0.237824 36 V 0.101203 -0.039433 37 V 0.131635 -0.212824 38 V 0.134844 -0.206298 39 V 0.150202 -0.228545 40 V 0.160600 -0.195775 41 V 0.168729 -0.217767 42 V 0.175317 -0.199709 43 V 0.183487 -0.207449 44 V 0.195346 -0.234358 45 V 0.197616 -0.225719 46 V 0.202087 -0.239792 47 V 0.204453 -0.246264 48 V 0.207784 -0.266669 49 V 0.214247 -0.232468 50 V 0.215414 -0.229827 51 V 0.215712 -0.232705 52 V 0.220771 -0.222572 53 V 0.287414 -0.081886 54 V 0.289950 -0.123211 55 V 0.298573 -0.106846 56 V 0.299426 -0.082106 57 V 0.334751 -0.034949 Total kinetic energy from orbitals=-3.434057825687D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|FM1914|09-Feb-201 7|0||# opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|S, -0.4230609891,-0.2123078301,0.7343670726|O,0.9253105863,-0.1819422929, 0.2697726789|O,-0.8867646121,-0.1556718048,2.0803804115|C,-2.823343261 6,0.3915354053,-0.4057624022|C,-2.8389730212,-1.0634483277,-0.43868086 82|H,-3.957409671,2.1701833293,0.1433995905|C,-3.9915697625,1.08123553 06,0.1129088185|C,-4.0341668019,-1.7426334792,0.045107077|C,-5.1106353 425,-1.0476220678,0.488454892|C,-5.0895178331,0.3977058808,0.523723109 3|H,-4.0326635096,-2.8320747741,0.0191996064|H,-6.0128941257,-1.552095 5258,0.8328174594|H,-5.9762010448,0.9116727092,0.8930461176|C,-1.69120 59672,-1.7611735793,-0.7273727007|H,-1.600951799,-2.8159669584,-0.5010 603521|H,-0.924656064,-1.426821811,-1.4152466785|C,-1.6346750144,1.061 0173443,-0.6469625322|H,-1.5302399765,2.1098232571,-0.3849637433|H,-0. 95204121,0.7787871045,-1.4479624267||Version=EM64W-G09RevD.01|State=1- A|HF=0.0046143|RMSD=4.768e-009|RMSF=1.064e-003|Dipole=-1.1907519,-0.08 29164,-0.8555576|PG=C01 [X(C8H8O2S1)]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 23:08:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.4230609891,-0.2123078301,0.7343670726 O,0,0.9253105863,-0.1819422929,0.2697726789 O,0,-0.8867646121,-0.1556718048,2.0803804115 C,0,-2.8233432616,0.3915354053,-0.4057624022 C,0,-2.8389730212,-1.0634483277,-0.4386808682 H,0,-3.957409671,2.1701833293,0.1433995905 C,0,-3.9915697625,1.0812355306,0.1129088185 C,0,-4.0341668019,-1.7426334792,0.045107077 C,0,-5.1106353425,-1.0476220678,0.488454892 C,0,-5.0895178331,0.3977058808,0.5237231093 H,0,-4.0326635096,-2.8320747741,0.0191996064 H,0,-6.0128941257,-1.5520955258,0.8328174594 H,0,-5.9762010448,0.9116727092,0.8930461176 C,0,-1.6912059672,-1.7611735793,-0.7273727007 H,0,-1.600951799,-2.8159669584,-0.5010603521 H,0,-0.924656064,-1.426821811,-1.4152466785 C,0,-1.6346750144,1.0610173443,-0.6469625322 H,0,-1.5302399765,2.1098232571,-0.3849637433 H,0,-0.95204121,0.7787871045,-1.4479624267 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4265 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4248 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.4787 frozen, calculate D2E/DX2 analyt! ! R4 R(1,17) 2.2355 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4554 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.4524 calculate D2E/DX2 analytically ! ! R7 R(4,17) 1.3854 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.3739 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.357 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.3559 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.0898 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.4459 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0861 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.9138 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 107.7483 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 107.3937 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 114.5479 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 112.626 calculate D2E/DX2 analytically ! ! A6 A(14,1,17) 73.3955 calculate D2E/DX2 analytically ! ! A7 A(5,4,7) 118.3047 calculate D2E/DX2 analytically ! ! A8 A(5,4,17) 119.2334 calculate D2E/DX2 analytically ! ! A9 A(7,4,17) 121.5218 calculate D2E/DX2 analytically ! ! A10 A(4,5,8) 117.8526 calculate D2E/DX2 analytically ! ! A11 A(4,5,14) 120.2301 calculate D2E/DX2 analytically ! ! A12 A(8,5,14) 121.2131 calculate D2E/DX2 analytically ! ! A13 A(4,7,6) 117.3375 calculate D2E/DX2 analytically ! ! A14 A(4,7,10) 121.3126 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 121.3422 calculate D2E/DX2 analytically ! ! A16 A(5,8,9) 121.3844 calculate D2E/DX2 analytically ! ! A17 A(5,8,11) 117.1866 calculate D2E/DX2 analytically ! ! A18 A(9,8,11) 121.4207 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 120.5818 calculate D2E/DX2 analytically ! ! A20 A(8,9,12) 121.5646 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 117.8529 calculate D2E/DX2 analytically ! ! A22 A(7,10,9) 120.5262 calculate D2E/DX2 analytically ! ! A23 A(7,10,13) 121.5695 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 117.9036 calculate D2E/DX2 analytically ! ! A25 A(1,14,5) 89.2068 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 116.2895 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 79.6011 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 121.3688 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 124.6158 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.0014 calculate D2E/DX2 analytically ! ! A31 A(1,17,4) 94.7148 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 110.4184 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 88.1175 calculate D2E/DX2 analytically ! ! A34 A(4,17,18) 120.4754 calculate D2E/DX2 analytically ! ! A35 A(4,17,19) 122.7075 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 111.5449 calculate D2E/DX2 analytically ! ! D1 D(2,1,14,5) -153.4005 calculate D2E/DX2 analytically ! ! D2 D(2,1,14,15) 81.5829 calculate D2E/DX2 analytically ! ! D3 D(2,1,14,16) -27.9392 calculate D2E/DX2 analytically ! ! D4 D(3,1,14,5) 57.7866 calculate D2E/DX2 analytically ! ! D5 D(3,1,14,15) -67.23 calculate D2E/DX2 analytically ! ! D6 D(3,1,14,16) -176.752 calculate D2E/DX2 analytically ! ! D7 D(17,1,14,5) -49.9804 calculate D2E/DX2 analytically ! ! D8 D(17,1,14,15) -174.997 calculate D2E/DX2 analytically ! ! D9 D(17,1,14,16) 75.4809 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,4) 153.8137 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) -81.177 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) 31.1459 calculate D2E/DX2 analytically ! ! D13 D(3,1,17,4) -60.2746 calculate D2E/DX2 analytically ! ! D14 D(3,1,17,18) 64.7347 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,19) 177.0576 calculate D2E/DX2 analytically ! ! D16 D(14,1,17,4) 49.9313 calculate D2E/DX2 analytically ! ! D17 D(14,1,17,18) 174.9405 calculate D2E/DX2 analytically ! ! D18 D(14,1,17,19) -72.7366 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,8) 0.3744 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,14) -170.1276 calculate D2E/DX2 analytically ! ! D21 D(17,4,5,8) 169.4528 calculate D2E/DX2 analytically ! ! D22 D(17,4,5,14) -1.0491 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,6) 179.1588 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) -1.8355 calculate D2E/DX2 analytically ! ! D25 D(17,4,7,6) 10.3424 calculate D2E/DX2 analytically ! ! D26 D(17,4,7,10) -170.6519 calculate D2E/DX2 analytically ! ! D27 D(5,4,17,1) -47.3021 calculate D2E/DX2 analytically ! ! D28 D(5,4,17,18) -164.3481 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,19) 43.488 calculate D2E/DX2 analytically ! ! D30 D(7,4,17,1) 121.413 calculate D2E/DX2 analytically ! ! D31 D(7,4,17,18) 4.3671 calculate D2E/DX2 analytically ! ! D32 D(7,4,17,19) -147.7968 calculate D2E/DX2 analytically ! ! D33 D(4,5,8,9) 1.2704 calculate D2E/DX2 analytically ! ! D34 D(4,5,8,11) -179.7663 calculate D2E/DX2 analytically ! ! D35 D(14,5,8,9) 171.6742 calculate D2E/DX2 analytically ! ! D36 