Gaussian 09 GINC-KIMIK2030 CBGUSER 000032423 EM64L-G09RevD.01 30-Apr-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 458.9415999999999 0 1 AuxInfo=1/0/N:24,21,16,17,14,15,13,12,19,20,18,23,22,4,5,6,1,2,3,11,9,10,8,7/E:(3,4)(5,6)(9,10)(12,13)(14,15,16,17,18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,22.2/rA:33ClClClClClClSON2N2N2C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHH/rB:;;;;;;;;;;s7;s8;s12;s12;s13s14;s13s15;s7s9s10;s9s11;s10s11;s8;s1s2s3s20;s4s5s6s19;s21;s14;s15;s16;s17;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19660.inp" -scrdir="/scratch/" chk=000032423.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 000032423 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 35 35 35 35 35 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 3 3 3 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 19 20 21 21 21 24 24 24 22 22 22 23 23 23 12 18 13 21 18 19 18 20 19 20 14 15 16 17 16 25 17 26 27 28 23 22 24 29 30 31 32 33 1.8106 1.8085 1.8099 1.8106 1.8086 1.8099 1.782 1.787 1.361 1.4269 1.3402 1.3428 1.3402 1.3428 1.3428 1.3428 1.3948 1.3948 1.3948 1.395 1.3949 1.0873 1.3949 1.0872 1.0858 1.0865 1.4908 1.4908 1.5138 1.0973 1.0956 1.0936 1.0951 1.095 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 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 A49 A50 A51 A52 A53 A54 A55 A56 12 13 18 18 19 7 7 14 8 8 16 12 12 16 12 12 17 13 13 14 13 13 15 7 7 9 9 9 11 10 10 11 8 8 8 24 24 29 1 1 1 2 2 3 4 4 4 5 5 6 21 21 21 31 31 32 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 21 19 20 20 14 15 15 16 17 17 16 25 25 17 26 26 14 27 27 15 28 28 9 10 10 11 23 23 11 22 22 24 29 30 29 30 30 2 3 20 3 20 20 5 6 19 6 19 19 31 32 33 32 33 33 101.2708 117.0757 113.1468 113.1507 113.3717 119.988 120.015 119.9969 119.9898 120.0072 120.003 120.0079 121.0273 118.9641 120.0036 121.0584 118.938 119.9936 122.3376 117.6474 119.995 120.3239 119.681 116.4585 116.4662 127.0751 126.6284 116.7135 116.658 126.6272 116.6544 116.7183 109.008 111.8333 109.1878 107.4189 109.7825 109.5806 105.57 107.8721 110.8309 105.7809 115.7386 110.6087 105.5671 107.8759 110.8324 105.7809 115.7362 110.609 110.9951 110.6094 110.623 108.794 108.8313 106.8711 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 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 18 18 12 12 21 21 13 13 13 19 19 18 18 20 20 18 18 20 20 19 19 7 7 15 15 7 7 14 14 8 8 17 17 8 8 16 16 12 12 25 25 12 12 26 26 9 9 9 11 11 11 10 10 10 11 11 11 8 8 8 29 29 29 30 30 30 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 18 18 13 13 21 21 21 18 18 19 19 18 18 20 20 19 19 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 14 15 9 10 16 17 24 29 30 7 10 11 23 7 9 11 22 9 23 10 22 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 13 27 13 27 13 28 13 28 4 5 6 4 5 6 1 2 3 1 2 3 31 32 33 31 32 33 31 32 33 90.0 -90.0302 0.003 179.8834 -29.9918 150.0262 -150.6089 -31.9821 89.4635 179.8821 0.0163 -0.0086 179.8655 -179.8855 -0.0197 0.0162 -179.9052 0.0059 -179.8682 -0.0101 179.9113 179.9739 0.3039 0.0041 -179.6659 -179.9698 0.0863 0.0 -179.9439 -179.9735 -1.6987 0.0086 178.2833 179.9776 -0.0678 -0.0045 179.9501 -0.0084 -178.3628 179.6684 1.314 0.0002 -179.9547 179.9453 -0.0096 -119.8896 0.2548 120.5082 59.9974 -179.8582 -59.6048 -120.0727 0.0762 120.3311 