Gaussian 09 GINC-KIMIK2030 CBGUSER 000107868 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 362.01489999999984 0 1 AuxInfo=1/0/N:15,17,19,16,13,10,11,9,20,18,14,8,12,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s11;s11;s3s16;s17;s4s18s19;s10;s13;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11696.inp" -scrdir="/scratch/" chk=000107868.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 5 8 8 9 9 9 10 11 11 12 13 13 15 15 15 16 16 17 17 18 19 19 12 14 18 20 6 7 8 15 10 12 10 11 13 21 16 17 14 14 22 23 24 25 18 26 19 27 20 20 28 1.7365 1.7304 1.7289 1.7287 1.4536 1.4541 1.7537 1.7767 1.3949 1.3948 1.395 1.4468 1.395 1.0854 1.3948 1.395 1.3949 1.395 1.0875 1.0929 1.0921 1.0879 1.3947 1.0876 1.3948 1.0865 1.395 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 6 7 7 8 5 5 10 10 10 11 8 8 9 9 9 16 1 1 8 9 9 14 2 2 12 5 5 5 23 23 24 11 11 18 11 11 19 3 3 16 17 17 20 4 4 18 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 15 8 15 15 10 12 12 11 13 13 9 21 21 16 17 17 8 14 14 14 22 22 12 13 13 23 24 25 24 25 25 18 26 26 19 27 27 16 20 20 20 28 28 18 19 19 120.0745 107.6502 108.1071 108.6193 107.1419 104.1345 117.5483 122.4438 120.0079 120.0096 119.982 120.0084 120.0041 119.4557 120.4947 120.0386 119.9635 119.9979 119.6477 120.3521 120.0003 120.013 121.56 118.3972 122.5336 117.4737 119.9927 107.5926 108.7793 111.2214 109.3658 109.1092 110.7046 120.0078 121.6521 118.3066 120.0001 122.6395 117.3312 117.8631 122.1435 119.9934 119.9952 119.0483 120.9552 122.1883 117.8061 120.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 7 7 15 15 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 11 11 13 13 10 10 13 13 10 10 11 11 9 9 17 17 9 9 16 16 1 1 8 8 9 9 22 22 11 11 26 26 11 11 27 27 3 3 16 16 17 17 28 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 12 10 12 10 12 23 24 25 23 24 25 23 24 25 9 21 9 21 1 14 1 14 8 21 8 21 16 17 16 17 14 22 14 22 18 26 18 26 19 27 19 27 2 13 2 13 2 12 2 12 3 20 3 20 20 28 20 28 4 19 4 19 4 18 4 18 -135.3894 44.5801 -3.9272 176.0423 109.9997 -70.0308 70.467 -171.1579 -48.9747 -60.2711 58.104 -179.7128 -175.2462 -56.8711 65.3121 179.9655 -2.4757 -0.0048 177.554 -0.005 -179.965 179.9638 0.0038 -179.9384 2.5284 0.0009 -177.5322 29.9887 -149.997 -149.9505 30.0637 0.004 -177.9771 179.9433 1.9622 179.9999 2.1409 -0.0144 -177.8734 179.9982 2.0189 0.0125 -177.9669 -0.0229 -179.9586 179.9369 0.0011 -179.944 -0.005 -1.8996 178.0394 -179.9767 0.0039 -2.0467 177.9338 0.0 -179.5846 178.0847 -1.4999 -0.0266 179.9883 179.9937 0.0086 -179.9963 -0.0106 -0.4198 179.566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 154 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 59092 LenC2= 9777 LenP2D= 29619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.26D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.01051 0.01480 0.01731 0.01941 0.01968 0.02126 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02158 0.02160 0.02161 0.02174 0.02268 0.03046 0.06458 0.06769 0.08333 0.09179 0.12837 0.14745 0.15459 0.15911 0.15990 0.15996 0.16003 0.16017 0.16217 0.17351 0.19388 0.21391 0.22697 0.23484 0.23901 0.24315 0.24780 0.24996 0.25000 0.25017 0.25071 0.25274 0.25339 0.25943 0.28673 0.29513 0.31653 0.32174 0.32561 0.32643 0.34506 0.34600 0.35108 0.35131 0.35179 0.35199 0.35331 0.35542 0.39704 0.42261 0.42381 0.42819 0.43542 0.46164 0.46411 0.46480 0.46493 0.46510 0.46570 0.50199 0.51127 0.54345 0.94164 RFO step: Lambda=-1.38067368D-07. 1 2 3 0.00154644 0.00000340 0.00000000 0.00000327 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.41197 3.41868 3.41628 3.41306 3.07315 3.09460 3.66547 3.61181 2.64417 2.65576 2.68417 2.81320 2.68234 2.07335 2.68318 2.68643 2.67378 2.65914 2.06655 2.07707 2.07575 2.07444 2.65917 2.06729 2.66006 2.06854 2.66861 2.66599 2.06668 2.10594 1.92748 1.89981 1.81351 1.86585 1.83150 1.98067 2.15698 2.14462 2.11491 2.05815 2.11012 2.09194 2.05466 2.13643 2.10142 2.11568 2.06608 2.12968 2.10786 2.04563 2.11455 2.10189 2.06623 2.10772 2.06397 2.11146 1.82139 1.86044 1.86880 1.95759 1.96413 1.97874 2.10600 2.10834 2.06839 2.11047 2.10042 2.07174 2.06766 2.11461 2.10088 2.09588 2.10547 2.08178 2.12075 2.07538 2.08706 -2.22024 0.87664 0.06197 -3.12434 2.01835 -1.16795 1.13934 -3.06943 -0.94640 -1.16159 0.91282 3.03585 -3.08042 -1.00601 1.11702 3.09464 -0.06592 -0.00261 3.12002 0.05581 -3.09148 -3.13462 0.00128 -3.14067 0.02081 -0.00078 -3.12248 0.52088 -2.62076 -2.61896 0.52258 0.00546 -3.10111 -3.13783 0.03879 3.13891 0.03027 -0.00264 -3.11128 -3.13990 0.03807 0.00164 -3.10356 -0.01060 3.13943 3.13661 0.00346 -3.14029 -0.00693 -0.03303 3.10033 -3.13255 0.00079 -0.02317 3.11017 0.00121 -3.12959 3.10700 -0.02380 -0.00862 3.13522 3.14144 0.00210 3.14069 -0.00309 -0.01154 3.12786 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00013 0.00009 0.00010 0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00007 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00005 -0.00008 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00024 0.00023 0.00019 -0.00002 -0.00005 -0.00013 0.00001 0.00006 -0.00014 -0.00009 -0.00009 0.00008 -0.00005 0.00004 -0.00008 -0.00024 -0.00007 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 0.00004 -0.00004 -0.00022 -0.00007 -0.00005 0.00000 0.00006 0.00004 -0.00001 0.00017 -0.00031 -0.00004 0.00014 -0.00010 -0.00005 0.00008 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00008 0.00009 -0.00007 -0.00003 0.00011 -0.00016 0.00005 0.00011 0.00004 -0.00014 0.00010 0.00013 -0.00036 -0.00010 0.00015 -0.00003 0.00016 -0.00019 0.00003 0.00016 0.00004 -0.00004 0.00000 -0.00015 0.00004 0.00011 -0.00017 0.00005 0.00012 0.00005 -0.00017 0.00012 -0.00033 -0.00033 -0.00030 -0.00029 -0.00023 -0.00023 -0.00292 -0.00285 -0.00291 -0.00307 -0.00300 -0.00305 -0.00300 -0.00293 -0.00298 0.00023 0.00030 0.00021 0.00029 0.00016 -0.00006 0.00017 -0.00005 -0.00025 -0.00033 -0.00024 -0.00031 -0.00018 -0.00005 -0.00019 -0.00007 0.00011 0.00020 0.00012 0.00022 0.00006 0.00001 -0.00006 -0.00011 -0.00005 0.00000 0.00007 0.00012 -0.00030 -0.00030 -0.00009 -0.00008 0.00006 0.00005 -0.00004 -0.00004 -0.00002 0.00001 0.00002 0.00005 -0.00003 0.00001 -0.00008 -0.00004 0.00000 0.00006 -0.00004 0.00003 0.00005 -0.00002 0.00001 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00006 0.00025 0.00029 0.00000 0.00001 0.00005 0.00009 -0.00003 -0.00001 0.00001 0.00000 0.00007 0.00003 0.00001 0.00000 0.00001 0.00006 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00014 -0.00020 -0.00001 0.00002 -0.00001 0.00010 -0.00002 -0.00008 0.00003 -0.00004 0.00001 0.00010 -0.00005 -0.00004 -0.00005 0.00006 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00008 0.00000 0.00007 -0.00004 0.00002 0.00003 0.00002 -0.00006 0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00040 -0.00039 -0.00038 -0.00038 -0.00030 -0.00029 -0.00161 -0.00156 -0.00158 -0.00169 -0.00164 -0.00166 -0.00169 -0.00164 -0.00166 -0.00005 -0.00015 -0.00006 -0.00016 -0.00020 0.00002 -0.00019 0.00003 -0.00006 0.00004 0.00009 0.00020 0.00052 0.00025 0.00036 0.00009 -0.00010 -0.00010 0.00005 0.00006 -0.00015 -0.00001 0.00012 0.00026 0.00011 0.00006 -0.00015 -0.00021 0.00016 0.00018 -0.00006 -0.00003 0.00010 0.00007 0.00009 0.00007 0.00008 -0.00001 -0.00005 -0.00014 0.00008 -0.00002 0.00013 0.00003 0.00001 -0.00016 0.00011 -0.00007 -0.00013 0.00004 -0.00004 0.00013 0.00024 0.00023 0.00022 0.00017 0.00003 -0.00011 0.00013 0.00030 0.00006 -0.00013 -0.00004 -0.00001 0.00004 -0.00006 0.00005 -0.00007 -0.00018 -0.00005 -0.00005 -0.00006 -0.00004 -0.00001 -0.00004 -0.00007 0.00004 -0.00003 -0.00022 -0.00005 -0.00005 -0.00002 0.00009 0.00003 0.00001 0.00031 -0.00051 -0.00005 0.00016 -0.00011 0.00006 0.00006 -0.00012 0.00001 -0.00001 0.00000 0.00008 -0.00013 0.00005 -0.00013 0.00002 0.00010 -0.00015 0.00001 0.00013 0.00007 -0.00015 0.00008 0.00014 -0.00044 -0.00010 0.00022 -0.00006 0.00018 -0.00016 0.00005 0.00010 0.00006 -0.00004 -0.00002 -0.00012 0.00001 0.00011 -0.00015 0.00003 0.00013 0.00004 -0.00014 0.00010 -0.00073 -0.00072 -0.00068 -0.00067 -0.00053 -0.00052 -0.00454 -0.00441 -0.00449 -0.00476 -0.00464 -0.00472 -0.00469 -0.00456 -0.00464 0.00018 0.00015 0.00015 0.00013 -0.00004 -0.00004 -0.00002 -0.00003 -0.00031 -0.00028 -0.00014 -0.00012 0.00035 0.00020 0.00017 0.00002 0.00001 0.00011 0.00017 0.00027 -0.00008 0.00001 0.00006 0.00015 0.00006 0.00006 -0.00008 -0.00009 -0.00015 -0.00012 -0.00014 -0.00011 0.00015 0.00012 0.00005 0.00002 0.00006 0.00000 -0.00003 -0.00009 0.00004 -0.00002 0.00005 -0.00001 0.00001 -0.00010 0.00007 -0.00004 -0.00009 0.00002 -0.00003 0.00008 3.41220 3.41891 3.41650 3.41323 3.07319 3.09449 3.66559 3.61211 2.64423 2.65563 2.68413 2.81319 2.68238 2.07330 2.68324 2.68635 2.67360 2.65910 2.06650 2.07701 2.07570 2.07443 2.65913 2.06721 2.66010 2.06851 2.66840 2.66594 2.06664 2.10592 1.92757 1.89984 1.81352 1.86616 1.83099 1.98062 2.15715 2.14451 2.11497 2.05821 2.11000 2.09195 2.05465 2.13643 2.10151 2.11555 2.06613 2.12955 2.10789 2.04573 2.11440 2.10190 2.06637 2.10779 2.06382 2.11155 1.82154 1.86000 1.86870 1.95781 1.96407 1.97892 2.10584 2.10839 2.06849 2.11053 2.10038 2.07172 2.06754 2.11463 2.10099 2.09572 2.10550 2.08191 2.12079 2.07524 2.08715 -2.22097 0.87592 0.06129 -3.12501 2.01782 -1.16847 1.13481 -3.07385 -0.95089 -1.16635 0.90818 3.03113 -3.08511 -1.01058 1.11238 3.09481 -0.06577 -0.00245 3.12015 0.05577 -3.09152 -3.13464 0.00126 -3.14098 0.02052 -0.00092 -3.12260 0.52123 -2.62056 -2.61879 0.52261 0.00546 -3.10100 -3.13766 0.03906 3.13883 0.03028 -0.00258 -3.11112 -3.13984 0.03814 0.00156 -3.10365 -0.01075 3.13931 3.13647 0.00334 -3.14014 -0.00681 -0.03298 3.10036 -3.13250 0.00079 -0.02321 3.11008 0.00125 -3.12961 3.10705 -0.02381 -0.00861 3.13512 3.14151 0.00206 3.14061 -0.00306 -0.01158 3.12794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000023 0.008532 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.311475e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 5 8 8 9 9 9 10 11 11 12 13 13 15 15 15 16 16 17 17 18 19 19 12 14 18 20 6 7 8 15 10 12 10 11 13 21 16 17 14 14 22 23 24 25 18 26 19 27 20 20 28 1.8055 1.8091 1.8078 1.8061 1.6262 1.6376 1.9397 1.9113 1.3992 1.4054 1.4204 1.4887 1.4194 1.0972 1.4199 1.4216 1.4149 1.4072 1.0936 1.0991 1.0984 1.0977 1.4072 1.094 1.4076 1.0946 1.4122 1.4108 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 6 7 7 8 5 5 10 10 10 11 8 8 9 9 9 16 1 1 8 9 9 14 2 2 12 5 5 5 23 23 24 11 11 18 11 11 19 3 3 16 17 17 20 4 4 18 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 15 8 15 15 10 12 12 11 13 13 9 21 21 16 17 17 8 14 14 14 22 22 12 13 13 23 24 25 24 25 25 18 26 26 19 27 27 16 20 20 20 28 28 18 19 19 120.6612 110.4363 108.8509 103.9063 106.9056 104.9369 113.4841 123.586 122.8777 121.1756 117.9234 120.9009 119.8593 117.7232 122.4081 120.4027 121.2194 118.3779 122.0215 120.7717 117.206 121.1546 120.4294 118.3865 120.7635 118.2568 120.978 104.3581 106.5956 107.0743 112.1614 112.5363 113.3733 120.6652 120.7988 118.5099 120.9208 120.3452 118.702 118.4684 121.1585 120.3714 120.0849 120.6348 119.2775 121.5099 118.9105 119.5795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 7 7 15 15 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 11 11 13 13 10 10 13 13 10 10 11 11 9 9 17 17 9 9 16 16 1 1 8 8 9 9 22 22 11 11 26 26 11 11 27 27 3 3 16 16 17 17 28 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 12 10 12 10 12 23 24 25 23 24 25 23 24 25 