D(14,5,8,11) -9.3626 calculate D2E/DX2 analytically ! ! D37 D(4,5,14,1) 42.5405 calculate D2E/DX2 analytically ! ! D38 D(4,5,14,15) 163.2267 calculate D2E/DX2 analytically ! ! D39 D(4,5,14,16) -34.2271 calculate D2E/DX2 analytically ! ! D40 D(8,5,14,1) -127.6374 calculate D2E/DX2 analytically ! ! D41 D(8,5,14,15) -6.9512 calculate D2E/DX2 analytically ! ! D42 D(8,5,14,16) 155.5951 calculate D2E/DX2 analytically ! ! D43 D(4,7,10,9) 1.6692 calculate D2E/DX2 analytically ! ! D44 D(4,7,10,13) -178.6424 calculate D2E/DX2 analytically ! ! D45 D(6,7,10,9) -179.3649 calculate D2E/DX2 analytically ! ! D46 D(6,7,10,13) 0.3235 calculate D2E/DX2 analytically ! ! D47 D(5,8,9,10) -1.5114 calculate D2E/DX2 analytically ! ! D48 D(5,8,9,12) 178.8057 calculate D2E/DX2 analytically ! ! D49 D(11,8,9,10) 179.5693 calculate D2E/DX2 analytically ! ! D50 D(11,8,9,12) -0.1137 calculate D2E/DX2 analytically ! ! D51 D(8,9,10,7) 0.0265 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,13) -179.6731 calculate D2E/DX2 analytically ! ! D53 D(12,9,10,7) 179.7209 calculate D2E/DX2 analytically ! ! D54 D(12,9,10,13) 0.0213 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 16 0 -0.423061 -0.212308 0.734367 2 8 0 0.925311 -0.181942 0.269773 3 8 0 -0.886765 -0.155672 2.080380 4 6 0 -2.823343 0.391535 -0.405762 5 6 0 -2.838973 -1.063448 -0.438681 6 1 0 -3.957410 2.170183 0.143400 7 6 0 -3.991570 1.081236 0.112909 8 6 0 -4.034167 -1.742633 0.045107 9 6 0 -5.110635 -1.047622 0.488455 10 6 0 -5.089518 0.397706 0.523723 11 1 0 -4.032664 -2.832075 0.019200 12 1 0 -6.012894 -1.552096 0.832817 13 1 0 -5.976201 0.911673 0.893046 14 6 0 -1.691206 -1.761174 -0.727373 15 1 0 -1.600952 -2.815967 -0.501060 16 1 0 -0.924656 -1.426822 -1.415247 17 6 0 -1.634675 1.061017 -0.646963 18 1 0 -1.530240 2.109823 -0.384964 19 1 0 -0.952041 0.778787 -1.447962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426491 0.000000 3 O 1.424774 2.561759 0.000000 4 C 2.725046 3.851964 3.198543 0.000000 5 C 2.817288 3.930495 3.313736 1.455440 0.000000 6 H 4.303153 5.421201 4.311654 2.179742 3.470748 7 C 3.846260 5.078970 3.878234 1.452398 2.496477 8 C 3.982093 5.204099 4.070249 2.494805 1.457337 9 C 4.767764 6.101628 4.601183 2.846490 2.453626 10 C 4.710871 6.048028 4.515810 2.449394 2.850639 11 H 4.517065 5.627388 4.616089 3.469108 2.182336 12 H 5.748996 7.094577 5.457437 3.935101 3.453876 13 H 5.667969 7.015364 5.333981 3.449342 3.939137 14 C 2.478681 3.214721 3.332903 2.453431 1.373875 15 H 3.113318 3.730184 3.775059 3.433860 2.146604 16 H 2.519421 2.794887 3.719767 2.816113 2.179525 17 C 2.235495 2.989796 3.078653 1.385394 2.450932 18 H 2.805537 3.422075 3.409465 2.150596 3.432975 19 H 2.454517 2.719938 3.650572 2.176675 2.823649 6 7 8 9 10 6 H 0.000000 7 C 1.089910 0.000000 8 C 3.914804 2.825004 0.000000 9 C 3.435588 2.434210 1.355870 0.000000 10 C 2.137286 1.357008 2.433905 1.445912 0.000000 11 H 5.004366 3.914648 1.089750 2.136936 3.435545 12 H 4.307630 3.396830 2.138260 1.089564 2.179424 13 H 2.494261 2.139188 3.396445 2.179847 1.089389 14 C 4.620551 3.751938 2.467090 3.698633 4.215984 15 H 5.552469 4.613047 2.714936 4.052661 4.852625 16 H 4.956351 4.246360 3.449845 4.614141 4.943135 17 C 2.692586 2.476442 3.754594 4.221118 3.707617 18 H 2.484746 2.713672 4.614763 4.852994 4.052841 19 H 3.674324 3.430237 4.252801 4.937549 4.599074 11 12 13 14 15 11 H 0.000000 12 H 2.494320 0.000000 13 H 4.307736 2.464777 0.000000 14 C 2.680788 4.599445 5.303871 0.000000 15 H 2.486795 4.779313 5.914528 1.082567 0.000000 16 H 3.700281 5.564140 6.026183 1.082848 1.795226 17 C 4.620637 5.309135 4.608989 2.823902 3.879875 18 H 5.554082 5.914966 4.778645 3.889443 4.927666 19 H 4.968010 6.020565 5.544381 2.741717 3.773588 16 17 18 19 16 H 0.000000 17 C 2.698839 0.000000 18 H 3.733105 1.086068 0.000000 19 H 2.206022 1.089607 1.798871 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.819133 0.042559 0.357077 2 8 0 3.133645 -0.060970 -0.187183 3 8 0 1.448920 0.307307 1.707199 4 6 0 -0.623574 0.607677 -0.710491 5 6 0 -0.703821 -0.835279 -0.538028 6 1 0 -1.641146 2.501166 -0.349213 7 6 0 -1.723987 1.421579 -0.224576 8 6 0 -1.892218 -1.378849 0.107012 9 6 0 -2.905948 -0.574780 0.512238 10 6 0 -2.820488 0.858663 0.343123 11 1 0 -1.939224 -2.460141 0.234109 12 1 0 -3.804110 -0.979828 0.977418 13 1 0 -3.657731 1.463660 0.689203 14 6 0 0.391162 -1.624499 -0.794302 15 1 0 0.450906 -2.641500 -0.428116 16 1 0 1.123869 -1.427849 -1.566979 17 6 0 0.574050 1.175277 -1.114029 18 1 0 0.740632 2.243288 -1.008451 19 1 0 1.189099 0.750834 -1.907003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0211863 0.6986267 0.6487041 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.437663862549 0.080424678526 0.674777009326 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 5.921729943464 -0.115217461217 -0.353723720946 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 2.738062209115 0.580726171942 3.226139060545 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 -1.178383507515 1.148343321396 -1.342633296066 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 -1.330029463092 -1.578448694884 -1.016726237249 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 H6 Shell 6 S 6 bf 26 - 26 -3.101317075256 4.726517844679 -0.659917385594 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 C7 Shell 7 SP 6 bf 27 - 30 -3.257863577251 2.686395101919 -0.424387591047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 31 - 34 -3.575773841962 -2.605646398293 0.202222821401 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 35 - 38 -5.491445734938 -1.086177370817 0.967989630060 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 C10 Shell 10 SP 6 bf 39 - 42 -5.329949936123 1.622637666068 0.648408324119 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 H11 Shell 11 S 6 bf 43 - 43 -3.664601585554 -4.648992196339 0.442402620923 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 -7.188725150601 -1.851605733332 1.847052487814 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 45 - 45 -6.912109024197 2.765917207724 1.302405116551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 0.739188455962 -3.069858874102 -1.501013974894 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 0.852087987293 -4.991711891268 -0.809022736941 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 2.123804890555 -2.698243572431 -2.961160843631 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 1.084797169383 2.220952336888 -2.105210652332 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.399592100298 4.239200510015 -1.905695792362 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 2.247071449263 1.418870759683 -3.603712476717 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6118009511 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\fm1914\YEAR 3\TS\Exeercise3\Chelatenew\TStry4.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) = 0.461433324045E-02 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.44D-01 Max=5.69D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.41D-02 Max=7.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.51D-02 Max=2.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.09D-03 Max=8.04D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.46D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.46D-04 Max=3.78D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.37D-04 Max=1.15D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.57D-05 Max=3.54D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.01D-05 Max=1.26D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.47D-06 Max=3.37D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.25D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 4 RMS=1.65D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=3.05D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.45D-09 Max=3.