59.9979 -179.8532 -59.5984 -179.3937 -58.5305 59.6869 59.2512 -179.8856 -61.6682 -59.8343 61.0289 179.2463 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-06 166 198 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 33 33 33 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= 18145 NPrTT= 86429 LenC2= 13471 LenP2D= 38707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.49D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00386 0.00541 0.00627 0.00887 0.00976 0.01885 0.01986 0.02038 0.02151 0.02156 0.02157 0.02160 0.02166 0.02178 0.02218 0.02307 0.02455 0.02485 0.02493 0.02795 0.05302 0.05522 0.05607 0.05721 0.05812 0.10683 0.10992 0.11084 0.11841 0.11919 0.13549 0.15364 0.15608 0.16000 0.16001 0.16041 0.16071 0.16118 0.19266 0.21563 0.22095 0.22336 0.22900 0.23705 0.24511 0.24991 0.25000 0.25000 0.25001 0.25003 0.25015 0.25051 0.25080 0.25149 0.25210 0.25222 0.25308 0.25342 0.25398 0.25477 0.25816 0.26592 0.27037 0.27201 0.30647 0.31223 0.31627 0.32811 0.33373 0.34029 0.34116 0.34239 0.34412 0.34434 0.35130 0.35163 0.35256 0.35540 0.37851 0.42289 0.42981 0.46300 0.46438 0.46926 0.47712 0.51811 0.52216 0.54543 0.56577 0.56946 0.57397 0.59588 RFO step: Lambda=-8.41937664D-08. 1 2 3 0.00186282 0.00000250 0.00000000 0.00000235 0.00000005 0.00000005 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 R30 R31 R32 R33 R34 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 A49 A50 A51 A52 A53 A54 A55 A56 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 3.52022 3.47658 3.52494 3.52834 3.47949 3.51598 3.48500 3.41259 2.63837 2.79750 2.58183 2.56099 2.59415 2.55737 2.57405 2.57955 2.66211 2.67354 2.68235 2.68381 2.66890 2.06849 2.65499 2.06786 2.06586 2.06687 2.90022 2.89950 2.88281 2.09581 2.09604 2.08828 2.08458 2.08462 1.77979 2.06288 2.00626 2.00522 1.99835 2.08110 2.09548 2.10543 2.17434 2.01092 2.09792 2.09564 2.09677 2.09076 2.08826 2.10027 2.09465 2.08425 2.11809 2.08084 2.09484 2.07166 2.11669 2.10433 2.00428 2.17457 2.19155 2.06824 2.02335 2.19030 2.07276 2.02011 1.86314 1.90614 1.90627 1.94439 1.94408 1.89908 1.90359 1.90370 1.89716 1.90321 1.96619 1.88918 1.90316 1.90392 1.88675 1.90234 1.96365 1.90328 1.92000 1.93246 1.93196 1.89360 1.89314 1.89167 1.68571 -1.50765 0.03095 -3.11500 -0.00560 3.13851 3.13874 -1.04020 1.03480 3.13984 0.00305 0.01091 -3.14004 3.13368 -0.01247 0.00958 -3.12698 -0.01344 3.13730 0.00233 3.13903 3.09601 -0.04960 0.00649 -3.13912 -3.09805 0.04826 -0.00896 3.13735 3.14072 0.00267 -0.00350 -3.14156 3.14023 -0.00181 0.00103 -3.14101 -0.00024 3.13789 -3.13783 0.00030 0.00516 -3.13599 -3.14114 0.00091 -2.01387 0.08868 2.20146 1.11926 -3.06138 -0.94859 -2.13370 -0.02191 2.08394 1.01244 3.12423 -1.05311 3.13840 -1.05189 1.04639 1.05882 -3.13147 -1.03319 -1.06522 1.02768 3.12595 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00001 -0.00007 0.00002 -0.00007 0.00006 0.00004 -0.00004 -0.00006 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00003 0.00006 -0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00019 0.00002 0.00012 -0.00015 -0.00024 0.00003 -0.00018 0.00000 0.00029 -0.00010 -0.00001 0.00003 -0.00007 -0.00002 0.00005 -0.00006 -0.00004 -0.00008 0.00000 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00010 -0.00009 -0.00005 -0.00006 -0.00007 -0.00001 0.00000 -0.00001 -0.00005 -0.00016 0.00006 0.00000 0.00001 0.00001 -0.00005 0.00004 0.00004 -0.00001 -0.00003 -0.00002 0.00008 -0.00007 -0.00005 0.00005 0.00000 0.00001 0.00014 -0.00015 0.00005 -0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00005 -0.00007 0.00012 -0.00001 -0.00004 0.00004 -0.00004 -0.00017 -0.00011 0.00009 0.00003 0.00019 -0.00004 -0.00003 0.00007 -0.00003 0.00008 -0.00006 -0.00007 0.00001 -0.00022 -0.00003 0.00003 0.00028 0.00011 -0.00008 0.00010 -0.00004 0.00000 -0.00009 -0.00022 -0.00010 -0.00031 -0.00063 -0.00025 -0.00037 0.00027 0.00026 0.00032 -0.00018 0.00017 -0.00001 -0.00042 0.00015 -0.00018 0.00003 0.00028 -0.00011 0.00028 0.00010 -0.00014 0.00005 0.00007 -0.00007 -0.00005 -0.00004 -0.00009 0.00008 0.00003 -0.00001 0.00006 0.00011 0.00019 0.00001 0.00003 -0.00010 -0.00008 -0.00003 -0.00010 -0.00005 -0.00012 0.00001 -0.00002 0.00006 0.00003 0.00210 0.00189 0.00206 0.00173 0.00152 0.00169 -0.00068 -0.00063 -0.00065 -0.00046 -0.00041 -0.00043 0.00080 0.00077 0.00067 0.00099 0.00096 0.00086 0.00066 0.00063 0.00053 0.00000 0.00003 0.00009 0.00018 0.00006 -0.00013 -0.00020 0.00011 -0.00010 -0.00007 -0.00007 0.00011 0.00005 -0.00002 -0.00010 0.00002 0.00001 0.00005 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00007 0.00019 -0.00007 -0.00012 0.00002 0.00004 -0.00006 0.00007 0.00003 -0.00010 0.00008 0.00001 -0.00008 0.00002 0.00005 -0.00007 0.00001 0.00006 -0.00007 0.00007 -0.00009 0.00002 -0.00004 -0.00004 0.00007 -0.00003 0.00005 -0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00003 -0.00004 0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00007 0.00000 0.00000 -0.00023 0.00004 -0.00002 0.00021 -0.00005 -0.00003 0.00007 0.00000 0.00002 0.00000 -0.00100 -0.00104 0.00052 0.00025 0.00045 0.00038 -0.00008 -0.00005 -0.00008 -0.00036 -0.00006 0.00011 -0.00027 0.00011 -0.00018 0.00040 -0.00035 0.00008 0.00045 -0.00036 0.00037 -0.00012 -0.00004 -0.00009 -0.00001 0.00013 0.00002 0.00010 -0.00001 -0.00002 -0.00002 0.00006 0.00005 0.00003 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00008 -0.00007 -0.00004 -0.00007 0.00007 0.00004 0.00185 0.00168 0.00186 0.00150 0.00133 0.00152 -0.00039 -0.00034 -0.00036 -0.00107 -0.00102 -0.00104 0.00067 0.00061 0.00063 0.00062 0.00056 0.00058 0.00064 0.00058 0.00061 -0.00008 -0.00015 0.00011 0.00030 -0.00008 -0.00037 -0.00018 -0.00008 -0.00010 0.00022 -0.00017 0.00010 0.00008 -0.00009 -0.00012 0.00007 -0.00005 0.00001 -0.00007 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00010 -0.00006 -0.00004 -0.00005 -0.00002 0.00002 -0.00001 -0.00001 -0.00017 0.00005 -0.00001 0.00008 0.00020 -0.00012 -0.00008 0.00005 0.00003 -0.00008 0.00005 0.00011 -0.00016 0.00002 0.00006 -0.00008 0.00003 0.00019 -0.00023 0.00006 0.00005 -0.00011 0.00008 -0.00009 0.00001 -0.00009 -0.00011 0.00019 -0.00004 0.00001 0.00003 -0.00007 -0.00012 -0.00013 0.00010 0.00006 0.00015 -0.00001 -0.00004 0.00011 0.00000 0.00006 -0.00013 -0.00006 0.00001 -0.00045 0.00000 0.00001 0.00049 0.00006 -0.00012 0.00016 -0.00004 0.00002 -0.00009 -0.00122 -0.00114 0.00021 -0.00038 0.00020 0.00001 0.00019 0.00020 0.00024 -0.00054 0.00011 0.00010 -0.00069 0.00026 -0.00036 0.00044 -0.00007 -0.00004 0.00073 -0.00026 0.00024 -0.00007 0.00003 -0.00016 -0.00005 0.00009 -0.00007 0.00018 0.00002 -0.00002 0.00004 0.00017 