9 21 9 21 1 14 1 14 8 21 8 21 16 17 16 17 14 22 14 22 18 26 18 26 19 27 19 27 2 13 2 13 2 12 2 12 3 20 3 20 20 28 20 28 4 19 4 19 4 18 4 -127.2103 50.2279 3.5505 -179.0112 115.643 -66.9187 65.2796 -175.8656 -54.2249 -66.5541 52.3008 173.9415 -176.4952 -57.6403 64.0004 177.3096 -3.777 -0.1493 178.7641 3.1974 -177.1287 -179.6004 0.0734 -179.9471 1.1922 -0.0445 -178.9052 29.8443 -150.1584 -150.0554 29.9418 0.3126 -177.6805 -179.7845 2.2224 179.8463 1.7344 -0.1511 -178.263 -179.9033 2.1815 0.094 -177.8211 -0.6072 179.8761 179.7146 0.198 -179.9255 -0.3971 -1.8924 177.636 -179.4821 0.0454 -1.3277 178.1998 0.0693 -179.3123 178.018 -1.3636 -0.4939 179.6348 179.9915 0.1202 179.9486 -0.1768 -0.6614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.01489999999984 AuxInfo=1/0/N:15,17,19,16,13,10,11,9,20,18,14,8,12,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s11;s11;s3s16;s17;s4s18s19;s10;s13;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.203212 0.000000 9.283487 8.966331 0.000000 10.490758 9.252662 3.235688 0.000000 3.194798 5.506106 7.390325 9.306031 0.000000 2.908193 5.632988 8.345308 10.369298 1.453601 0.000000 4.620104 6.628790 6.537342 8.765099 1.454119 2.519104 0.000000 2.712476 4.031126 6.685943 8.155625 1.753712 2.595057 2.611199 0.000000 4.526542 3.985430 5.137058 5.964319 4.007989 4.906675 4.258523 2.416105 0.000000 4.011692 4.519263 5.355516 6.781203 2.698866 3.735024 2.867983 1.394868 1.394952 0.000000 5.973375 5.132459 3.987379 4.517610 5.153629 6.139097 5.072001 3.739791 1.446836 2.461316 0.000000 1.736547 2.745207 7.644134 8.754217 2.765078 3.105047 3.914050 1.394838 2.790017 2.416053 4.236852 0.000000 4.018103 2.677234 6.334178 6.759971 4.542333 5.194274 5.160978 2.789603 1.395018 2.415967 2.461358 2.415960 0.000000 2.721977 1.730436 7.492936 8.138110 4.052747 4.445755 5.022871 2.415945 2.416352 2.789870 3.739990 1.394851 1.394962 0.000000 3.411503 5.893957 8.531776 10.155005 1.776662 2.621978 2.606510 2.784557 4.903223 3.738901 6.052628 3.404115 5.279627 4.652817 0.000000 6.777905 6.330630 2.681076 4.026521 5.366548 6.355646 4.925327 4.283257 2.461574 2.910625 1.394834 5.080386 3.677475 4.837341 6.450187 0.000000 6.780775 5.347565 4.517925 3.986720 6.352419 7.350019 6.358065 4.836684 2.460753 3.677040 1.394962 5.079697 2.909537 4.282479 7.050973 2.416008 0.000000 8.154367 7.487610 1.728866 2.739281 6.695560 7.709115 6.122896 5.666748 3.739843 4.283286 2.415932 6.443606 4.836889 6.096125 7.723719 1.394736 2.789802 0.000000 8.156828 6.677143 4.026513 2.680296 7.509021 8.547565 7.325130 6.095922 3.739353 4.836960 2.416030 6.443133 4.282213 5.665954 8.232159 2.789751 1.394828 2.416149 0.000000 8.763029 7.636578 2.738819 1.728733 7.656621 8.704268 7.224258 6.443537 4.236492 5.080237 2.789656 7.026508 5.079545 6.443132 8.528678 2.415865 2.415910 1.394957 1.394892 0.000000 4.860001 5.604041 4.732391 6.514923 2.807227 3.987566 2.404095 2.147730 2.158851 1.085396 2.688627 3.395598 3.402604 3.874694 3.873496 2.640437 3.984260 3.919108 4.925715 4.899490 0.000000 4.859919 2.771838 6.544628 6.495080 5.629352 6.242022 6.216947 3.876426 2.171798 3.411588 2.707776 3.390218 1.087477 2.138090 6.324666 4.004416 2.656480 4.945993 3.935017 4.917989 4.316925 0.000000 4.242285 6.930620 9.096158 10.912679 2.350498 2.928998 2.830125 3.733137 5.874301 4.628269 6.957477 4.419885 6.332859 5.711415 1.092940 7.214243 8.005062 8.447294 9.132034 9.329102 4.587806 7.389189 0.000000 4.005721 5.997034 8.107966 9.534067 2.366092 3.529497 2.831764 2.928274 4.614578 3.549196 5.621682 3.639821 5.095774 4.684525 1.092078 6.049914 6.515714 7.242250 7.635719 7.956274 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-0.09652 -0.75923 -0.09066 0.04538 -0.81158 0.31491 0.18262 0.16595 0.58102 0.81267 -0.05027 1.18044 0.84003 1.50167 -0.10873 0.12785 1.38212 -0.08964 -0.00227 0.29275 -0.39318 0.17041 0.82303 1.57341 -1.97612 -1.29278 -0.75508 -0.65054 1.60852 0.53535 2.98301 -0.18956 0.05232 0.01829 0.02597 -0.01455 0.01601 0.00987 -0.03937 -0.00820 -0.02249 0.00716 0.04915 -0.00492 0.00919 -0.07658 -0.09466 0.00360 0.01118 -0.24514 0.04732 0.11153 0.01558 -0.05094 -0.04098 0.02218 -0.01659 -0.12302 -0.05255 -0.11655 -0.01621 0.00330 -0.01785 -0.01086 0.05803 -0.08116 -0.00172 -0.00117 0.00354 -0.05071 0.01446 0.02092 0.00216 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22400 0.97501 1.00893 1.09668 0.91870 1.78200 1.80429 1.80191 0.22854 0.22638 0.22723 0.66499 0.95247 0.91400 0.50603 0.89866 0.93527 0.74383 1.22402 0.97476 1.00931 1.09415 0.92022 1.80190 1.78441 1.80206 0.22674 0.22832 0.22742 0.91997 0.69588 0.91420 0.88560 0.55404 0.94511 0.74383 1.22402 0.97467 1.00943 1.09283 0.92021 1.80120 1.78740 1.79990 0.22684 0.22815 0.22753 0.91057 0.73306 0.88743 0.87542 0.62005 0.89718 0.74382 1.22403 0.97459 1.00963 1.09196 0.91947 1.78247 1.80367 1.80239 0.22842 0.22679 0.22736 0.67169 0.94054 0.91890 0.51156 0.93491 0.94664 0.74089 1.22759 0.97466 1.00660 1.14459 0.42611 1.80046 1.79973 1.80037 0.20757 0.20821 0.20809 0.75930 0.74562 0.75541 0.31782 0.38942 0.39173 1.13256 0.85906 0.95641 1.03253 1.08253 1.22745 1.09472 0.35789 0.45581 0.35742 1.13253 0.85907 0.95584 1.02193 1.13563 1.03493 1.24069 0.39000 0.32949 0.47623 1.17419 0.81374 0.73517 0.57110 0.93236 0.88932 0.85642 0.03754 -0.13526 0.24766 1.17428 0.81376 0.75956 0.38370 0.93406 0.93042 0.78184 -0.13437 -0.37220 0.21402 1.17430 0.81384 0.74788 0.59745 0.91388 0.96900 0.76014 0.10117 0.18326 0.20767 1.17426 0.81379 0.75758 0.39137 0.92270 0.91257 0.81697 -0.12434 -0.17041 0.09385 1.17430 0.81381 0.73442 0.70144 0.81119 0.94321 0.85395 -0.03789 -0.07264 0.22307 1.17432 0.81387 0.75110 0.55796 0.91639 0.95170 0.77199 0.08458 0.17220 