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 113.65 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 -- -1.17998 -1.10958 -1.09130 -1.03108 -0.99648 Alpha occ. eigenvalues -- -0.90936 -0.85974 -0.78245 -0.73869 -0.73011 Alpha occ. eigenvalues -- -0.64046 -0.61933 -0.60024 -0.55855 -0.55142 Alpha occ. eigenvalues -- -0.54151 -0.53668 -0.53270 -0.52258 -0.51255 Alpha occ. eigenvalues -- -0.48196 -0.46668 -0.44390 -0.43641 -0.43264 Alpha occ. eigenvalues -- -0.41593 -0.39774 -0.33915 -0.31879 Alpha virt. eigenvalues -- -0.05782 -0.01447 0.01584 0.02764 0.05005 Alpha virt. eigenvalues -- 0.08261 0.10120 0.13164 0.13484 0.15020 Alpha virt. eigenvalues -- 0.16060 0.16873 0.17532 0.18349 0.19535 Alpha virt. eigenvalues -- 0.19762 0.20209 0.20445 0.20778 0.21425 Alpha virt. eigenvalues -- 0.21541 0.21571 0.22077 0.28741 0.28995 Alpha virt. eigenvalues -- 0.29857 0.29943 0.33475 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17998 -1.10958 -1.09130 -1.03108 -0.99648 1 1 S 1S 0.63375 -0.02774 -0.00740 -0.02396 0.00289 2 1PX 0.15161 -0.12190 -0.29838 0.09867 -0.00954 3 1PY 0.03594 0.00638 0.06855 0.00202 0.04703 4 1PZ 0.13683 0.00166 0.36133 0.07892 -0.02027 5 1D 0 0.03827 0.00588 0.07480 0.00416 -0.00061 6 1D+1 -0.06961 0.01534 0.01066 -0.01657 0.00297 7 1D-1 0.02264 -0.00116 0.01742 0.00445 -0.00433 8 1D+2 0.04889 -0.01257 -0.04595 0.00664 -0.00010 9 1D-2 -0.01418 0.00190 0.00206 -0.00140 -0.00431 10 2 O 1S 0.42772 -0.16064 -0.56998 0.08880 -0.00750 11 1PX -0.22829 0.04964 0.18026 -0.00852 0.00000 12 1PY 0.02543 -0.00510 -0.00881 0.00293 0.01096 13 1PZ 0.12152 -0.03172 -0.04290 0.03091 -0.00510 14 3 O 1S 0.44479 0.02182 0.58800 0.07285 -0.01641 15 1PX 0.09327 -0.01933 0.02586 0.02718 -0.00383 16 1PY -0.04571 -0.00045 -0.03530 -0.00438 0.01203 17 1PZ -0.24393 -0.00883 -0.18020 -0.00704 -0.00024 18 4 C 1S 0.06539 0.41384 -0.05692 -0.25572 0.28824 19 1PX 0.02859 -0.03440 0.00584 -0.18609 0.00674 20 1PY -0.00819 -0.05452 0.00831 0.04273 0.20665 21 1PZ 0.00527 0.04143 0.00348 0.05935 -0.00241 22 5 C 1S 0.05685 0.41155 -0.06273 -0.24545 -0.31044 23 1PX 0.02325 -0.02818 0.00396 -0.18482 0.00986 24 1PY 0.01185 0.06729 -0.00424 -0.01330 0.19968 25 1PZ 0.00133 0.02499 0.00349 0.06716 -0.04045 26 6 H 1S 0.00707 0.09991 -0.01476 0.04298 0.17548 27 7 C 1S 0.01981 0.32828 -0.04839 0.16771 0.38502 28 1PX 0.01069 0.01089 0.00255 -0.15709 0.03258 29 1PY -0.00800 -0.11836 0.01724 -0.04518 -0.00772 30 1PZ -0.00210 0.00553 -0.00060 0.07432 -0.01442 31 8 C 1S 0.01640 0.32595 -0.05297 0.17799 -0.38121 32 1PX 0.00893 0.02373 -0.00126 -0.14719 -0.04219 33 1PY 0.00633 0.11404 -0.01707 0.07918 0.00237 34 1PZ -0.00326 -0.02150 0.00371 0.05889 0.01945 35 9 C 1S 0.00817 0.29651 -0.05072 0.38853 -0.16384 36 1PX 0.00554 0.10185 -0.01559 0.04224 -0.06935 37 1PY 0.00119 0.03377 -0.00533 0.05842 0.12955 38 1PZ -0.00231 -0.05130 0.00834 -0.02653 0.02098 39 10 C 1S 0.00855 0.29684 -0.04935 0.38462 0.18173 40 1PX 0.00586 0.09683 -0.01379 0.03261 0.08338 41 1PY -0.00204 -0.05627 0.00979 -0.07006 0.10862 42 1PZ -0.00206 -0.04090 0.00625 -0.01060 -0.04910 43 11 H 1S 0.00519 0.09904 -0.01684 0.04778 -0.17480 44 12 H 1S 0.00141 0.08383 -0.01509 0.14449 -0.06620 45 13 H 1S 0.00150 0.08391 -0.01463 0.14297 0.07364 46 14 C 1S 0.05692 0.19527 -0.04958 -0.30613 -0.30898 47 1PX 0.00667 -0.08320 0.00209 0.04782 0.10227 48 1PY 0.02690 0.07299 -0.01273 -0.08329 -0.01114 49 1PZ 0.01096 0.02062 0.00602 0.00148 -0.03403 50 15 H 1S 0.01815 0.06357 -0.01676 -0.10191 -0.14252 51 16 H 1S 0.03440 0.06845 -0.03402 -0.14000 -0.09602 52 17 C 1S 0.08291 0.19843 -0.04877 -0.32775 0.29437 53 1PX 0.01272 -0.09269 -0.00290 0.06131 -0.09460 54 1PY -0.02682 -0.05469 0.01432 0.07373 0.01533 55 1PZ 0.02828 0.03463 0.00865 -0.01649 0.02970 56 18 H 1S 0.03043 0.06531 -0.01596 -0.11168 0.13924 57 19 H 1S 0.04295 0.06928 -0.03711 -0.14677 0.09308 6 7 8 9 10 O O O O O Eigenvalues -- -0.90936 -0.85974 -0.78245 -0.73869 -0.73011 1 1 S 1S 0.01560 0.09885 0.01172 -0.23144 0.44580 2 1PX -0.01879 -0.08310 0.00235 0.03970 -0.05775 3 1PY 0.06940 -0.00044 0.01371 -0.07682 -0.04958 4 1PZ -0.02975 -0.07488 -0.00831 0.05134 -0.03778 5 1D 0 0.00071 0.00182 0.00211 0.00079 -0.00647 6 1D+1 0.00455 0.01281 0.00103 -0.00618 0.00699 7 1D-1 -0.00676 -0.00327 -0.00131 0.00834 -0.00046 8 1D+2 -0.00103 -0.01087 -0.00683 0.00499 -0.00714 9 1D-2 -0.00524 0.00144 -0.00013 0.00053 0.00184 10 2 O 1S -0.02266 -0.12456 -0.03275 0.23041 -0.43627 11 1PX -0.00279 -0.02854 -0.00794 0.12031 -0.23872 12 1PY 0.02007 -0.00007 0.00578 -0.04710 -0.00439 13 1PZ -0.00915 -0.02710 -0.00414 -0.02746 0.08879 14 3 O 1S -0.02009 -0.06587 -0.00007 0.22417 -0.44213 15 1PX -0.00501 -0.01793 0.00447 -0.02023 0.04929 16 1PY 0.01848 -0.00025 0.00615 -0.00826 -0.06486 17 1PZ -0.00606 -0.02388 -0.00121 0.12730 -0.24603 18 4 C 1S 0.11224 -0.21319 -0.20994 0.20327 0.06410 19 1PX 0.16866 0.20993 -0.02786 -0.08476 -0.09269 20 1PY 0.07056 0.04152 0.31117 0.15144 0.02554 21 1PZ -0.06665 -0.08364 -0.00189 0.00505 0.08388 22 5 C 1S -0.14484 -0.18543 -0.20071 -0.18261 -0.11538 23 1PX -0.14791 0.21317 -0.06266 0.14284 0.03977 24 1PY 0.09792 -0.10307 -0.30353 0.06998 0.09479 25 1PZ 0.04600 -0.07169 0.07096 -0.08998 0.00817 26 6 H 1S -0.11861 -0.06796 0.24983 0.05706 0.03855 27 7 C 1S -0.28632 -0.17642 0.29241 0.09310 0.09503 28 1PX 0.15801 -0.16073 -0.00923 0.23950 0.10662 29 1PY -0.00430 0.03775 0.19812 -0.00836 -0.01837 30 1PZ -0.07030 0.08068 -0.00844 -0.12217 -0.04072 31 8 C 1S 0.27633 -0.19121 0.29385 -0.12639 -0.02648 32 1PX -0.17387 -0.13869 -0.02461 -0.23316 -0.12561 33 1PY 0.03159 -0.00214 -0.19322 0.02642 0.03251 34 1PZ 0.07651 0.07325 0.03393 0.10816 0.06693 35 9 C 1S 0.29351 0.28017 -0.10738 0.23721 0.07961 36 1PX 0.04879 -0.14602 0.09981 -0.09333 0.01187 37 1PY -0.18629 0.14152 -0.21156 -0.11359 -0.09517 38 1PZ -0.00697 0.05892 -0.02606 0.05369 0.00733 39 10 C 1S -0.26381 0.30940 -0.10046 -0.20241 -0.13919 40 1PX -0.07961 -0.15634 0.12294 0.02223 0.08101 41 1PY -0.17942 -0.08725 0.19086 -0.15068 -0.04934 42 1PZ 0.05489 0.08445 -0.07321 -0.00027 -0.03019 43 11 H 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1PZ 0.97078 22 5 C 1S 1.08849 23 1PX 0.94496 24 1PY 0.95261 25 1PZ 0.96243 26 6 H 1S 0.84488 27 7 C 1S 1.10993 28 1PX 0.98541 29 1PY 1.06832 30 1PZ 1.00649 31 8 C 1S 1.11095 32 1PX 0.98410 33 1PY 1.07189 34 1PZ 1.00513 35 9 C 1S 1.10782 36 1PX 1.03908 37 1PY 0.98407 38 1PZ 0.99607 39 10 C 1S 1.10802 40 1PX 1.03105 41 1PY 0.99949 42 1PZ 0.98764 43 11 H 1S 0.84482 44 12 H 1S 0.84993 45 13 H 1S 0.84992 46 14 C 1S 1.13287 47 1PX 1.06249 48 1PY 1.11600 49 1PZ 1.09861 50 15 H 1S 0.83493 51 16 H 1S 0.82795 52 17 C 1S 1.13483 53 1PX 1.05792 54 1PY 1.14732 55 1PZ 1.08902 56 18 H 1S 0.83244 57 19 H 1S 0.82138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.619286 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.681951 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652897 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956584 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.948494 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844877 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.170154 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.172063 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127043 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.126205 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844824 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849930 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849920 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.409975 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834933 