0.00024 0.00003 0.00008 -0.00015 -0.00009 -0.00002 -0.00008 -0.00013 -0.00019 -0.00003 -0.00008 0.00013 0.00008 0.00395 0.00357 0.00392 0.00323 0.00286 0.00321 -0.00108 -0.00097 -0.00101 -0.00154 -0.00143 -0.00147 0.00147 0.00139 0.00131 0.00161 0.00152 0.00144 0.00130 0.00121 0.00113 3.52014 3.47642 3.52505 3.52865 3.47941 3.51560 3.48482 3.41252 2.63826 2.79772 2.58166 2.56109 2.59423 2.55728 2.57393 2.57962 2.66206 2.67355 2.68229 2.68382 2.66895 2.06849 2.65498 2.06786 2.06586 2.06687 2.90012 2.89939 2.88275 2.09577 2.09599 2.08826 2.08460 2.08461 1.77978 2.06271 2.00631 2.00522 1.99842 2.08130 2.09536 2.10535 2.17440 2.01095 2.09783 2.09570 2.09688 2.09060 2.08828 2.10033 2.09457 2.08428 2.11828 2.08061 2.09490 2.07171 2.11658 2.10441 2.00419 2.17457 2.19146 2.06813 2.02355 2.19026 2.07278 2.02014 1.86307 1.90602 1.90614 1.94449 1.94414 1.89924 1.90358 1.90365 1.89727 1.90322 1.96625 1.88905 1.90310 1.90393 1.88630 1.90234 1.96366 1.90377 1.92006 1.93234 1.93212 1.89356 1.89317 1.89158 1.68449 -1.50879 0.03116 -3.11538 -0.00540 3.13851 3.13893 -1.03999 1.03503 3.13930 0.00316 0.01102 -3.14072 3.13393 -0.01283 0.01002 -3.12705 -0.01348 3.13803 0.00208 3.13927 3.09594 -0.04957 0.00633 -3.13917 -3.09796 0.04819 -0.00877 3.13738 3.14070 0.00271 -0.00333 -3.14132 3.14026 -0.00172 0.00088 -3.14110 -0.00026 3.13781 -3.13796 0.00011 0.00512 -3.13607 -3.14101 0.00098 -2.00992 0.09225 2.20539 1.12249 -3.05852 -0.94538 -2.13477 -0.02288 2.08293 1.01090 3.12280 -1.05458 3.13987 -1.05050 1.04770 1.06043 -3.12995 -1.03175 -1.06392 1.02889 3.12709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.009386 0.001863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.732924e-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 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 19 20 21 21 21 24 24 24 22 22 22 23 23 23 12 18 13 21 18 19 18 20 19 20 14 15 16 17 16 25 17 26 27 28 23 22 24 29 30 31 32 33 1.8628 1.8397 1.8653 1.8671 1.8413 1.8606 1.8442 1.8059 1.3962 1.4804 1.3662 1.3552 1.3728 1.3533 1.3621 1.365 1.4087 1.4148 1.4194 1.4202 1.4123 1.0946 1.405 1.0943 1.0932 1.0937 1.5347 1.5343 1.5255 1.1091 1.1092 1.1051 1.1031 1.1031 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 A49 A50 A51 A52 A53 A54 A55 A56 12 13 18 18 19 7 7 14 8 8 16 12 12 16 12 12 17 13 13 14 13 13 15 7 7 9 9 9 11 10 10 11 8 8 8 24 24 29 1 1 1 2 2 3 4 4 4 5 5 6 21 21 21 31 31 32 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 21 19 20 20 14 15 15 16 17 17 16 25 25 17 26 26 14 27 27 15 28 28 9 10 10 11 23 23 11 22 22 24 29 30 29 30 30 2 3 20 3 20 20 5 6 19 6 19 19 31 32 33 32 33 33 101.9743 118.1944 114.95 114.8909 114.4968 119.2382 120.0621 120.6323 124.5807 115.2173 120.2019 120.0715 120.1362 119.7919 119.6485 120.3367 120.0143 119.4188 121.3576 119.2233 120.0253 118.6974 121.2773 120.5691 114.8369 124.5935 125.5667 118.5017 115.9296 125.4952 118.7607 115.7436 106.7498 109.2136 109.2212 111.4055 111.3877 108.8095 109.0675 109.0739 108.6995 109.0461 112.6542 108.2419 109.0431 109.0866 108.1029 108.9958 112.5086 109.0498 110.0079 110.7217 110.6929 108.4953 108.4691 108.3848 -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|-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 18 18 12 12 21 21 13 13 13 19 19 18 18 20 20 18 18 20 20 19 19 7 7 15 15 7 7 