0.20093 1.17432 0.81384 0.74057 0.66479 0.94415 0.81881 0.84468 0.00312 -0.10665 0.24074 1.17411 0.81423 0.72950 0.76436 0.94965 0.98419 0.85115 0.18795 0.23196 0.10466 1.17430 0.81391 0.74882 0.54736 0.91374 0.91728 0.81551 0.02947 0.17809 0.20249 1.17432 0.81398 0.75090 0.54745 0.92565 0.91261 0.80510 0.08613 0.18403 0.20576 1.17433 0.81386 0.74090 0.66460 0.93982 0.82226 0.84568 0.00712 -0.04129 0.18299 1.17435 0.81401 0.75275 0.51672 0.93699 0.89666 0.79863 0.05215 0.07660 0.19983 1.17433 0.81389 0.74510 0.64038 0.80225 0.93817 0.86759 -0.05994 0.04193 0.18735 0.51015 0.17922 0.51383 0.20894 0.50157 0.19749 0.50342 0.23569 0.50199 0.22371 0.51378 0.20716 0.51917 0.23035 0.51428 0.22174 -1.1847 -4.0617 3.9789 5.8080 -162.7785 -156.9996 -149.1229 2.0031 13.2901 3.9042 -6.4782 -0.6993 7.1775 2.0031 13.2901 3.9042 8.6602 -51.6970 20.3205 -39.7867 -33.3345 80.5204 2.1428 3.7042 18.3952 34.5132 -10973.6257 -3065.5129 -466.3637 377.3669 197.5328 278.6492 -0.5845 -11.4500 10.4526 -2293.1624 -1856.3024 -565.5793 93.6064 22.4738 122.2809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.01489999999984 AuxInfo=1/0/N:15,17,19,16,13,10,11,9,20,18,14,8,12,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s11;s11;s3s16;s17;s4s18s19;s10;s13;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.264031 0.000000 9.579109 9.234178 0.000000 10.815077 9.547229 3.291541 0.000000 3.437913 5.764167 7.552508 9.556816 0.000000 3.379174 6.068149 8.509081 10.681646 1.626244 0.000000 4.999390 6.915547 6.479233 8.769338 1.637590 2.835938 0.000000 2.815298 4.094088 6.869946 8.360295 1.939682 2.934255 2.823273 0.000000 4.675292 4.107783 5.286459 6.139887 4.165477 5.191368 4.306489 2.440164 0.000000 4.131680 4.621548 5.532000 6.984336 2.807723 3.966026 2.908364 1.399233 1.420400 0.000000 6.163949 5.289516 4.105792 4.651212 5.323873 6.413725 5.073668 3.811131 1.488682 2.534350 0.000000 1.805535 2.809498 7.867864 9.009609 2.958610 3.493002 4.158762 1.405367 2.869775 2.463303 4.358444 0.000000 4.121515 2.768258 6.512793 6.973396 4.715360 5.517356 5.271454 2.782042 1.419431 2.433232 2.530084 2.455933 0.000000 2.806407 1.809087 7.686549 8.363859 4.245392 4.819092 5.213207 2.407325 2.462021 2.813050 3.825918 1.414903 1.407158 0.000000 3.612801 6.222390 8.898348 10.622190 1.911290 2.882059 2.855707 3.053940 5.229830 4.006011 6.413116 3.659011 5.598118 4.948037 0.000000 6.995860 6.512727 2.770122 4.122369 5.512009 6.563125 4.881904 4.385475 2.524214 3.008876 1.419879 5.225626 3.766866 4.946373 6.791713 0.000000 7.001845 5.535898 4.620998 4.095378 6.573378 7.694878 6.389750 4.937730 2.535930 3.779466 1.421596 5.235325 3.020625 4.406306 7.467746 2.440433 0.000000 8.384964 7.684266 1.807819 2.814664 6.845527 7.909272 6.059387 5.782467 3.818305 4.395542 2.456470 6.602380 4.945528 6.220595 8.078170 1.407172 2.813521 0.000000 8.391490 6.878247 4.118289 2.777771 7.726858 8.871948 7.329670 6.213349 3.828833 4.956854 2.461492 6.611871 4.406631 5.802698 8.655119 2.820075 1.407645 2.439551 0.000000 9.009279 7.848446 2.811451 1.806115 7.849682 8.971057 7.192985 6.573462 4.334002 5.210336 2.845338 7.203766 5.209977 6.586946 8.930966 2.446179 2.441873 1.412170 1.410781 0.000000 4.956191 5.717587 4.937042 6.759627 2.802917 4.080914 2.273471 2.142425 2.211737 1.097170 2.800782 3.430866 3.449582 3.908652 4.061808 2.776644 4.127419 4.073866 5.092900 5.076520 0.000000 4.959894 2.854537 6.713755 6.703191 5.807665 6.565445 6.318136 3.874803 2.187015 3.433740 2.758498 3.432216 1.093570 2.153871 6.656050 4.078606 2.753803 5.043446 4.051196 5.038853 4.375410 0.000000 4.471060 7.261270 9.399456 11.333629 2.429618 3.077677 3.055658 3.979051 6.164048 4.859584 7.278157 4.663746 6.624659 5.992481 1.099139 7.506118 8.390241 8.751928 9.521690 9.688866 4.738265 7.696160 0.000000 4.136791 6.289865 8.517299 10.040490 2.461473 3.778034 2.973627 3.151854 4.947099 3.818292 6.002839 3.844360 5.407033 4.946370 1.098438 6.419453 6.952644 7.632445 8.086851 8.393736 3.811279 6.421307 1.823603 0.000000 2.868304 5.683245 9.622645 11.184718 2.467821 3.032133 3.764188 3.218963 5.472618 4.397757 6.787946 3.381610 5.561335 4.673535 1.097748 7.338042 7.762287 8.672000 9.034768 9.445557 4.696724 6.577029 1.827032 1.835307 0.000000 6.730120 6.715581 2.860975 4.970101 4.858403 5.815864 4.095586 4.033517 2.755196 2.740830 2.191679 5.052557 4.077914 5.043747 6.302102 1.093961 3.442324 2.155555 3.913452 3.425932 2.257445 4.599584 6.914207 6.049252 6.918462 0.000000 6.732069 4.914466 5.715193 4.936005 6.800891 7.905703 6.842619 5.031209 2.766103 4.089524 2.188938 5.061280 2.756488 4.050871 7.513724 3.439644 1.094622 3.907585 2.158622 3.424496 4.644216 2.252901 8.506800 6.984218 7.672043 4.361554 0.000000 9.119524 7.325183 4.978182 2.887715 8.683402 9.843503 8.342382 7.103969 4.712536 5.908392 3.454436 7.380217 5.081324 6.452948 9.507210 3.913630 2.178628 3.427109 1.093641 2.166892 6.107132 4.550934 10.405366 8.891993 9.835886 5.006956 2.490797 0.000000 0.3498724 0.1016113 0.0820323 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 238 239 239 239 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 59092 LenC2= 9632 LenP2D= 28924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 237 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2886.77428272855 -2886.62949034290 0.144792385650 -2887.20641023172 -0.576919888812 -2887.28520399188 -0.078793760165 -2887.40985454588 -0.124650553997 -2887.41752495177 -0.007670405890 -2887.41964634588 -0.002121394111 -2887.41999962787 -0.000353281996 -2887.42004533384 -0.000045705970 -2887.42004664258 -0.000001308737 -2887.42009889514 -0.000052252557 -2887.42009918209 -0.000000286949 -2887.42009876763 0.000000414455 -2887.42009943729 -0.000000669652 -2887.42009944749 -0.000000010201 -2887.42009944871 -0.000000001219 -2887.42009944884 -0.000000000137 -2887.42009944890 -0.000000000054 -2887.42009944887 0.000000000027 -2887.42009945 19 2.880746112030e+03 -1.118235674300e+04 3.238168213028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795310. IVT= 218286 IEndB= 218286 NGot= 939524096 MDV= 398215955 LenX= 398215955 LenY= 398149978 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.66096209e-01 -1.59799314e+00 1.56542320e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.034934170 -0.014503939 -0.001343119 0.015691785 -0.032396744 -0.004106744 -0.017010230 0.031406643 -0.012725940 -0.038187831 0.005680381 0.001411971 0.007022152 -0.076264588 0.079344979 0.126055175 -0.004276179 -0.130418748 -0.113551682 0.142437581 0.006433627 -0.040547370 -0.037467832 0.001319242 -0.000208751 -0.000881665 -0.001706745 0.008404675 0.006730230 0.001841755 0.002811796 -0.000711747 0.000007795 -0.004517950 0.003604663 0.000133486 0.005095730 -0.005558719 -0.000963515 -0.015863645 0.013547154 0.001997899 0.015987637 -0.001816570 0.043235078 -0.003745980 0.006671679 -0.002776511 -0.012686582 -0.009863897 0.005463366 0.012737038 -0.012266706 0.004864040 0.003988696 -0.009385877 0.003542282 0.012326401 -0.006603137 0.001503386 0.000177251 0.006787019 0.000474064 -0.002979886 -0.002102870 -0.000512183 0.001709935 0.005318255 -0.001222849 -0.002974896 -0.000151600 0.004794451 0.002908675 -0.006249768 -0.001552124 0.002649849 0.002299835 -0.001622239 0.005128656 -0.002845300 0.001252236 -0.005354818 -0.001136302 0.001331058 0.142437581 0.032928414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2887.50680905184 -2887.50682189893 -0.000012847095 -2887.50682119007 0.000000708862 -2887.50682196708 -0.000000777011 -2887.50682197342 -0.000000006341 -2887.50682197692 -0.000000003495 -2887.50682197761 -0.000000000698 -2887.50682197770 -0.000000000086 -2887.50682197770 -0.000000000004 -2887.50682198 9 2.878193284955e+03 -1.101890246095e+04 3.158364155305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795310. IVT= 218286 IEndB= 218286 NGot= 939524096 MDV= 398215955 LenX= 398215955 LenY= 398149978 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.745004 -100.737617 -100.727453 -100.725263 -88.308521 -18.773817 -18.773347 -10.019809 -10.013562 -9.999510 -9.999206 -9.988564 -9.971585 -9.962736 -9.961674 -9.961486 -9.957233 -9.950856 -9.949907 -9.947249 -9.223785 -9.216481 -9.206345 -9.204156 -7.900364 -7.050102 -7.042730 -7.035764 -7.034899 -7.032490 -7.030363 -7.028394 -7.027744 -7.018359 -7.017605 -7.016105 -7.015415 -5.920040 -5.918413 -5.917595 -0.980524 -0.887533 -0.870763 -0.853993 -0.816233 -0.811191 -0.797737 -0.787303 -0.744990 -0.727607 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0.482704 0.491590 0.504246 0.518798 0.522810 0.531289 0.544097 0.571115 0.575675 0.580137 0.592639 0.601719 0.614039 0.620655 0.634620 0.638883 0.652770 0.656132 0.669850 0.683410 0.688417 0.699147 0.703381 0.714346 0.728844 0.730302 0.740763 0.750332 0.771577 0.795582 0.798400 0.824909 0.833435 0.862134 0.873538 0.890558 0.900441 0.923171 0.928988 0.932468 0.948044 0.950020 0.961526 1.008791 1.025588 1.049511 1.062977 1.076760 1.087346 1.108797 1.114984 1.150528 1.173858 1.192731 1.211438 1.264175 1.287543 1.348965 1.371534 1.401447 1.533048 5.049529 5.075971 5.105151 5.831312 5.836107 5.837239 5.839292 5.863713 5.867950 5.872823 5.878662 5.889093 5.901020 5.937638 5.941962 7.358699 8.729864 8.756781 8.890578 8.893563 22.196418 22.369898 22.490985 22.496217 22.527292 22.534021 22.581377 22.611228 22.658603 22.664854 22.670173 22.736807 22.769324 41.401523 41.437058 191.606493 217.624595 217.655385 217.803896 217.808122 137.016809 137.016840 137.016860 137.016844 121.098141 29.119296 29.119115 15.955349 15.955420 15.955761 15.955489 15.952797 15.953994 15.953973 15.954000 15.953245 15.952565 15.954445 15.953367 15.954301 21.398486 21.398333 21.398283 21.398294 18.406211 20.478747 20.478684 20.497838 20.498642 20.478741 20.478686 20.497936 20.498290 20.497772 20.498282 20.497843 20.498276 17.468813 17.474447 17.475929 2.586742 2.843645 1.886448 1.905961 2.261932 2.537394 2.745577 2.151773 2.131059 1.994469 1.870457 2.054836 2.143626 1.945632 1.784938 1.840805 1.840286 1.852001 1.451457 1.386502 1.746145 1.642631 1.547961 1.709901 1.792192 1.463344 1.904112 1.789701 1.490861 1.442891 1.225515 1.931048 1.295227 1.991574 1.676427 1.857872 1.536136 1.529675 1.905227 1.947919 2.278645 1.724304 2.286840 2.523808 2.533452 1.719156 1.817339 2.189899 1.797417 2.151657 2.197250 2.357272 1.750558 1.752591 2.641674 1.722304 1.573842 2.853022 2.528498 1.975977 2.680692 2.637744 3.031070 2.871519 2.826223 1.942627 1.537797 1.329265 1.524067 1.297269 1.556980 1.107721 1.093795 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16.574885 16.511619 16.515087 16.577599 16.577685 16.578955 16.511277 16.506816 29.765296 34.831305 34.846540 34.911091 34.917593 57.408430 57.403821 57.411967 57.395324 57.407960 57.407575 57.403543 57.401321 57.399362 57.398905 57.394021 57.386793 57.382202 105.858250 105.853519 495.384228 561.857693 561.898040 562.049937 562.069429 2.878193284955D+03 PT3063.100S Tue Aug 1 01:23:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H 0.091069 0.048065 0.040273 0.041140 1.095812 -0.556386 -0.576351 -0.122243 0.514937 -0.468588 0.411670 -0.144860 -0.395034 -0.138358 -0.791751 -0.340968 -0.405917 -0.150277 -0.218681 -0.151061 0.310624 0.277228 0.300933 0.260889 0.274299 0.279065 0.250488 0.263984 0.00000 -18.77382 -18.77335 -10.01981 -10.01356 -9.99951 -9.99921 -9.98856 -9.97159 -9.96274 -9.96167 -9.96149 -9.95723 -9.95086 -9.94991 -9.94725 -9.22379 -9.21648 -9.20634 -9.20416 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74386 1.22398 0.97522 1.00922 1.09837 0.91935 1.78099 1.80358 1.80238 0.22896 0.22669 0.22741 0.64711 0.94011 0.91753 0.53697 0.92180 0.95195 0.74385 1.22399 0.97499 1.00966 1.09515 0.92468 1.80137 1.78358 1.80220 0.22708 0.22878 0.22766 0.90970 0.67993 0.91300 0.90070 0.58661 0.95905 0.74385 1.22400 0.97494 1.00972 1.09440 0.92339 1.80084 1.78642 1.79995 0.22715 0.22859 0.22779 0.90259 0.71570 0.88498 0.89309 0.64431 0.91447 0.74384 1.22400 0.97487 1.00987 1.09406 0.92146 1.78122 1.80348 1.80255 0.22893 0.22703 0.22757 0.65022 0.93528 0.91827 0.54148 0.94668 0.96074 0.74103 1.22739 0.97760 1.00559 1.13178 0.61833 1.79716 1.79686 1.79742 0.20865 0.20953 0.20900 0.70674 0.69413 0.70630 0.36908 0.46963 0.41854 1.13290 0.85889 0.98111 1.02416 1.04146 1.21765 0.99310 0.40428 0.49515 0.36805 1.13286 0.85891 0.97857 1.01562 1.02443 1.00894 1.22830 0.38979 0.39519 0.51433 1.17444 0.81377 0.73716 0.62253 0.89677 0.83236 0.83424 0.00557 -0.12666 0.24501 1.17436 0.81383 0.75641 0.44328 0.91174 0.91346 0.77456 -0.13531 -0.30925 0.21864 1.17434 0.81388 0.74879 0.60774 0.90046 0.96846 0.75607 0.04966 0.19160 0.21197 1.17434 0.81387 0.75408 0.44465 0.90004 0.89990 0.80687 -0.12891 -0.15446 0.11718 1.17439 0.81389 0.73090 0.74423 0.78477 0.92611 0.84840 -0.03202 -0.06329 0.22857 1.17435 0.81393 0.75079 0.56427 0.90749 0.94229 0.77184 0.07540 0.15988 0.21020 1.17445 0.81388 0.74039 0.68736 0.92712 0.78374 0.83515 -0.03119 -0.07975 0.24136 1.17432 0.81424 0.73634 0.79065 0.91123 0.97970 0.79335 0.18287 0.22571 0.12119 1.17435 0.81395 0.74987 0.56099 0.90683 0.91204 0.80440 0.03087 0.16719 0.20713 1.17436 0.81402 0.75107 0.56123 0.91393 0.90807 0.79605 0.07565 0.18003 0.21164 1.17444 0.81390 0.73888 0.69658 0.92340 0.79378 0.83153 -0.02475 -0.03541 0.18806 1.17438 0.81405 0.75364 0.52660 0.92926 0.89239 0.79412 0.04821 0.07515 0.20489 1.17445 0.81393 0.74261 0.67750 0.77014 0.92407 0.85236 -0.04826 0.01676 0.19068 0.50053 0.18102 0.51031 0.21711 0.50032 0.20230 0.50094 0.22911 0.49950 0.22287 0.50985 0.21371 0.51501 0.23952 0.51015 0.22722 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H 0.044538 0.008029 0.003831 0.008470 0.915240 -0.516744 -0.546949 -0.035176 0.438272 -0.422963 0.372431 -0.155943 -0.370444 -0.092502 -0.729594 -0.327626 -0.386061 -0.100416 -0.212688 -0.114241 0.318453 0.272580 0.297386 0.269954 0.277626 0.276444 0.245468 0.262625 0.00000 -9.64731180e-02 -1.63226977e+00 1.66698937e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2452 -4.1488 4.2371 5.9351 -159.9550 -159.2758 -150.5728 5.0978 14.6108 4.4933 -3.3538 -2.6746 6.0284 5.0978 14.6108 4.4933 52.9182 -48.3164 23.3680 -38.0000 -28.7603 92.0082 6.3868 4.4862 19.8870 39.7017 -11507.7706 -3367.3526 -485.9112 475.3168 185.0239 330.2807 -3.4610 -47.3298 10.5583 -2437.7089 -1966.0811 -623.8428 117.2551 20.3171 135.0369 0 -2887.506822 4.685E-9 4.751E-5 -2.4934733,-1.9885086,4.4819819,3.7901256,10.8627901,3.3406519 C01 [X(C13H8Cl4O2S1)] -0.0964731 -1.6322698 1.6669894 @ 0.000006511 0.000015575 -0.000000385 -0.000007911 -0.000015542 -0.000008461 0.000004777 0.000010756 -0.000003509 0.000002055 -0.000008312 -0.000000022 -0.000133817 0.000213175 -0.000023918 0.000036241 0.000011869 -0.000029904 0.000075958 -0.000104768 -0.000029650 0.000027084 -0.000155001 0.000015679 0.000021723 0.000012112 -0.000005502 -0.000016849 0.000029763 0.000005648 -0.000026183 -0.000024693 0.000021321 -0.000072745 -0.000005327 0.000000408 -0.000020279 -0.000053258 -0.000004676 0.000035625 0.000077796 0.000007931 0.000085338 -0.000013704 0.000135357 0.000013352 0.000050355 -0.000024985 0.000049802 0.000024469 -0.000019434 -0.000046188 -0.000080936 0.000040026 -0.000066531 -0.000013292 0.000009216 0.000064257 0.000064877 -0.000032862 0.000001249 -0.000016965 -0.000002020 0.000001246 0.000017215 -0.000004164 0.000004666 -0.000024858 -0.000005014 -0.000015804 0.000002140 -0.000017816 -0.000022012 -0.000006286 -0.000013967 -0.000009627 -0.000014421 0.000006482 -0.000005223 0.000004152 -0.000007319 0.000013284 0.000003109 -0.000008461 362.01489999999984 AuxInfo=1/0/N:15,17,19,16,13,10,11,9,20,18,14,8,12,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s11;s11;s3s16;s17;s4s18s19;s10;s13;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000107868 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H8Cl4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.01489999999984 0 1 AuxInfo=1/0/N:15,17,19,16,13,10,11,9,20,18,14,8,12,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s11;s11;s3s16;s17;s4s18s19;s10;s13;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12324.inp" -scrdir="/scratch/" chk=000107868-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000107868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000057 0.044738 0.013503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.152626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2094.8382412084 256 572 256 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.01489999999984 AuxInfo=1/0/N:15,17,19,16,13,10,11,9,20,18,14,8,12,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s11;s11;s3s16;s17;s4s18s19;s10;s13;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.264032 0.000000 9.579109 9.234178 0.000000 10.815077 9.547228 3.291541 0.000000 3.437913 5.764167 7.552509 9.556816 0.000000 3.379174 6.068149 8.509081 10.681645 1.626242 0.000000 4.999390 6.915548 6.479233 8.769338 1.637591 2.835937 0.000000 2.815298 4.094088 6.869946 8.360294 1.939683 2.934255 2.823274 0.000000 4.675292 4.107783 5.286458 6.139887 4.165477 5.191367 4.306489 2.440163 0.000000 4.131680 4.621548 