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.827949 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.429092 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832440 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821384 Mulliken charges: 1 1 S 1.380714 2 O -0.681951 3 O -0.652897 4 C 0.043416 5 C 0.051506 6 H 0.155123 7 C -0.170154 8 C -0.172063 9 C -0.127043 10 C -0.126205 11 H 0.155176 12 H 0.150070 13 H 0.150080 14 C -0.409975 15 H 0.165067 16 H 0.172051 17 C -0.429092 18 H 0.167560 19 H 0.178616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.380714 2 O -0.681951 3 O -0.652897 4 C 0.043416 5 C 0.051506 7 C -0.015031 8 C -0.016887 9 C 0.023028 10 C 0.023875 14 C -0.072857 17 C -0.082916 APT charges: 1 1 S 1.712754 2 O -0.997313 3 O -0.812478 4 C -0.136547 5 C -0.071670 6 H 0.175754 7 C -0.151397 8 C -0.160442 9 C -0.157927 10 C -0.178456 11 H 0.181252 12 H 0.190095 13 H 0.192493 14 C -0.216076 15 H 0.214899 16 H 0.107751 17 C -0.235316 18 H 0.221482 19 H 0.121168 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.712754 2 O -0.997313 3 O -0.812478 4 C -0.136547 5 C -0.071670 7 C 0.024357 8 C 0.020810 9 C 0.032168 10 C 0.014037 14 C 0.106574 17 C 0.107333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1709 Y= -0.3502 Z= -1.9381 Tot= 3.7328 N-N= 3.376118009511D+02 E-N=-6.033178181567D+02 KE=-3.434057825108D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179980 -0.912138 2 O -1.109577 -1.101109 3 O -1.091298 -0.870248 4 O -1.031076 -1.024438 5 O -0.996484 -1.002485 6 O -0.909355 -0.909953 7 O -0.859742 -0.859814 8 O -0.782446 -0.777143 9 O -0.738693 -0.710999 10 O -0.730105 -0.633497 11 O -0.640461 -0.624396 12 O -0.619329 -0.575157 13 O -0.600238 -0.605767 14 O -0.558550 -0.456985 15 O -0.551419 -0.423496 16 O -0.541510 -0.416173 17 O -0.536676 -0.519200 18 O -0.532703 -0.434295 19 O -0.522576 -0.532547 20 O -0.512549 -0.482444 21 O -0.481961 -0.443770 22 O -0.466681 -0.447574 23 O -0.443900 -0.438863 24 O -0.436414 -0.269221 25 O -0.432645 -0.268055 26 O -0.415934 -0.377012 27 O -0.397743 -0.404168 28 O -0.339153 -0.333461 29 O -0.318790 -0.315879 30 V -0.057817 -0.287343 31 V -0.014475 -0.187051 32 V 0.015841 -0.262904 33 V 0.027636 -0.222594 34 V 0.050052 -0.100217 35 V 0.082611 -0.237824 36 V 0.101203 -0.039433 37 V 0.131635 -0.212824 38 V 0.134844 -0.206298 39 V 0.150202 -0.228545 40 V 0.160600 -0.195775 41 V 0.168729 -0.217767 42 V 0.175317 -0.199709 43 V 0.183487 -0.207449 44 V 0.195346 -0.234358 45 V 0.197616 -0.225719 46 V 0.202087 -0.239792 47 V 0.204453 -0.246264 48 V 0.207784 -0.266669 49 V 0.214247 -0.232468 50 V 0.215414 -0.229827 51 V 0.215712 -0.232705 52 V 0.220771 -0.222572 53 V 0.287415 -0.081886 54 V 0.289950 -0.123211 55 V 0.298573 -0.106846 56 V 0.299426 -0.082106 57 V 0.334751 -0.034949 Total kinetic energy from orbitals=-3.434057825108D+01 Exact polarizability: 169.313 3.903 109.334 -15.686 2.528 62.308 Approx polarizability: 135.727 -3.898 86.279 -23.861 1.388 56.445 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 --- -534.1845 -1.4537 -0.0331 -0.0206 0.4631 15.7286 Low frequencies --- 23.9341 70.5093 85.5623 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 47.7799591 72.1715309 29.0688666 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 -- -534.1841 70.4720 85.5521 Red. masses -- 6.1597 7.5971 6.4735 Frc consts -- 1.0356 0.0222 0.0279 IR Inten -- 24.7584 2.6054 1.6748 Atom AN X Y Z X Y Z X Y Z 1 16 0.16 0.01 0.17 0.07 0.03 0.04 -0.05 0.03 -0.02 2 8 0.04 0.00 -0.03 -0.03 -0.16 -0.19 0.00 -0.13 0.14 3 8 -0.02 0.02 0.07 0.35 0.26 0.07 -0.17 0.36 -0.11 4 6 0.05 0.05 -0.05 -0.01 -0.01 0.13 0.04 -0.04 -0.01 5 6 0.04 -0.07 -0.03 -0.04 -0.01 0.05 -0.02 -0.05 -0.10 6 1 -0.01 0.02 0.03 0.01 -0.01 0.22 0.21 -0.01 0.32 7 6 -0.02 0.02 0.03 -0.03 -0.02 0.10 0.14 -0.02 0.18 8 6 -0.03 -0.01 0.03 -0.13 -0.04 -0.14 -0.05 -0.06 -0.17 9 6 0.01 -0.03 0.01 -0.18 -0.06 -0.23 0.04 -0.03 0.00 10 6 0.01 0.03 0.00 -0.12 -0.04 -0.10 0.15 -0.02 0.22 11 1 -0.02 -0.01 0.02 -0.16 -0.05 -0.22 -0.13 -0.07 -0.34 12 1 -0.01 0.01 0.01 -0.26 -0.08 -0.40 0.03 -0.03 -0.02 13 1 -0.01 -0.01 0.01 -0.15 -0.05 -0.15 0.24 0.01 0.40 14 6 -0.24 -0.18 -0.19 -0.04 -0.02 0.09 -0.03 -0.06 -0.10 15 1 -0.29 -0.24 -0.35 -0.08 -0.03 0.07 -0.06 -0.08 -0.15 16 1 0.17 0.06 0.25 0.02 -0.01 0.16 0.04 -0.03 -0.03 17 6 -0.25 0.15 -0.28 0.00 0.00 0.17 0.06 -0.08 -0.03 18 1 -0.21 0.13 -0.34 0.00 0.00 0.21 0.09 -0.08 -0.02 19 1 0.19 -0.10 0.21 -0.04 0.05 0.11 -0.03 -0.07 -0.10 4 5 6 A A A Frequencies -- 98.6113 160.5983 168.2916 Red. masses -- 6.4357 9.3941 3.9118 Frc consts -- 0.0369 0.1428 0.0653 IR Inten -- 3.9272 6.0756 8.9057 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.01 -0.03 0.18 -0.02 -0.16 0.00 -0.04 0.01 2 8 0.08 0.42 -0.03 0.35 -0.10 0.25 0.01 0.08 0.01 3 8 -0.01 -0.10 -0.02 -0.17 0.01 -0.26 0.03 0.13 -0.01 4 6 0.04 -0.10 0.06 -0.04 0.05 0.17 0.02 -0.03 0.04 5 6 -0.07 -0.09 0.03 -0.02 0.05 0.16 -0.04 -0.03 -0.05 6 1 0.26 -0.01 0.19 -0.08 0.02 0.21 -0.07 -0.03 -0.24 7 6 0.13 -0.01 0.10 -0.09 0.01 0.12 -0.03 -0.02 -0.11 8 6 -0.17 -0.01 -0.08 -0.02 0.02 0.14 0.03 0.01 0.10 9 6 -0.12 0.07 -0.10 -0.15 -0.03 -0.09 0.04 0.02 0.11 10 6 0.05 0.07 0.03 -0.19 -0.03 -0.11 -0.04 0.00 -0.10 11 1 -0.30 -0.02 -0.15 0.06 0.02 0.25 0.07 0.02 0.23 12 1 -0.20 0.13 -0.19 -0.20 -0.07 -0.21 0.11 0.05 0.26 13 1 0.11 0.14 0.06 -0.28 -0.07 -0.28 -0.09 0.00 -0.23 14 6 -0.12 -0.17 0.07 -0.06 0.05 0.00 -0.13 -0.07 -0.27 15 1 -0.20 -0.17 0.08 -0.02 0.03 -0.04 -0.16 -0.13 -0.43 16 1 -0.05 -0.20 0.13 -0.15 0.07 -0.08 -0.13 0.05 -0.23 17 6 0.08 -0.19 0.03 -0.08 0.05 0.04 0.11 -0.04 0.24 18 1 0.14 -0.19 -0.01 -0.07 0.05 0.05 0.12 -0.05 0.37 19 1 -0.04 -0.21 -0.05 -0.18 0.07 -0.03 0.08 0.08 0.13 7 8 9 A A A Frequencies -- 232.8561 245.3640 292.9571 Red. masses -- 5.5249 13.9251 3.7582 Frc consts -- 0.1765 0.4939 0.1900 IR Inten -- 9.5272 113.2809 21.8457 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.08 -0.02 -0.01 0.50 -0.06 -0.08 0.00 -0.01 2 8 0.16 -0.04 0.20 -0.08 -0.30 -0.03 0.01 0.03 0.16 3 8 0.19 -0.06 0.04 -0.07 -0.30 0.07 0.20 0.00 0.08 4 6 -0.12 -0.03 -0.14 0.07 -0.10 0.09 -0.04 0.00 0.00 5 6 -0.13 -0.01 -0.14 0.02 -0.09 0.05 -0.03 0.01 0.02 6 1 -0.24 -0.05 -0.38 0.19 -0.04 0.08 0.11 0.03 0.25 7 6 -0.14 -0.03 -0.18 0.12 -0.04 0.04 0.04 0.02 0.10 8 6 -0.15 -0.02 -0.17 0.00 -0.03 0.10 0.04 0.00 0.10 9 6 0.00 0.01 0.15 -0.01 0.02 -0.02 -0.04 0.00 -0.06 10 6 0.00 0.01 0.14 0.02 0.01 -0.09 -0.03 0.00 -0.04 11 1 -0.24 -0.03 -0.36 0.00 -0.01 0.21 0.10 0.01 0.24 12 1 0.09 0.03 0.33 -0.03 0.07 -0.03 -0.08 -0.01 -0.13 13 1 0.09 0.03 0.30 0.00 0.04 -0.22 -0.04 -0.01 -0.06 14 6 -0.04 0.04 0.03 -0.11 -0.17 -0.15 0.01 0.11 -0.17 15 1 -0.02 0.07 0.12 -0.17 -0.23 -0.33 0.15 0.08 -0.28 16 1 -0.02 0.00 0.05 0.02 -0.05 0.02 -0.14 0.23 -0.29 17 6 -0.03 -0.05 0.03 0.13 -0.11 0.12 -0.02 -0.15 -0.18 18 1 -0.05 -0.05 0.09 0.07 -0.08 0.05 0.09 -0.15 -0.38 19 1 -0.04 0.00 0.01 -0.06 -0.06 -0.08 -0.15 -0.34 -0.18 10 11 12 A A A Frequencies -- 370.8138 411.9036 443.5226 Red. masses -- 3.6333 2.5579 2.6119 Frc consts -- 0.2944 0.2557 0.3027 IR Inten -- 44.5643 0.5487 4.5560 Atom AN X Y Z X Y Z X Y Z 1 16 0.11 0.01 0.09 -0.01 0.00 0.00 0.01 0.00 0.01 2 8 0.00 -0.02 -0.15 0.00 0.01 0.00 0.00 0.00 -0.01 3 8 -0.14 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 4 6 -0.03 0.01 0.06 0.04 0.15 0.04 -0.02 -0.08 0.02 5 6 -0.04 0.01 0.05 -0.02 0.14 -0.06 -0.05 -0.10 -0.13 6 1 -0.11 0.00 -0.15 -0.13 0.05 0.13 0.25 0.00 0.30 7 6 -0.06 0.02 -0.04 -0.03 0.04 0.07 0.09 -0.01 0.13 8 6 -0.06 -0.02 -0.04 0.04 0.01 -0.08 -0.06 -0.01 -0.06 9 6 -0.02 0.00 0.04 0.06 -0.08 0.09 0.06 0.07 0.12 10 6 -0.03 0.00 0.03 -0.06 -0.09 -0.07 -0.08 0.04 -0.16 11 1 -0.11 -0.03 -0.15 0.13 0.00 -0.15 -0.11 0.00 0.01 12 1 -0.02 