14 14 8 8 17 17 8 8 16 16 12 12 25 25 12 12 26 26 9 9 9 11 11 11 10 10 10 11 11 11 8 8 8 29 29 29 30 30 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 18 18 13 13 21 21 21 18 18 19 19 18 18 20 20 19 19 20 20 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 14 15 9 10 16 17 24 29 30 7 10 11 23 7 9 11 22 9 23 10 22 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 13 27 13 27 13 28 13 28 4 5 6 4 5 6 1 2 3 1 2 3 31 32 33 31 32 33 31 32 96.584 -86.3822 1.7733 -178.4762 -0.3208 179.8231 179.8368 -59.5989 59.2895 179.8996 0.1747 0.6253 -179.9109 179.5465 -0.7145 0.5491 -179.1629 -0.7701 179.7538 0.1335 179.8532 177.3884 -2.8418 0.372 -179.8583 -177.505 2.7652 -0.5131 179.7571 179.9502 0.1528 -0.2004 -179.9979 179.9218 -0.1035 0.0589 -179.9664 -0.0139 179.788 -179.7844 0.0174 0.2954 -179.6787 -179.974 0.0519 -115.3863 5.0807 126.1345 64.1287 -175.4042 -54.3504 -122.2518 -1.2551 119.4011 58.0086 179.0052 -60.3385 179.817 -60.2688 59.9538 60.666 -179.4198 -59.1973 -61.0327 58.8815 -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 0 0 0 0 0 458.9415999999999 AuxInfo=1/0/N:24,21,16,17,14,15,13,12,19,20,18,23,22,4,5,6,1,2,3,11,9,10,8,7/E:(3,4)(5,6)(9,10)(12,13)(14,15,16,17,18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,22.2/rA:33ClClClClClClSON2N2N2C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHH/rB:;;;;;;;;;;s7;s8;s12;s12;s13s14;s13s15;s7s9s10;s9s11;s10s11;s8;s1s2s3s20;s4s5s6s19;s21;s14;s15;s16;s17;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882167 0.000000 2.926698 2.885592 0.000000 5.878863 6.933867 5.081149 0.000000 6.938182 7.815872 6.926925 2.882223 0.000000 5.087384 6.929653 5.854024 2.926732 2.885679 0.000000 6.258354 5.213114 6.257072 6.257181 5.215193 6.259228 0.000000 10.809994 10.763871 10.803756 7.588547 4.994453 7.595431 5.932767 0.000000 5.105810 5.217639 5.097897 3.718133 2.911724 3.719261 2.669018 5.822397 0.000000 3.719020 2.910346 3.717228 5.102798 5.218568 5.099943 2.669072 7.862658 2.399539 0.000000 3.125942 4.036597 3.116657 3.124967 4.036293 3.115700 4.462273 8.091784 2.399582 2.399537 0.000000 7.422788 6.812817 7.419458 6.106171 4.372487 6.110018 1.782044 4.150723 2.786796 4.019184 5.118148 0.000000 9.633590 9.449440 9.628083 6.865104 4.385771 6.871284 4.571798 1.360970 4.640358 6.561213 6.985526 2.789754 0.000000 8.250650 7.558432 7.806377 6.016684 4.375697 6.582340 2.757860 3.658341 3.347466 4.783308 5.643904 1.394789 2.415910 0.000000 7.808705 7.558935 8.245180 6.579685 4.375885 6.023114 2.758275 3.658557 3.348125 4.782800 5.642514 1.394846 2.416011 2.415857 0.000000 9.323501 8.863922 8.931128 6.412630 4.382299 6.947524 4.058232 2.386528 4.253116 6.027292 6.569219 2.416049 1.394828 1.394914 2.789769 0.000000 8.934761 8.864337 9.317152 6.943694 4.382545 6.420195 4.058462 2.386850 4.253643 6.026875 6.568046 2.416018 1.394956 2.789691 1.394882 2.416060 0.000000 4.756060 4.247041 4.751351 4.753679 4.248560 4.754114 1.786988 6.522537 1.340219 1.340152 2.675287 2.759313 5.224235 3.539899 3.540597 4.729761 4.730269 0.000000 4.343591 5.037362 4.333714 2.724147 2.799179 2.719859 3.890105 6.776969 1.342827 2.681108 1.342824 4.120736 5.712866 4.571355 4.570722 5.359607 5.359093 2.239250 0.000000 2.724104 2.799060 2.719863 4.341061 5.037608 4.334376 3.890142 8.487759 2.681151 1.342808 