5.532000 6.984336 2.807723 3.966026 2.908365 1.399233 1.420400 0.000000 6.163949 5.289516 4.105792 4.651211 5.323873 6.413725 5.073668 3.811131 1.488682 2.534350 0.000000 1.805534 2.809498 7.867864 9.009609 2.958609 3.493002 4.158762 1.405367 2.869775 2.463303 4.358445 0.000000 4.121515 2.768258 6.512793 6.973395 4.715360 5.517355 5.271454 2.782041 1.419431 2.433231 2.530083 2.455933 0.000000 2.806407 1.809087 7.686549 8.363858 4.245391 4.819091 5.213207 2.407324 2.462021 2.813050 3.825918 1.414903 1.407159 0.000000 3.612800 6.222390 8.898348 10.622189 1.911290 2.882059 2.855707 3.053940 5.229830 4.006011 6.413116 3.659010 5.598118 4.948037 0.000000 6.995860 6.512726 2.770122 4.122369 5.512009 6.563124 4.881904 4.385475 2.524214 3.008876 1.419879 5.225627 3.766865 4.946373 6.791713 0.000000 7.001845 5.535898 4.620997 4.095378 6.573379 7.694877 6.389750 4.937730 2.535930 3.779466 1.421596 5.235325 3.020625 4.406306 7.467746 2.440433 0.000000 8.384965 7.684266 1.807818 2.814663 6.845527 7.909272 6.059388 5.782467 3.818306 4.395543 2.456471 6.602381 4.945528 6.220595 8.078170 1.407173 2.813521 0.000000 8.391491 6.878247 4.118288 2.777770 7.726859 8.871948 7.329671 6.213349 3.828833 4.956855 2.461493 6.611872 4.406631 5.802699 8.655119 2.820075 1.407646 2.439551 0.000000 9.009279 7.848446 2.811451 1.806115 7.849682 8.971056 7.192985 6.573462 4.334002 5.210336 2.845338 7.203766 5.209977 6.586946 8.930966 2.446179 2.441873 1.412170 1.410781 0.000000 4.956192 5.717587 4.937042 6.759627 2.802917 4.080914 2.273471 2.142425 2.211737 1.097171 2.800781 3.430866 3.449582 3.908652 4.061809 2.776644 4.127419 4.073866 5.092901 5.076519 0.000000 4.959894 2.854537 6.713755 6.703191 5.807665 6.565445 6.318137 3.874803 2.187015 3.433740 2.758499 3.432217 1.093571 2.153871 6.656050 4.078606 2.753803 5.043447 4.051196 5.038853 4.375411 0.000000 4.471059 7.261270 9.399456 11.333629 2.429618 3.077676 3.055658 3.979051 6.164048 4.859584 7.278157 4.663746 6.624659 5.992481 1.099139 7.506118 8.390241 8.751929 9.521691 9.688866 4.738265 7.696160 0.000000 4.136791 6.289866 8.517299 10.040490 2.461474 3.778034 2.973627 3.151854 4.947099 3.818292 6.002839 3.844360 5.407034 4.946371 1.098438 6.419454 6.952644 7.632445 8.086852 8.393736 3.811280 6.421308 1.823603 0.000000 2.868304 5.683245 9.622644 11.184717 2.467821 3.032133 3.764188 3.218963 5.472618 4.397757 6.787946 3.381609 5.561335 4.673535 1.097747 7.338041 7.762286 8.672001 9.034769 9.445557 4.696725 6.577030 1.827031 1.835307 0.000000 6.730120 6.715581 2.860975 4.970101 4.858403 5.815863 4.095586 4.033517 2.755195 2.740830 2.191678 5.052557 4.077914 5.043747 6.302102 1.093961 3.442324 2.155556 3.913452 3.425931 2.257445 4.599584 6.914207 6.049253 6.918462 0.000000 6.732069 4.914465 5.715193 4.936005 6.800891 7.905702 6.842619 5.031208 2.766104 4.089524 2.188939 5.061280 2.756488 4.050871 7.513724 3.439644 1.094622 3.907585 2.158623 3.424496 4.644216 2.252901 8.506800 6.984218 7.672043 4.361554 0.000000 9.119524 7.325183 4.978182 2.887715 8.683403 9.843503 8.342383 7.103969 4.712536 5.908392 3.454436 7.380217 5.081324 6.452948 9.507210 3.913630 2.178628 3.427110 1.093641 2.166892 6.107132 4.550934 10.405366 8.891994 9.835886 5.006956 2.490798 0.000000 C13H8Cl4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.01489999999984 AuxInfo=1/0/N:15,17,19,16,13,10,11,9,20,18,14,8,12,4,3,2,1,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s8s9;s9;s1s8;s9;s2s12s13;s5;s11;s11;s3s16;s17;s4s18s19;s10;s13;s15;s15;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3498724 0.1016114 0.0820323 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 59092 LenC2= 9632 LenP2D= 28924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 234 237 237 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2886.85142724135 -2885.55668835668 1.294738884671 -2886.80949386792 -1.252805511247 -2886.77867981160 0.030814056321 -2887.38944781305 -0.610768001450 -2887.34683742984 0.042610383209 -2887.45726135010 -0.110423920254 -2887.50453618885 -0.047274838750 -2887.50528771884 -0.000751529994 -2887.50644930110 -0.001161582257 -2887.50659824562 -0.000148944519 -2887.50663938171 -0.000041136094 -2887.50664095428 -0.000001572567 -2887.50678258029 -0.000141626007 -2887.50678254785 0.000000032433 -2887.50678218776 0.000000360090 -2887.50678303371 -0.000000845952 -2887.50678308204 -0.000000048325 -2887.50678309269 -0.000000010647 -2887.50678309403 -0.000000001348 -2887.50678309417 -0.000000000139 -2887.50678309412 0.000000000054 -2887.50678309 22 2.878193228015e+03 -1.101890207075e+04 3.158363818435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795722. IVT= 218698 IEndB= 218698 NGot= 939524096 MDV= 398215543 LenX= 398215543 LenY= 398149566 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549585770. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.74D-14 1.15D-09 XBig12= 8.26D+02 1.73D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.74D-14 1.15D-09 XBig12= 2.44D+02 3.56D+00. 84 vectors produced by pass 2 Test12= 1.74D-14 1.15D-09 XBig12= 8.75D-01 1.28D-01. 84 vectors produced by pass 3 Test12= 1.74D-14 1.15D-09 XBig12= 2.11D-03 4.66D-03. 80 vectors produced by pass 4 Test12= 1.74D-14 1.15D-09 XBig12= 6.78D-07 5.56D-05. 23 vectors produced by pass 5 Test12= 1.74D-14 1.15D-09 XBig12= 8.15D-11 6.82D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.15D-09 XBig12= 1.15D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 442 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.683 -8.229 227.918 5.448 9.340 110.789 644.186 -52.677 468.367 43.443 34.146 211.