0.01 0.06 0.18 -0.12 0.28 0.22 0.13 0.48 13 1 -0.03 0.00 0.03 -0.19 -0.16 -0.25 -0.20 0.04 -0.47 14 6 0.08 0.20 -0.06 -0.12 -0.04 0.07 0.10 0.04 0.03 15 1 0.27 0.17 -0.22 -0.38 -0.03 0.15 0.21 0.07 0.07 16 1 -0.03 0.43 -0.12 0.05 -0.25 0.19 0.10 0.10 0.04 17 6 0.06 -0.22 -0.01 0.11 -0.06 -0.06 -0.09 0.02 -0.01 18 1 0.23 -0.23 -0.23 0.34 -0.09 -0.21 -0.15 0.02 0.10 19 1 -0.06 -0.47 0.02 -0.06 -0.29 -0.09 -0.06 0.12 -0.04 13 14 15 A A A Frequencies -- 452.4666 490.0605 559.4469 Red. masses -- 3.1031 4.8019 6.7535 Frc consts -- 0.3743 0.6795 1.2454 IR Inten -- 43.2529 4.1772 1.1638 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.01 -0.04 0.01 0.00 0.01 0.01 0.00 -0.01 2 8 -0.02 0.01 0.04 0.01 0.00 -0.01 0.01 0.00 0.00 3 8 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 4 6 0.07 -0.01 0.25 -0.19 -0.01 0.04 -0.16 0.03 0.05 5 6 0.12 -0.03 0.19 0.15 -0.05 -0.13 -0.16 0.00 0.04 6 1 -0.15 0.00 -0.42 -0.04 0.10 0.06 0.08 0.33 -0.01 7 6 -0.03 0.03 -0.07 -0.15 0.11 0.05 0.06 0.34 -0.06 8 6 -0.05 -0.03 -0.14 0.18 0.10 -0.04 0.03 -0.35 0.03 9 6 0.08 0.04 0.06 0.13 0.10 -0.12 0.25 -0.05 -0.12 10 6 0.00 0.04 -0.01 -0.14 0.14 0.08 0.25 0.00 -0.12 11 1 -0.28 -0.06 -0.51 0.14 0.12 0.11 0.05 -0.32 0.09 12 1 0.08 0.05 0.08 0.17 -0.06 -0.17 0.15 0.18 -0.08 13 1 -0.10 0.01 -0.20 -0.16 0.02 0.22 0.13 -0.21 -0.01 14 6 0.05 -0.05 -0.04 0.11 -0.17 -0.02 -0.14 0.07 0.08 15 1 0.00 -0.15 -0.30 -0.09 -0.16 0.07 -0.11 0.08 0.09 16 1 0.07 0.08 0.01 0.26 -0.36 0.08 -0.14 0.08 0.08 17 6 -0.06 0.03 -0.05 -0.12 -0.17 0.09 -0.15 -0.04 0.10 18 1 -0.11 0.05 -0.24 0.06 -0.20 0.05 -0.12 -0.05 0.12 19 1 -0.11 -0.06 -0.03 -0.27 -0.32 0.04 -0.17 -0.05 0.09 16 17 18 A A A Frequencies -- 700.9816 709.1207 773.7489 Red. masses -- 1.1955 2.6427 1.1240 Frc consts -- 0.3461 0.7830 0.3965 IR Inten -- 1.6080 0.6904 7.2591 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 2 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 4 6 -0.02 0.00 -0.04 0.11 0.00 0.24 -0.02 0.00 -0.01 5 6 0.02 0.01 0.06 -0.11 -0.05 -0.22 0.00 0.01 -0.01 6 1 0.00 0.00 0.02 -0.19 -0.06 -0.49 -0.12 -0.03 -0.27 7 6 0.01 0.00 0.02 0.00 -0.02 -0.02 0.02 0.00 0.03 8 6 0.02 0.01 -0.02 0.01 -0.01 0.03 0.02 0.01 0.03 9 6 0.03 0.01 0.02 -0.03 0.00 -0.05 0.00 0.00 0.02 10 6 -0.01 0.00 -0.01 0.04 0.01 0.06 0.02 0.00 0.03 11 1 -0.11 -0.02 -0.29 0.13 0.03 0.35 -0.06 -0.01 -0.16 12 1 -0.01 -0.02 -0.09 -0.07 0.01 -0.12 -0.13 -0.03 -0.27 13 1 -0.07 -0.02 -0.13 0.02 0.02 -0.01 -0.12 -0.02 -0.28 14 6 -0.03 -0.05 -0.06 0.00 0.01 -0.01 0.00 0.01 0.01 15 1 0.28 0.18 0.50 0.16 0.19 0.46 -0.08 -0.03 -0.08 16 1 -0.44 -0.25 -0.49 -0.10 -0.19 -0.15 0.08 0.04 0.09 17 6 -0.01 0.00 0.00 -0.02 0.04 -0.04 -0.02 -0.02 -0.06 18 1 -0.01 0.00 0.03 0.02 0.05 -0.20 0.23 -0.11 0.55 19 1 0.00 0.02 0.00 -0.13 -0.09 -0.06 -0.31 0.21 -0.39 19 20 21 A A A Frequencies -- 817.5812 821.2780 863.9947 Red. masses -- 1.2407 5.5890 2.6656 Frc consts -- 0.4886 2.2211 1.1724 IR Inten -- 72.8113 2.2779 5.6640 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 3 8 0.01 0.00 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.02 4 6 -0.01 0.00 -0.05 0.11 -0.02 -0.04 0.04 0.12 -0.06 5 6 -0.02 -0.01 -0.05 -0.11 0.00 0.05 0.03 -0.13 -0.02 6 1 -0.09 -0.02 -0.18 0.05 -0.21 -0.05 -0.19 0.16 0.08 7 6 0.01 0.00 0.05 -0.08 -0.21 0.05 -0.09 0.15 0.03 8 6 0.02 0.00 0.05 0.05 -0.22 -0.01 -0.10 -0.12 0.06 9 6 0.03 0.00 0.04 0.27 0.13 -0.15 -0.05 -0.02 0.03 10 6 0.01 0.01 0.04 -0.26 0.19 0.11 -0.05 0.03 0.02 11 1 -0.13 -0.03 -0.25 -0.06 -0.18 0.14 -0.20 -0.11 0.10 12 1 -0.21 -0.04 -0.44 0.31 0.02 -0.10 -0.12 0.11 0.02 13 1 -0.22 -0.03 -0.42 -0.28 0.08 0.16 -0.13 -0.09 0.04 14 6 0.00 0.03 0.01 -0.13 0.07 0.07 0.09 -0.12 -0.02 15 1 -0.06 0.01 -0.02 -0.05 0.03 -0.09 0.53 -0.05 0.05 16 1 0.14 0.02 0.13 -0.21 0.26 0.02 0.12 0.14 0.05 17 6 0.01 -0.01 0.05 0.14 0.04 -0.09 0.11 0.08 -0.04 18 1 -0.19 0.06 -0.31 0.07 0.04 0.08 0.56 -0.01 0.11 19 1 0.31 -0.12 0.33 0.22 0.25 -0.12 0.11 -0.11 0.05 22 23 24 A A A Frequencies -- 894.4245 945.6256 955.0428 Red. masses -- 1.4535 1.4899 1.7006 Frc consts -- 0.6851 0.7850 0.9139 IR Inten -- 1.1530 5.8325 31.1131 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.08 -0.01 -0.04 3 8 0.00 0.00 0.00 -0.01 0.00 0.03 -0.03 0.02 0.10 4 6 0.02 0.00 0.06 0.02 -0.01 0.02 0.01 0.00 0.02 5 6 -0.02 -0.01 -0.06 0.02 0.01 0.01 0.00 0.00 0.00 6 1 0.27 0.01 0.48 -0.13 0.04 -0.18 0.15 0.08 0.42 7 6 -0.03 -0.04 -0.09 -0.01 0.07 0.05 -0.06 0.04 -0.08 8 6 0.03 -0.01 0.10 -0.02 -0.05 0.06 -0.06 -0.04 -0.07 9 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.01 0.00 0.07 10 6 -0.03 0.00 -0.06 -0.04 0.02 -0.03 0.01 0.01 0.07 11 1 -0.27 -0.07 -0.48 -0.13 -0.06 -0.17 0.15 0.01 0.40 12 1 -0.15 0.01 -0.30 0.04 0.06 0.22 -0.19 -0.01 -0.32 13 1 0.17 0.06 0.31 0.04 -0.02 0.24 -0.19 -0.06 -0.29 14 6 0.01 0.02 -0.01 0.05 0.05 -0.08 0.05 -0.01 -0.01 15 1 -0.09 0.04 0.07 -0.29 0.10 0.21 -0.18 -0.07 -0.11 16 1 0.13 -0.08 0.08 0.27 -0.39 0.06 -0.06 -0.22 -0.15 17 6 -0.01 0.03 0.00 0.04 -0.08 -0.06 0.05 -0.01 -0.03 18 1 0.13 0.00 -0.03 -0.34 -0.01 0.15 -0.24 0.06 -0.11 19 1 -0.17 -0.07 -0.08 0.34 0.35 -0.02 -0.01 0.25 -0.20 25 26 27 A A A Frequencies -- 957.6607 975.5253 985.4545 Red. masses -- 1.6150 2.6080 1.6937 Frc consts -- 0.8726 1.4623 0.9691 IR Inten -- 8.6468 199.8233 0.0348 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.00 0.00 0.00 2 8 0.01 0.00 -0.01 0.17 -0.02 -0.08 0.00 0.00 0.00 3 8 -0.01 0.00 0.01 -0.06 0.03 0.18 0.00 0.00 0.00 4 6 -0.03 0.01 -0.06 -0.03 0.01 -0.05 0.01 0.00 0.03 5 6 0.04 0.02 0.05 -0.03 -0.02 -0.05 -0.01 -0.01 -0.02 6 1 0.06 -0.08 -0.08 -0.20 -0.01 -0.33 0.15 0.04 0.33 7 6 0.03 -0.08 0.00 0.04 0.01 0.07 -0.04 0.01 -0.09 8 6 -0.05 -0.09 0.01 0.04 0.01 0.07 0.05 0.02 0.08 9 6 -0.02 0.02 -0.03 -0.02 0.01 -0.04 -0.06 -0.02 -0.13 10 6 0.02 0.03 0.04 -0.02 -0.02 -0.04 0.06 0.01 0.13 11 1 -0.06 -0.06 0.14 -0.20 -0.03 -0.33 -0.14 -0.02 -0.34 12 1 0.02 0.16 0.17 0.09 0.02 0.18 0.26 0.02 0.51 13 1 -0.03 0.11 -0.23 0.09 0.00 0.19 -0.26 -0.07 -0.50 14 6 0.04 0.06 -0.08 0.02 -0.05 0.07 -0.01 -0.01 0.01 15 1 -0.34 0.10 0.20 0.00 -0.20 -0.37 0.07 0.00 -0.01 16 1 0.26 -0.41 0.05 -0.23 0.09 -0.16 -0.01 0.08 0.02 17 6 -0.03 0.09 0.06 0.03 0.06 0.04 0.01 -0.01 -0.01 18 1 0.33 0.02 -0.18 -0.03 0.10 -0.39 -0.06 0.00 0.02 19 1 -0.35 -0.34 -0.01 -0.26 -0.04 -0.16 0.04 0.07 -0.03 28 29 30 A A A Frequencies -- 1017.7453 1050.9177 1105.1280 Red. masses -- 1.7778 1.2344 1.7866 Frc consts -- 1.0850 0.8032 1.2856 IR Inten -- 55.7670 6.5391 3.6358 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.01 0.04 -0.02 0.01 -0.02 0.00 0.00 0.00 2 8 -0.11 0.01 0.05 0.04 0.00 -0.02 0.00 0.00 0.00 3 8 0.03 -0.02 -0.09 -0.01 0.00 0.02 0.00 0.00 0.00 4 6 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.04 0.01 5 6 -0.01 -0.01 -0.05 0.00 -0.01 -0.02 -0.02 -0.04 0.02 6 1 -0.07 0.02 -0.05 0.06 -0.02 0.02 -0.54 0.01 0.27 7 6 0.00 0.03 0.02 0.00 -0.02 -0.01 -0.02 -0.06 0.01 8 6 -0.01 -0.03 0.03 0.00 0.00 0.00 -0.02 0.06 0.00 9 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.08 0.14 -0.05 10 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.07 -0.16 -0.02 11 1 -0.11 -0.04 -0.06 0.00 0.00 -0.01 -0.53 0.12 0.26 12 1 -0.02 0.07 0.04 -0.01 0.01 0.01 0.00 0.30 -0.03 13 1 -0.02 -0.03 0.03 0.02 0.04 -0.02 -0.03 -0.30 0.04 14 6 0.09 0.00 0.07 0.04 0.04 0.05 0.01 0.01 -0.01 15 1 -0.36 -0.21 -0.43 -0.23 -0.08 -0.21 -0.05 0.01 0.03 16 1 -0.37 -0.30 -0.44 -0.23 -0.18 -0.26 0.04 -0.04 0.01 17 6 0.04 0.03 0.01 -0.07 0.01 -0.06 0.00 -0.01 -0.01 18 1 -0.12 0.08 -0.23 0.34 -0.11 0.42 -0.03 -0.01 0.04 19 1 -0.17 0.09 -0.18 0.40 -0.24 0.44 0.07 0.02 0.03 31 32 33 A A A Frequencies -- 1165.4585 1193.2675 1220.1658 Red. masses -- 1.3386 1.0592 17.5865 Frc consts -- 1.0713 0.8886 15.4265 IR Inten -- 11.0703 1.3037 225.1200 