1.342806 4.982515 7.263707 5.640598 5.639348 6.766424 6.765386 2.239228 2.244304 0.000000 11.324416 11.319580 11.029090 7.399560 5.031622 7.829527 6.703754 1.426857 6.281238 8.428072 8.414754 4.965500 2.378223 4.152890 4.750326 2.783195 3.614669 7.107393 7.090555 8.933719 0.000000 1.810644 1.808479 1.809893 5.277854 6.402932 5.269967 5.079545 9.973382 4.171955 2.412828 2.413653 6.366076 8.737449 7.034782 7.033736 8.209530 8.208636 3.608474 3.613370 1.490805 10.414730 0.000000 5.281126 6.402450 5.267545 1.810636 1.808627 1.809854 5.080343 6.581690 2.413636 4.171943 2.412914 4.864709 5.751071 5.100351 5.101134 5.542377 5.543145 3.609022 1.490837 3.612908 6.704999 4.826539 0.000000 12.273543 12.524518 12.112255 8.089821 5.649403 8.324627 8.029975 2.394685 7.369003 9.626671 9.376586 6.279877 3.603853 5.592990 5.862367 4.249315 4.598157 8.311737 8.038262 10.025061 1.513798 11.506912 7.432189 0.000000 8.247291 7.299043 7.438200 5.985725 4.835719 6.965394 2.910954 4.527746 3.584393 4.694941 5.644074 2.165904 3.394200 1.087322 3.408054 2.144069 3.876877 3.612205 4.711798 5.549819 4.791734 6.854937 5.338715 6.267951 0.000000 7.434722 7.298230 8.237827 6.959325 4.830510 5.986792 2.912142 4.527653 3.581224 4.691665 5.637001 2.166170 3.394007 3.408128 1.087188 3.876823 2.143649 3.610794 4.705739 5.544055 5.697069 6.849860 5.334391 6.691978 4.318539 0.000000 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-14391.2419 -4214.7539 -1064.1806 127.9391 -290.3327 -84.6484 -34.7754 -9.0325 -34.2476 -3110.8322 -2483.7461 -848.9429 -31.2991 -8.1024 -81.7292 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 0 0 0 0 0 458.9415999999999 AuxInfo=1/0/N:24,21,16,17,14,15,13,12,19,20,18,23,22,4,5,6,1,2,3,11,9,10,8,7/E:(3,4)(5,6)(9,10)(12,13)(14,15,16,17,18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,22.2/rA:33ClClClClClClSON2N2N2C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHH/rB:;;;;;;;;;;s7;s8;s12;s12;s13s14;s13s15;s7s9s10;s9s11;s10s11;s8;s1s2s3s20;s4s5s6s19;s21;s14;s15;s16;s17;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015595 0.000000 3.036529 3.017235 0.000000 5.900789 7.002909 5.048097 0.000000 6.917314 7.888199 6.985211 3.019903 0.000000 4.919095 6.920884 5.767259 3.036411 3.013670 0.000000 6.373014 5.224111 6.319225 6.347568 5.342473 6.474696 0.000000 11.168366 10.986767 11.104364 8.046511 5.508096 8.314886 6.051269 0.000000 5.153439 5.270991 5.131835 3.742536 2.933732 3.841667 2.763580 6.120570 0.000000 3.807694 2.939101 3.778753 5.141015 5.264276 5.153064 2.688532 8.076174 2.425033 0.000000 3.122366 4.075625 3.137619 3.178010 4.072668 3.094652 4.531487 8.457374 2.416493 2.416605 0.000000 7.622893 6.911677 7.551396 6.269704 4.573424 6.476470 1.844181 4.208347 2.951203 4.116519 5.281379 0.000000 9.952816 9.626737 9.862644 7.229494 4.838503 7.519919 4.658732 1.396163 4.906461 6.734599 7.296214 2.815472 0.000000 8.523295 7.686546 7.998906 6.338800 4.820567 7.114445 2.814855 3.755708 3.634609 4.932356 5.924824 1.408728 2.445165 0.000000 8.000305 7.670803 8.378001 6.710343 4.465772 6.375315 2.831359 3.679123 3.453339 4.873344 5.777426 1.414775 2.446995 2.452980 0.000000 9.655552 9.034366 9.173929 6.831781 4.950983 7.614941 4.137202 2.492720 4.575298 6.212293 6.916128 2.443979 1.419440 1.412320 2.837295 0.000000 9.186699 