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2281.800S Tue Aug 1 01:33:55 2017 -100.74499 -100.73762 -100.72746 -100.72527 -88.30853 -18.77382 -18.77335 -10.01981 -10.01356 -9.99951 -9.99921 -9.98856 -9.97158 -9.96274 -9.96168 -9.96148 -9.95723 -9.95086 -9.94991 -9.94725 -9.22378 -9.21649 -9.20635 -9.20417 -7.90037 -7.05009 -7.04274 -7.03576 -7.03489 -7.03250 -7.03037 -7.02840 -7.02775 -7.01836 -7.01761 -7.01612 -7.01543 -5.92004 -5.91842 -5.91760 -0.98053 -0.88754 -0.87076 -0.85400 -0.81623 -0.81119 -0.79774 -0.78730 -0.74499 -0.72761 -0.71734 -0.70323 -0.68233 -0.63583 -0.60632 -0.59119 -0.57598 -0.55416 -0.51300 -0.49119 -0.47800 -0.46997 -0.45528 -0.44694 -0.44284 -0.43774 -0.42986 -0.42534 -0.41740 -0.41152 -0.40737 -0.39393 -0.39113 -0.38760 -0.37755 -0.36107 -0.35340 -0.34122 -0.33085 -0.31702 -0.31566 -0.31154 -0.29837 -0.29359 -0.27934 -0.27701 -0.26333 -0.26162 -0.25220 -0.25101 -0.24740 -0.24351 -0.23482 -0.11222 -0.10619 -0.09543 -0.07732 -0.06660 -0.05971 -0.05605 -0.03137 -0.01928 -0.01438 -0.00179 0.00323 0.04327 0.07304 0.07791 0.07955 0.09847 0.10762 0.12077 0.12943 0.13200 0.15036 0.15884 0.17191 0.17892 0.18545 0.19317 0.19710 0.21090 0.22567 0.22959 0.23583 0.24318 0.25003 0.25783 0.27265 0.28492 0.29094 0.29912 0.30679 0.31233 0.32461 0.32927 0.33586 0.34102 0.34355 0.34882 0.35155 0.35795 0.36093 0.36934 0.37509 0.38876 0.39332 0.40213 0.40827 0.42646 0.43706 0.44673 0.45490 0.46860 0.48129 0.48270 0.49157 0.50424 0.51879 0.52281 0.53129 0.54410 0.57112 0.57567 0.58012 0.59264 0.60170 0.61403 0.62067 0.63458 0.63884 0.65276 0.65613 0.66984 0.68341 0.68841 0.69914 0.70337 0.71435 0.72883 0.73029 0.74076 0.75032 0.77159 0.79557 0.79841 0.82491 0.83338 0.86212 0.87354 0.89056 0.90042 0.92317 0.92898 0.93245 0.94804 0.95001 0.96152 1.00880 1.02558 1.04951 1.06297 1.07676 1.08735 1.10878 1.11500 1.15052 1.17385 1.19273 1.21144 1.26417 1.28754 1.34896 1.37153 1.40145 1.53305 5.04952 5.07597 5.10515 5.83131 5.83609 5.83723 5.83930 5.86371 5.86796 5.87284 5.87866 5.88909 5.90102 5.93762 5.94196 7.35870 8.72986 8.75677 8.89058 8.89355 22.19642 22.36990 22.49098 22.49621 22.52729 22.53402 22.58137 22.61123 22.65860 22.66485 22.67017 22.73680 22.76932 41.40152 41.43705 191.60649 217.62459 217.65538 217.80389 217.80812 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H 0.044558 0.008043 0.003836 0.008506 0.915200 -0.516731 -0.546940 -0.035170 0.438324 -0.422950 0.372308 -0.155813 -0.370457 -0.092576 -0.729671 -0.327462 -0.386086 -0.100438 -0.212633 -0.114318 0.318378 0.272572 0.297406 0.269968 0.277642 0.276407 0.245481 0.262616 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl S O O C C C C C C C C C C C C C 0.044558 0.008043 0.003836 0.008506 0.915200 -0.516731 -0.546940 -0.035170 0.438324 -0.104572 0.372308 -0.155813 -0.097885 -0.092576 0.115345 -0.051055 -0.140605 -0.100438 0.049983 -0.114318 0.00000 -8.57814864e-02 1.61979024e+00 1.67963629e+00 3.51682704e+02 -8.22912296e+00 2.27917695e+02 5.44843865e+00 9.34022532e+00 1.10789476e+02 -6.6508 -4.4833 -1.0197 -0.0023 -0.0012 -0.0012 24.5420 34.7095 47.6175 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5256 34.7059 47.6147 57.2494 62.3802 106.5568 126.1995 140.5179 150.9005 165.8885 174.3589 182.2429 189.6719 199.3578 228.4505 231.5775 249.0193 257.5277 283.1183 323.4223 341.6230 360.0969 385.5322 416.8281 438.8287 447.4795 456.7762 507.7600 514.4757 554.1380 563.6637 588.1426 631.3529 661.3355 705.4789 710.3751 715.1121 725.4204 796.3294 821.7659 837.4863 884.2415 894.3064 902.1659 939.6778 952.5747 975.2347 992.5300 1003.1544 1014.5643 1056.9269 1123.6317 1135.5732 1157.2360 1196.7686 1257.6298 1287.9599 1302.9537 1318.2102 1360.4707 1387.5501 1391.8884 1408.6934 1421.9039 1426.3562 1476.3585 1535.3425 1563.6046 1592.2096 1596.3786 3031.8246 3126.2223 3148.9489 3164.0462 3168.3292 3174.8280 3179.8200 3190.1276 11.2585 8.6548 14.5343 9.8161 8.3239 6.8350 7.7766 1.5792 2.1936 13.6206 7.1544 6.9590 27.3386 13.7870 8.3677 5.0776 13.5253 6.1654 8.2123 7.7003 7.8575 8.8982 9.4696 9.8241 3.2117 9.2434 8.0289 5.4956 5.5773 8.6722 5.8675 7.8500 5.6104 7.3711 4.2960 5.9992 3.9213 7.5350 12.7149 1.3693 8.6319 1.4483 3.1202 1.5616 1.3973 1.3657 1.6244 3.4216 5.1111 1.8780 3.7677 2.3372 2.1201 1.5072 1.7662 1.4423 2.4209 1.1372 2.7181 8.7103 4.9916 3.2871 1.0568 1.1030 2.8198 3.4269 7.4585 8.3099 6.9841 6.3868 1.0245 1.0911 1.0889 1.0923 1.0921 1.0964 1.1071 1.1081 0.0040 0.0061 0.0194 0.0190 0.0191 0.0457 0.0730 0.0184 0.0294 0.2208 0.1281 0.1362 0.5795 0.3228 0.2573 0.1604 0.4942 0.2409 0.3878 0.4746 0.5403 0.6798 0.8293 1.0057 0.3644 1.0905 0.9870 0.8348 0.8698 1.5690 1.0984 1.5999 1.3176 1.8994 1.2597 1.7837 1.1815 2.3362 4.7506 0.5448 3.5671 0.6672 1.4703 0.7488 0.7270 0.7301 0.9103 1.9859 3.0304 1.1390 2.4798 1.7386 1.6108 1.1892 1.4905 1.3440 2.3661 1.1375 2.7829 9.4986 5.6622 3.7521 1.2356 1.3139 3.3801 4.4009 10.3588 11.9702 10.4318 9.5898 5.5485 6.2827 6.3616 6.4426 6.4594 6.5114 6.5953 6.6442 0.1066 1.4127 1.1328 2.1291 2.5384 0.2898 3.9381 1.1789 3.7105 0.1203 0.1330 0.0770 0.0461 0.4929 0.2851 0.4016 1.2741 0.2511 2.8407 13.6131 16.6947 14.8556 59.8061 6.1104 9.5700 17.4362 21.1234 4.2904 0.8610 1.8584 17.9484 23.8379 6.8937 15.8319 8.4134 10.5554 9.1699 39.6905 51.1678 41.4227 7.5448 29.6149 31.8406 3.3335 8.5638 0.8649 11.6470 96.1882 13.6121 50.2023 32.1113 93.1614 24.6451 1.9818 20.5715 1.8829 2.6517 6.7191 23.3415 6.5734 34.4619 4.2460 13.3304 49.6243 164.0709 19.2349 32.8308 9.8641 24.8362 6.7207 0.4497 19.4089 5.1874 0.4972 0.5226 2.3634 0.1649 0.7036 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 0.00 0.10 -0.03 0.02 0.13 -0.03 -0.16 0.35 0.01 0.05 -0.14 0.02 0.00 -0.11 0.01 0.07 -0.11 0.04 0.00 -0.18 0.00 0.01 -0.02 0.00 0.03 -0.03 0.00 0.02 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