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.07 0.38 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.04 -0.20 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.10 -0.53 4 6 -0.03 0.08 0.02 0.02 -0.04 0.00 -0.01 0.00 0.02 5 6 0.04 0.07 -0.04 0.02 0.03 -0.01 0.00 0.01 0.01 6 1 -0.30 -0.02 0.15 0.26 -0.05 -0.12 0.04 0.00 0.00 7 6 -0.01 -0.07 0.01 -0.02 -0.01 0.01 0.00 0.01 -0.01 8 6 0.00 -0.07 0.01 -0.02 0.01 0.01 0.00 -0.01 0.00 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.30 -0.09 -0.14 0.26 -0.01 -0.12 -0.01 -0.01 0.02 12 1 -0.21 0.53 0.05 -0.23 0.60 0.06 0.00 -0.01 0.01 13 1 0.27 0.48 -0.17 -0.30 -0.54 0.19 0.00 0.01 0.01 14 6 0.01 -0.04 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 15 1 0.17 -0.05 -0.06 0.03 0.00 0.00 -0.04 -0.01 0.00 16 1 -0.02 0.05 -0.01 -0.01 0.04 0.00 -0.08 -0.10 -0.13 17 6 -0.02 -0.05 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 18 1 -0.18 -0.01 0.06 0.02 0.00 0.00 -0.01 0.02 -0.06 19 1 0.03 0.04 0.00 -0.02 -0.04 0.01 -0.16 0.18 -0.24 34 35 36 A A A Frequencies -- 1269.5117 1300.1915 1315.2803 Red. masses -- 1.3145 1.1505 1.1851 Frc consts -- 1.2482 1.1459 1.2079 IR Inten -- 0.1201 23.9666 54.0923 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.09 0.02 0.05 0.04 -0.02 0.05 -0.04 -0.02 5 6 0.06 0.08 -0.04 0.02 0.05 -0.02 0.06 -0.02 -0.02 6 1 0.60 -0.11 -0.28 -0.06 0.00 0.03 -0.16 0.05 0.07 7 6 -0.01 -0.03 0.01 0.03 -0.02 -0.01 -0.01 0.03 0.00 8 6 0.01 -0.03 0.00 -0.03 -0.03 0.02 0.02 0.00 -0.01 9 6 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.06 0.01 10 6 0.00 -0.03 0.00 0.00 0.04 0.00 -0.01 0.03 0.00 11 1 -0.61 0.03 0.29 -0.11 -0.01 0.05 -0.17 0.01 0.08 12 1 -0.05 0.09 0.01 0.05 -0.17 -0.01 -0.08 0.14 0.03 13 1 0.06 0.08 -0.04 -0.11 -0.17 0.07 0.01 0.07 -0.01 14 6 0.00 -0.03 0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 15 1 0.07 -0.02 0.00 0.21 -0.03 -0.13 -0.54 0.08 0.34 16 1 -0.05 0.12 -0.02 0.04 -0.15 0.00 -0.20 0.59 -0.07 17 6 -0.01 -0.03 0.00 0.02 0.00 -0.01 0.01 0.01 0.00 18 1 -0.06 -0.01 -0.01 -0.56 0.06 0.38 -0.13 0.02 0.10 19 1 0.07 0.12 -0.01 -0.26 -0.53 0.06 -0.12 -0.20 0.00 37 38 39 A A A Frequencies -- 1356.0927 1380.5154 1453.4714 Red. masses -- 2.0716 1.9697 6.5986 Frc consts -- 2.2446 2.2118 8.2133 IR Inten -- 0.5034 4.5300 23.5210 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.09 0.02 -0.07 0.08 0.02 -0.16 0.36 0.04 5 6 0.08 0.09 -0.05 -0.06 -0.06 0.02 -0.19 -0.31 0.12 6 1 -0.24 -0.03 0.11 0.44 -0.07 -0.20 -0.02 -0.03 0.02 7 6 0.10 -0.09 -0.04 -0.04 0.00 0.02 0.21 -0.13 -0.09 8 6 -0.10 -0.07 0.06 -0.06 0.00 0.03 0.21 0.07 -0.11 9 6 -0.03 0.06 0.01 0.02 0.15 -0.02 -0.06 -0.16 0.04 10 6 0.04 0.08 -0.03 0.01 -0.14 0.01 -0.04 0.17 0.00 11 1 0.13 -0.07 -0.05 0.47 -0.04 -0.22 -0.01 0.03 0.01 12 1 0.17 -0.46 -0.04 0.13 -0.18 -0.05 -0.21 0.33 0.07 13 1 -0.24 -0.43 0.16 0.11 0.07 -0.06 -0.26 -0.29 0.15 14 6 0.05 -0.06 0.00 0.08 -0.06 -0.03 0.05 0.01 -0.02 15 1 -0.15 -0.01 0.13 -0.29 0.00 0.19 -0.25 -0.01 0.10 16 1 -0.09 0.30 -0.06 -0.01 0.27 -0.02 0.02 -0.06 -0.01 17 6 -0.08 -0.06 0.03 0.07 0.03 -0.04 0.04 -0.02 -0.02 18 1 0.16 -0.07 -0.15 -0.24 0.07 0.17 -0.24 0.05 0.09 19 1 0.10 0.30 -0.01 0.01 -0.20 0.05 0.05 0.05 0.00 40 41 42 A A A Frequencies -- 1509.0449 1624.0791 1641.0477 Red. masses -- 6.2097 9.5940 9.8489 Frc consts -- 8.3315 14.9096 15.6272 IR Inten -- 86.4224 4.2967 2.8641 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.31 0.25 -0.13 0.41 0.08 -0.16 0.01 0.00 0.00 5 6 0.16 -0.28 -0.02 -0.38 0.22 0.12 0.30 -0.15 -0.09 6 1 0.30 -0.07 -0.11 0.09 0.10 -0.04 0.02 0.16 -0.02 7 6 -0.16 -0.02 0.07 0.12 0.12 -0.07 0.28 0.15 -0.15 8 6 -0.13 0.07 0.05 0.12 -0.04 -0.05 0.24 -0.23 -0.09 9 6 0.08 -0.02 -0.04 -0.02 0.07 0.00 -0.26 0.34 0.09 10 6 0.06 -0.01 -0.03 -0.20 -0.15 0.11 -0.26 -0.26 0.15 11 1 0.27 0.02 -0.11 -0.10 -0.02 0.04 0.07 -0.18 0.00 12 1 0.09 -0.05 -0.03 -0.07 0.15 0.01 -0.17 0.02 0.09 13 1 0.11 0.09 -0.05 -0.06 0.11 0.03 -0.17 -0.04 0.09 14 6 -0.10 0.17 0.06 0.26 -0.20 -0.08 -0.23 0.17 0.07 15 1 -0.11 0.10 -0.03 -0.05 -0.15 0.06 0.04 0.12 -0.07 16 1 -0.19 -0.19 -0.13 0.18 0.10 -0.05 -0.15 -0.06 0.07 17 6 -0.17 -0.17 0.14 -0.30 -0.13 0.12 -0.03 -0.01 0.01 18 1 -0.12 -0.11 -0.07 0.07 -0.16 -0.05 -0.01 -0.01 -0.01 19 1 -0.27 0.23 -0.18 -0.15 0.11 0.08 -0.02 0.01 0.02 43 44 45 A A A Frequencies -- 1723.9254 2694.7080 2706.0393 Red. masses -- 9.5894 1.0935 1.0956 Frc consts -- 16.7912 4.6781 4.7268 IR Inten -- 0.3901 47.9810 61.3017 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.10 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 0.16 0.01 0.00 0.03 0.00 0.00 0.00 0.00 7 6 0.37 0.11 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.38 0.21 0.16 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.33 -0.26 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.33 -0.16 0.17 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.09 0.16 -0.05 0.00 0.01 0.00 0.00 -0.04 0.00 12 1 0.06 0.26 -0.05 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.01 0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 14 6 -0.01 0.02 0.00 0.01 0.01 -0.01 -0.04 -0.05 0.06 15 1 0.01 0.02 0.00 0.01 -0.07 0.02 -0.07 0.53 -0.17 16 1 -0.01 0.01 -0.02 -0.10 -0.02 0.10 0.56 0.11 -0.57 17 6 0.01 0.01 -0.01 -0.03 0.06 0.05 0.00 0.01 0.01 18 1 -0.01 0.01 0.00 -0.11 -0.50 -0.03 -0.02 -0.10 -0.01 19 1 0.02 0.00 0.02 0.49 -0.29 -0.62 0.07 -0.04 -0.09 46 47 48 A A A Frequencies -- 2744.3022 2748.7114 2753.6197 Red. masses -- 1.0695 1.0689 1.0693 Frc consts -- 4.7459 4.7582 4.7772 IR Inten -- 41.2263 49.9237 29.5888 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.45 -0.05 0.05 0.58 -0.07 0.04 0.47 -0.06 7 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.00 -0.04 0.00 8 6 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 9 6 0.03 0.02 -0.02 -0.03 0.00 0.01 -0.02 -0.01 0.01 10 6 -0.03 0.02 0.01 -0.03 0.01 0.01 0.03 -0.02 -0.01 11 1 0.02 0.47 -0.05 -0.02 -0.55 0.06 0.02 0.47 -0.05 12 1 -0.45 -0.20 0.23 0.33 0.15 -0.17 0.30 0.13 -0.16 13 1 0.41 -0.29 -0.17 0.31 -0.22 -0.13 -0.36 0.26 0.15 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.15 0.05 16 1 0.02 0.00 -0.02 -0.03 -0.01 0.03 0.08 0.02 -0.09 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 18 1 0.00 0.00 0.00 -0.01 -0.07 -0.01 -0.05 -0.32 -0.03 19 1 -0.01 0.01 0.02 -0.04 0.03 0.05 -0.12 0.09 0.15 49 50 51 A A A Frequencies -- 2758.0124 2762.7386 2771.0800 Red. masses -- 1.0591 1.0745 1.0563 Frc consts -- 4.7464 4.8320 4.7791 IR Inten -- 424.6925 240.5767 69.7181 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.14 0.02 -0.03 -0.41 0.05 -0.01 -0.16 0.02 7 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 9 6 0.02 0.01 -0.01 -0.03 -0.01 0.02 -0.01 -0.01 0.01 10 6 0.00 0.00 0.00 -0.04 0.02 0.01 -0.01 0.01 0.00 11 1 -0.01 -0.31 0.04 0.01 0.30 -0.03 0.01 0.19 -0.02 12 1 -0.32 -0.14 0.16 0.38 0.17 -0.20 0.16 0.07 -0.08 13 1 0.00 0.00 0.00 0.43 -0.30 -0.18 0.12 -0.09 -0.05 14 6 -0.01 0.01 0.00 -0.02 0.02 0.00 0.03 -0.04 -0.01 15 1 0.01 -0.20 0.07 0.02 -0.33 0.12 -0.05 0.65 -0.24 16 1 0.08 0.02 -0.08 0.17 0.05 -0.18 -0.33 -0.10 0.35 17 6 0.03 0.04 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 18 1 -0.12 -0.69 -0.07 -0.02 -0.13 -0.01 -0.05 -0.31 -0.03 19 1 -0.24 0.18 0.31 -0.04 0.03 0.05 -0.12 0.09 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 892.911872583.269892782.07144 X 0.99979 -0.00315 -0.02040 Y 0.00253 0.99954 -0.03006 Z 0.02048 0.03000 0.99934 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09700 0.03353 0.03113 Rotational constants (GHZ): 2.02119 0.69863 0.64870 1 imaginary frequencies ignored. Zero-point vibrational energy 345412.2 (Joules/Mol) 82.55549 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.39 123.09 141.88 231.06 242.13 (Kelvin) 335.03 353.02 421.50 