9.012184 9.498957 7.172188 4.598361 6.919463 4.139470 2.378207 4.422721 6.156187 6.781027 2.437630 1.420213 2.827596 1.404959 2.461709 0.000000 4.864695 4.306484 4.828255 4.804217 4.292981 4.883428 1.805867 6.705979 1.366247 1.372765 2.726987 2.836207 5.371873 3.685114 3.594125 4.902499 4.824720 0.000000 4.360845 5.100639 4.365023 2.760854 2.812343 2.771488 3.988388 7.148112 1.355219 2.719097 1.362127 4.300038 6.037618 4.890215 4.700218 5.739543 5.569176 2.294631 0.000000 2.767135 2.813060 2.761419 4.398509 5.097750 4.345436 3.938414 8.794130 2.720032 1.353301 1.365039 5.125224 7.520869 5.864078 5.769780 7.042702 6.955041 2.297769 2.293611 0.000000 12.133522 11.836547 11.750654 8.506984 6.253037 9.205065 6.945465 1.480374 6.993700 8.947850 9.276033 5.137631 2.468562 4.315837 4.913795 2.904411 3.741603 7.594529 7.971862 9.641922 0.000000 1.862820 1.839726 1.865317 5.342176 6.489087 5.239197 5.169854 10.318206 4.253918 2.486726 2.457025 6.549791 9.030810 7.281965 7.216134 8.510718 8.445368 3.719511 3.689613 1.534347 11.154189 0.000000 5.273283 6.493697 5.293331 1.867119 1.841269 1.860574 5.248096 7.085616 2.485359 4.253502 2.457438 5.118846 6.199481 5.529554 5.293792 6.060641 5.837858 3.713665 1.534732 3.692271 7.834301 4.912894 0.000000 13.378064 13.242178 13.116761 9.587450 7.195873 10.127223 8.348608 2.412548 8.283848 10.328457 10.529931 6.515054 3.727964 5.803121 6.090663 4.399552 4.778613 8.962303 9.193903 10.976326 1.525519 12.502183 8.902451 0.000000 8.502193 7.396938 7.617702 6.330330 5.321243 7.476977 2.935463 4.658126 3.873646 4.827736 5.926190 2.175086 3.438100 1.094600 3.443937 2.174624 3.922183 3.751418 5.040603 5.761649 4.975481 7.081672 5.785090 6.497967 0.000000 7.550054 7.369555 8.310382 6.977765 4.742462 6.185474 2.964412 4.547625 3.569548 4.722085 5.664454 2.182401 3.439687 3.444035 1.094266 3.931555 2.170114 3.593315 4.711403 5.592327 5.875863 6.963124 5.381950 6.947718 4.347063 0.000000 10.420393 9.718059 9.674109 7.176900 5.528398 8.301496 4.981621 2.789112 5.349481 6.960578 7.586778 3.428615 2.196563 2.167328 3.930393 1.093206 3.460438 5.700773 6.428227 7.746726 2.602463 9.184631 6.657252 4.118820 2.489896 5.024630 0.000000 9.675382 9.718327 10.245221 7.755704 4.965151 7.160644 5.014031 2.558339 5.141555 6.904681 7.395426 3.439103 2.169114 3.921084 2.183069 3.442671 1.093741 5.611840 6.180909 7.637073 4.036601 9.111173 6.311120 4.761118 5.015681 2.520211 4.353961 0.000000 11.760453 11.538001 11.192400 7.731304 5.698803 8.702938 6.895190 2.121820 6.627329 8.662098 8.793097 5.147144 2.753477 4.198512 5.104074 2.850160 4.073542 7.334121 7.494350 9.248226 1.109054 10.747736 7.253120 2.189102 4.728958 6.106173 2.363641 4.502350 0.000000 12.436515 11.868563 11.929757 9.046402 6.957959 9.874861 6.874001 2.122011 7.305732 9.052110 9.627284 5.145187 2.751475 4.192300 5.102953 2.841859 4.074097 7.732213 8.378391 9.856658 1.109179 11.336915 8.411582 2.188974 4.721859 6.106090 2.351000 4.505731 1.803753 0.000000 14.165506 13.962214 13.717815 10.108545 7.911649 10.889955 9.111275 3.385512 9.039895 11.070613 11.244250 7.306018 4.598819 6.443222 7.021712 5.033215 5.762535 9.719733 9.920048 11.703429 2.168405 13.216677 9.594332 1.105070 7.006726 7.929890 4.532753 5.827816 2.534267 2.536432 0.000000 13.823590 13.621980 13.714605 