533.52 592.64 638.13 651.00 705.09 804.92 1008.55 1020.27 1113.25 1176.32 1181.63 1243.09 1286.88 1360.54 1374.09 1377.86 1403.56 1417.85 1464.31 1512.03 1590.03 1676.83 1716.84 1755.54 1826.54 1870.68 1892.39 1951.11 1986.25 2091.22 2171.18 2336.68 2361.10 2480.34 3877.08 3893.38 3948.43 3954.78 3961.84 3968.16 3974.96 3986.96 Zero-point correction= 0.131561 (Hartree/Particle) Thermal correction to Energy= 0.141933 Thermal correction to Enthalpy= 0.142877 Thermal correction to Gibbs Free Energy= 0.095197 Sum of electronic and zero-point Energies= 0.136175 Sum of electronic and thermal Energies= 0.146547 Sum of electronic and thermal Enthalpies= 0.147491 Sum of electronic and thermal Free Energies= 0.099811 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.064 38.252 100.351 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.241 Vibrational 87.287 32.291 28.846 Vibration 1 0.598 1.968 4.140 Vibration 2 0.601 1.959 3.759 Vibration 3 0.604 1.950 3.482 Vibration 4 0.622 1.891 2.543 Vibration 5 0.625 1.881 2.454 Vibration 6 0.654 1.791 1.857 Vibration 7 0.660 1.770 1.764 Vibration 8 0.688 1.687 1.457 Vibration 9 0.743 1.532 1.076 Vibration 10 0.776 1.444 0.920 Vibration 11 0.803 1.375 0.816 Vibration 12 0.811 1.355 0.788 Vibration 13 0.846 1.272 0.683 Vibration 14 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.163186D-43 -43.787316 -100.824022 Total V=0 0.532365D+17 16.726209 38.513521 Vib (Bot) 0.210208D-57 -57.677350 -132.807007 Vib (Bot) 1 0.292640D+01 0.466334 1.073774 Vib (Bot) 2 0.240509D+01 0.381131 0.877588 Vib (Bot) 3 0.208173D+01 0.318425 0.733201 Vib (Bot) 4 0.125860D+01 0.099886 0.229997 Vib (Bot) 5 0.119815D+01 0.078510 0.180775 Vib (Bot) 6 0.844775D+00 -0.073259 -0.168685 Vib (Bot) 7 0.797171D+00 -0.098448 -0.226686 Vib (Bot) 8 0.651713D+00 -0.185944 -0.428152 Vib (Bot) 9 0.490699D+00 -0.309185 -0.711925 Vib (Bot) 10 0.428911D+00 -0.367633 -0.846506 Vib (Bot) 11 0.388674D+00 -0.410415 -0.945016 Vib (Bot) 12 0.378246D+00 -0.422226 -0.972211 Vib (Bot) 13 0.338320D+00 -0.470672 -1.083763 Vib (Bot) 14 0.277964D+00 -0.556011 -1.280263 Vib (V=0) 0.685765D+03 2.836176 6.530536 Vib (V=0) 1 0.346881D+01 0.540181 1.243812 Vib (V=0) 2 0.295651D+01 0.470780 1.084011 Vib (V=0) 3 0.264094D+01 0.421758 0.971134 Vib (V=0) 4 0.185428D+01 0.268174 0.617494 Vib (V=0) 5 0.179829D+01 0.254859 0.586835 Vib (V=0) 6 0.148165D+01 0.170747 0.393159 Vib (V=0) 7 0.144100D+01 0.158664 0.365338 Vib (V=0) 8 0.132142D+01 0.121041 0.278706 Vib (V=0) 9 0.120056D+01 0.079384 0.182789 Vib (V=0) 10 0.115876D+01 0.063993 0.147350 Vib (V=0) 11 0.113330D+01 0.054344 0.125132 Vib (V=0) 12 0.112695D+01 0.051906 0.119517 Vib (V=0) 13 0.110371D+01 0.042853 0.098673 Vib (V=0) 14 0.107207D+01 0.030223 0.069591 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.906817D+06 5.957520 13.717696 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002894787 -0.003568948 -0.003345049 2 8 0.000007919 0.000006735 -0.000001402 3 8 -0.000006804 0.000005937 0.000002720 4 6 -0.000004057 0.000013641 0.000029011 5 6 -0.000034642 -0.000022121 -0.000014108 6 1 -0.000000827 -0.000000242 -0.000001346 7 6 -0.000021289 0.000002881 0.000008062 8 6 -0.000017769 0.000006037 0.000007403 9 6 0.000012013 -0.000011190 -0.000007634 10 6 0.000015629 0.000010262 -0.000000315 11 1 0.000002518 0.000000545 0.000004034 12 1 -0.000000258 0.000000291 -0.000001165 13 1 -0.000000380 0.000000219 -0.000001288 14 6 0.002931319 0.003536114 0.003336441 15 1 -0.000004140 0.000002627 0.000004329 16 1 0.000009720 -0.000004108 -0.000001171 17 6 -0.000001936 0.000020729 -0.000023492 18 1 0.000002588 -0.000000070 -0.000001714 19 1 0.000005184 0.000000660 0.000006683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003568948 RMS 0.001064096 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005067118 RMS 0.000511169 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 --- -0.02458 0.00499 0.00667 0.00780 0.00874 Eigenvalues --- 0.01107 0.01625 0.01676 0.01862 0.01980 Eigenvalues --- 0.02227 0.02314 0.02461 0.02871 0.03023 Eigenvalues --- 0.03376 0.03465 0.04101 0.04153 0.04383 Eigenvalues --- 0.04874 0.05070 0.06370 0.10278 0.10932 Eigenvalues --- 0.11042 0.11052 0.12385 0.12850 0.14823 Eigenvalues --- 0.14992 0.16029 0.25567 0.25735 0.26080 Eigenvalues --- 0.26211 0.26958 0.27384 0.27712 0.27999 Eigenvalues --- 0.31964 0.34717 0.39386 0.43208 0.49612 Eigenvalues --- 0.52001 0.55635 0.59283 0.63274 0.70183 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D29 D32 A33 D39 1 0.74555 -0.32447 -0.29007 -0.20279 0.16456 D42 A31 D37 R7 D40 1 0.14926 -0.12870 0.12774 -0.12082 0.11244 Angle between quadratic step and forces= 74.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015138 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69568 0.00001 0.00000 0.00002 0.00002 2.69570 R2 2.69243 0.00001 0.00000 0.00003 0.00003 2.69246 R3 4.68403 -0.00507 0.00000 0.00000 0.00000 4.68403 R4 4.22447 -0.00022 0.00000 -0.00039 -0.00039 4.22408 R5 2.75038 -0.00032 0.00000 0.00002 0.00002 2.75040 R6 2.74463 0.00001 0.00000 -0.00001 -0.00001 2.74462 R7 2.61801 -0.00025 0.00000 0.00009 0.00009 2.61810 R8 2.75397 0.00000 0.00000 -0.00002 -0.00002 2.75395 R9 2.59625 -0.00004 0.00000 0.00010 0.00010 2.59635 R10 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R11 2.56437 0.00000 0.00000 -0.00001 -0.00001 2.56436 R12 2.56222 -0.00001 0.00000 -0.00001 -0.00001 2.56221 R13 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R14 2.73238 0.00002 0.00000 -0.00001 -0.00001 2.73237 R15 2.05898 0.00000 0.00000 0.00000 0.00000 2.05898 R16 2.05865 0.00000 0.00000 0.00000 0.00000 2.05865 R17 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R18 2.04629 0.00001 0.00000 -0.00001 -0.00001 2.04628 R19 2.05237 0.00000 0.00000 0.00000 0.00000 2.05237 R20 2.05906 0.00000 0.00000 0.00000 0.00000 2.05905 A1 2.23252 0.00009 0.00000 -0.00007 -0.00007 2.23245 A2 1.88056 -0.00021 0.00000 0.00039 0.00039 1.88095 A3 1.87437 -0.00014 0.00000 0.00001 0.00001 1.87438 A4 1.99924 0.00001 0.00000 -0.00010 -0.00010 1.99914 A5 1.96569 -0.00010 0.00000 -0.00024 -0.00024 1.96545 A6 1.28099 0.00052 0.00000 0.00006 0.00006 1.28106 A7 2.06481 0.00004 0.00000 0.00003 0.00003 2.06484 A8 2.08101 -0.00037 0.00000 -0.00002 -0.00002 2.08099 A9 2.12096 0.00032 0.00000 0.00002 0.00002 2.12097 A10 2.05692 0.00006 0.00000 -0.00002 -0.00002 2.05689 A11 2.09841 -0.00011 0.00000 -0.00002 -0.00002 2.09839 A12 2.11557 0.00004 0.00000 0.00001 0.00001 2.11558 A13 2.04793 0.00002 0.00000 0.00001 0.00001 2.04794 A14 2.11730 -0.00004 0.00000 -0.00003 -0.00003 2.11727 A15 2.11782 0.00002 0.00000 0.00002 0.00002 2.11784 A16 2.11856 -0.00004 0.00000 -0.00001 -0.00001 2.11855 A17 2.04529 0.00002 0.00000 0.00000 0.00000 2.04529 A18 2.11919 0.00002 0.00000 0.00001 0.00001 2.11920 A19 2.10455 -0.00002 0.00000 0.00001 0.00001 2.10456 A20 2.12170 0.00001 0.00000 0.00000 0.00000 2.12170 A21 2.05692 0.00001 0.00000 -0.00001 -0.00001 2.05691 A22 2.10358 -0.00001 0.00000 0.00001 0.00001 2.10359 A23 2.12179 0.00001 0.00000 0.00000 0.00000 2.12178 A24 2.05781 0.00001 0.00000 0.00000 0.00000 2.05780 A25 1.55695 0.00044 0.00000 0.00003 0.00003 1.55698 A26 2.02963 -0.00032 0.00000 0.00000 0.00000 2.02963 A27 1.38930 -0.00003 0.00000 0.00005 0.00005 1.38935 A28 2.11828 -0.00015 0.00000 -0.00014 -0.00014 2.11815 A29 2.17496 0.00011 0.00000 0.00010 0.00010 2.17506 A30 1.95479 0.00001 0.00000 0.00002 0.00002 1.95482 A31 1.65308 -0.00045 0.00000 0.00003 0.00003 1.65311 A32 1.92716 0.00052 0.00000 -0.00003 -0.00003 1.92713 A33 1.53794 -0.00018 0.00000 0.00013 0.00013 1.53807 A34 2.10269 -0.00004 0.00000 -0.00001 -0.00001 2.10268 A35 2.14165 0.00012 0.00000 0.00001 0.00001 2.14166 A36 1.94683 -0.00001 0.00000 -0.00005 -0.00005 1.94678 D1 -2.67734 -0.00009 0.00000 0.00013 0.00013 -2.67722 D2 1.42389 -0.00007 0.00000 0.00027 0.00027 1.42416 D3 -0.48763 -0.00008 0.00000 0.00022 0.00022 -0.48741 D4 1.00857 0.00003 0.00000 -0.00017 -0.00017 1.00840 D5 -1.17338 0.00005 0.00000 -0.00002 -0.00002 -1.17341 D6 -3.08490 0.00005 0.00000 -0.00007 -0.00007 -3.08498 D7 -0.87232 -0.00006 0.00000 0.00007 0.00007 -0.87226 D8 -3.05427 -0.00004 0.00000 0.00021 0.00021 -3.05407 D9 1.31739 -0.00004 0.00000 0.00016 0.00016 1.31755 D10 2.68456 0.00017 0.00000 0.00045 0.00045 2.68501 D11 -1.41681 0.00009 0.00000 0.00044 0.00044 -1.41637 D12 0.54360 0.00007 0.00000 0.00043 0.00043 0.54403 D13 -1.05199 0.00003 0.00000 0.00007 0.00007 -1.05192 D14 1.12983 -0.00004 0.00000 0.00006 0.00006 1.12989 D15 3.09024 -0.00007 0.00000 0.00005 0.00005 3.09029 D16 0.87146 0.00023 0.00000 0.00002 0.00002 0.87149 D17 3.05329 0.00015 0.00000 0.00001 0.00001 3.05330 D18 -1.26949 0.00013 0.00000 0.00001 0.00001 -1.26949 D19 0.00653 0.00017 0.00000 -0.00013 -0.00013 0.00641 D20 -2.96929 0.00025 0.00000 0.00008 0.00008 -2.96921 D21 2.95751 0.00015 0.00000 0.00005 0.00005 2.95756 D22 -0.01831 0.00024 0.00000 0.00025 0.00025 -0.01806 D23 3.12691 -0.00008 0.00000 0.00007 0.00007 3.12698 D24 -0.03203 -0.00014 0.00000 0.00005 0.00005 -0.03198 D25 0.18051 0.00002 0.00000 -0.00011 -0.00011 0.18040 D26 -2.97844 -0.00005 0.00000 -0.00013 -0.00013 -2.97856 D27 -0.82558 0.00058 0.00000 -0.00015 -0.00015 -0.82572 D28 -2.86842 0.00027 0.00000 -0.00012 -0.00012 -2.86853 D29 0.75901 0.00009 0.00000 0.00002 0.00002 0.75903 D30 2.11906 0.00054 0.00000 0.00004 0.00004 2.11909 D31 0.07622 0.00022 0.00000 0.00007 0.00007 0.07629 D32 -2.57954 0.00005 0.00000 0.00021 0.00021 -2.57933 D33 0.02217 -0.00008 0.00000 0.00016 0.00016 0.02233 D34 -3.13751 -0.00002 0.00000 0.00021 0.00021 -3.13730 D35 2.99628 -0.00019 0.00000 -0.00005 -0.00005 2.99623 D36 -0.16341 -0.00012 0.00000 0.00001 0.00001 -0.16340 D37 0.74247 0.00021 0.00000 -0.00025 -0.00025 0.74222 D38 2.84884 0.00008 0.00000 -0.00029 -0.00029 2.84856 D39 -0.59737 -0.00005 0.00000 -0.00031 -0.00031 -0.59769 D40 -2.22769 0.00030 0.00000 -0.00004 -0.00004 -2.22773 D41 -0.12132 0.00017 0.00000 -0.00007 -0.00007 -0.12140 D42 2.71565 0.00004 0.00000 -0.00010 -0.00010 2.71554 D43 0.02913 0.00003 0.00000 0.00000 0.00000 0.02914 D44 -3.11790 0.00005 0.00000 0.00004 0.00004 -3.11786 D45 -3.13051 -0.00004 0.00000 -0.00002 -0.00002 -3.13053 D46 0.00565 -0.00002 0.00000 0.00001 0.00001 0.00566 D47 -0.02638 -0.00003 0.00000 -0.00010 -0.00010 -0.02648 D48 3.12075 0.00003 0.00000 -0.00008 -0.00008 3.12067 D49 3.13408 -0.00010 0.00000 -0.00016 -0.00016 3.13391 D50 -0.00198 -0.00004 0.00000 -0.00013 -0.00013 -0.00212 D51 0.00046 0.00006 0.00000 0.00002 0.00002 0.00048 D52 -3.13589 0.00004 0.00000 -0.00001 -0.00001 -3.13590 D53 3.13672 0.00000 0.00000 -0.00001 -0.00001 3.13672 D54 0.00037 -0.00001 0.00000 -0.00004 -0.00004 0.00034 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000894 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.160217D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4265 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4248 -DE/DX = 0.0 ! ! R3 R(1,14) 2.4787 -DE/DX = -0.0051 ! ! R4 R(1,17) 2.2355 -DE/DX = -0.0002 ! ! R5 R(4,5) 1.4554 -DE/DX = -0.0003 ! ! R6 R(4,7) 1.4524 -DE/DX = 0.0 ! ! R7 R(4,17) 1.3854 -DE/DX = -0.0003 ! ! R8 R(5,8) 1.4573 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3739 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R11 R(7,10) 1.357 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3559 -DE/DX = 0.0 ! ! R13 R(8,11) 1.0898 -DE/DX = 0.0 ! ! R14 R(9,10) 1.4459 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0894 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0826 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0861 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.9138 -DE/DX = 0.0001 ! ! A2 A(2,1,14) 107.7483 -DE/DX = -0.0002 ! ! A3 A(2,1,17) 107.3937 -DE/DX = -0.0001 ! ! A4 A(3,1,14) 114.5479 -DE/DX = 0.0 ! ! A5 A(3,1,17) 112.626 -DE/DX = -0.0001 ! ! A6 A(14,1,17) 73.3955 -DE/DX = 0.0005 ! ! A7 A(5,4,7) 118.3047 -DE/DX = 0.0 ! ! A8 A(5,4,17) 119.2334 -DE/DX = -0.0004 ! ! A9 A(7,4,17) 121.5218 -DE/DX = 0.0003 ! ! A10 A(4,5,8) 117.8526 -DE/DX = 0.0001 ! ! A11 A(4,5,14) 120.2301 -DE/DX = -0.0001 ! ! A12 A(8,5,14) 121.2131 -DE/DX = 0.0 ! ! A13 A(4,7,6) 117.3375 -DE/DX = 0.0 ! ! A14 A(4,7,10) 121.3126 -DE/DX = 0.0 ! ! A15 A(6,7,10) 121.3422 -DE/DX = 0.0 ! ! A16 A(5,8,9) 121.3844 -DE/DX = 0.0 ! ! A17 A(5,8,11) 117.1866 -DE/DX = 0.0 ! ! A18 A(9,8,11) 121.4207 -DE/DX = 0.0 ! ! A19 A(8,9,10) 120.5818 -DE/DX = 0.0 ! ! A20 A(8,9,12) 121.5646 -DE/DX = 0.0 ! ! A21 A(10,9,12) 117.8529 -DE/DX = 0.0 ! ! A22 A(7,10,9) 120.5262 -DE/DX = 0.0 ! ! A23 A(7,10,13) 121.5695 -DE/DX = 0.0 ! ! A24 A(9,10,13) 117.9036 -DE/DX = 0.0 ! ! A25 A(1,14,5) 89.2068 -DE/DX = 0.0004 ! ! A26 A(1,14,15) 116.2895 -DE/DX = -0.0003 ! ! A27 A(1,14,16) 79.6011 -DE/DX = 0.0 ! ! A28 A(5,14,15) 121.3688 -DE/DX = -0.0001 ! ! A29 A(5,14,16) 124.6158 -DE/DX = 0.0001 ! ! A30 A(15,14,16) 112.0014 -DE/DX = 0.0 ! ! A31 A(1,17,4) 94.7148 -DE/DX = -0.0004 ! ! A32 A(1,17,18) 110.4184 -DE/DX = 0.0005 ! ! A33 A(1,17,19) 88.1175 -DE/DX = -0.0002 ! ! A34 A(4,17,18) 120.4754 -DE/DX = 0.0 ! ! A35 A(4,17,19) 122.7075 -DE/DX = 0.0001 ! ! A36 A(18,17,19) 111.5449 -DE/DX = 0.0 ! ! D1 D(2,1,14,5) -153.4005 -DE/DX = -0.0001 ! ! D2 D(2,1,14,15) 81.5829 -DE/DX = -0.0001 ! ! D3 D(2,1,14,16) -27.9392 -DE/DX = -0.0001 ! ! D4 D(3,1,14,5) 57.7866 -DE/DX = 0.0 ! ! D5 D(3,1,14,15) -67.23 -DE/DX = 0.0001 ! ! D6 D(3,1,14,16) -176.752 -DE/DX = 0.0 ! ! D7 D(17,1,14,5) -49.9804 -DE/DX = -0.0001 ! ! D8 D(17,1,14,15) -174.997 -DE/DX = 0.0 ! ! D9 D(17,1,14,16) 75.4809 -DE/DX = 0.0 ! ! D10 D(2,1,17,4) 153.8137 -DE/DX = 0.0002 ! ! D11 D(2,1,17,18) -81.177 -DE/DX = 0.0001 ! ! D12 D(2,1,17,19) 31.1459 -DE/DX = 0.0001 ! ! D13 D(3,1,17,4) -60.2746 -DE/DX = 0.0 ! ! D14 D(3,1,17,18) 64.7347 -DE/DX = 0.0 ! ! D15 D(3,1,17,19) 177.0576 -DE/DX = -0.0001 ! ! D16 D(14,1,17,4) 49.9313 -DE/DX = 0.0002 ! ! D17 D(14,1,17,18) 174.9405 -DE/DX = 0.0002 ! ! D18 D(14,1,17,19) -72.7366 -DE/DX = 0.0001 ! ! D19 D(7,4,5,8) 0.3744 -DE/DX = 0.0002 ! ! D20 D(7,4,5,14) -170.1276 -DE/DX = 0.0003 ! ! D21 D(17,4,5,8) 169.4528 -DE/DX = 0.0002 ! ! D22 D(17,4,5,14) -1.0491 -DE/DX = 0.0002 ! ! D23 D(5,4,7,6) 179.1588 -DE/DX = -0.0001 ! ! D24 D(5,4,7,10) -1.8355 -DE/DX = -0.0001 ! ! D25 D(17,4,7,6) 10.3424 -DE/DX = 0.0 ! ! D26 D(17,4,7,10) -170.6519 -DE/DX = -0.0001 ! ! D27 D(5,4,17,1) -47.3021 -DE/DX = 0.0006 ! ! D28 D(5,4,17,18) -164.3481 -DE/DX = 0.0003 ! ! D29 D(5,4,17,19) 43.488 -DE/DX = 0.0001 ! ! D30 D(7,4,17,1) 121.413 -DE/DX = 0.0005 ! ! D31 D(7,4,17,18) 4.3671 -DE/DX = 0.0002 ! ! D32 D(7,4,17,19) -147.7968 -DE/DX = 0.0 ! ! D33 D(4,5,8,9) 1.2704 -DE/DX = -0.0001 ! ! D34 D(4,5,8,11) -179.7663 -DE/DX = 0.0 ! ! D35 D(14,5,8,9) 171.6742 -DE/DX = -0.0002 ! ! D36 D(14,5,8,11) -9.3626 -DE/DX = -0.0001 ! ! D37 D(4,5,14,1) 42.5405 -DE/DX = 0.0002 ! ! D38 D(4,5,14,15) 163.2267 -DE/DX = 0.0001 ! ! D39 D(4,5,14,16) -34.2271 -DE/DX = 0.0 ! ! D40 D(8,5,14,1) -127.6374 -DE/DX = 0.0003 ! ! D41 D(8,5,14,15) -6.9512 -DE/DX = 0.0002 ! ! D42 D(8,5,14,16) 155.5951 -DE/DX = 0.0 ! ! D43 D(4,7,10,9) 1.6692 -DE/DX = 0.0 ! ! D44 D(4,7,10,13) -178.6424 -DE/DX = 0.0 ! ! D45 D(6,7,10,9) -179.3649 -DE/DX = 0.0 ! ! D46 D(6,7,10,13) 0.3235 -DE/DX = 0.0 ! ! D47 D(5,8,9,10) -1.5114 -DE/DX = 0.0 ! ! D48 D(5,8,9,12) 178.8057 -DE/DX = 0.0 ! ! D49 D(11,8,9,10) 179.5693 -DE/DX = -0.0001 ! ! D50 D(11,8,9,12) -0.1137 -DE/DX = 0.0 ! ! D51 D(8,9,10,7) 0.0265 -DE/DX = 0.0001 ! ! D52 D(8,9,10,13) -179.6731 -DE/DX = 0.0 ! ! D53 D(12,9,10,7) 179.7209 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 23:08:35 2017.