10.386887 7.864051 10.718701 8.590722 2.666546 8.775022 10.725273 11.086771 6.768501 3.995775 6.178441 6.218255 4.817920 4.874781 9.358399 9.760680 11.454780 2.175989 12.978802 9.560256 1.103114 6.935719 6.997274 4.660507 4.714246 3.105870 2.532522 1.792052 0.000000 13.221262 13.335442 13.082205 9.272512 6.782623 9.656280 8.605598 2.663509 8.221342 10.398932 10.374646 6.767923 3.994796 6.181478 6.216191 4.821792 4.870986 9.032925 9.017474 10.937961 2.175642 12.469772 8.565203 1.103135 6.940002 6.993945 4.666959 4.706859 2.534290 3.105564 1.791774 1.789238 0.000000 0.2300404 0.0746010 0.0624475 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= 282 282 283 283 283 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 18145 NPrTT= 86429 LenC2= 13097 LenP2D= 37460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.74D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 282 282 282 282 282 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -3896.67205327505 -3895.58022159226 1.091831682787 -3891.62266405190 3.957557540360 -3896.23692961859 -4.614265566685 -3897.01652083017 -0.779591211586 -3897.00934363014 0.007177200034 -3897.03815914420 -0.028815514065 -3897.04044228607 -0.002283141869 -3897.04072804579 -0.000285759715 -3897.04081633071 -0.000088284926 -3897.04085294455 -0.000036613837 -3897.04087481862 -0.000021874066 -3897.04088008866 -0.000005270039 -3897.04140567014 -0.000525581486 -3897.04140889801 -0.000003227870 -3897.04140702675 0.000001871263 -3897.04140947018 -0.000002443427 -3897.04140953369 -0.000000063515 -3897.04140953653 -0.000000002842 -3897.04140953686 -0.000000000322 -3897.04140953707 -0.000000000219 -3897.04140953702 0.000000000050 -3897.04140954 22 3.886619520614e+03 -1.566313222338e+04 4.661083628306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318172 IEndB= 318172 NGot= 939524096 MDV= 939321475 LenX= 939321475 LenY= 939222438 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80249964e+00 -8.84007820e-02 4.47861684e-01 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 17 17 17 17 17 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004022935 -0.015000470 -0.023605065 -0.002800831 0.024484015 0.001153720 0.002704281 -0.016632521 0.022743851 0.013160474 -0.008793165 0.023422821 -0.023348497 0.010168376 -0.000893833 0.014485922 -0.007267391 -0.022797148 0.017458265 0.024352849 0.001571725 -0.012550426 -0.001856808 -0.031169181 -0.002330440 -0.015575601 -0.000539852 0.011151938 0.005755266 0.000658249 0.007251763 -0.010454917 -0.000186045 -0.004007157 -0.003430928 0.001406055 0.004285475 0.002936697 0.007587816 0.000685210 0.001641138 0.008789721 -0.001460048 0.002090184 -0.010020372 0.009323008 0.005149873 0.016780246 -0.002374900 0.002097215 -0.015634579 -0.026495017 0.026029679 -0.000279382 -0.013682428 -0.005047515 -0.000353450 0.009458977 0.012157243 0.000722939 -0.013378551 -0.017466784 0.016780816 0.021239467 0.004011683 0.000747998 -0.008931926 -0.019005684 -0.001215393 -0.005695607 0.001694922 -0.008566171 0.003780052 0.001607392 0.003679994 0.003746089 0.001345764 -0.003459142 -0.004306768 -0.002409963 0.002824457 -0.004002490 -0.002058736 -0.003448679 0.008675420 0.001758876 0.003479926 -0.001779994 0.003505117 0.008692771 -0.001673244 -0.003761328 0.005474981 -0.005968862 0.002001697 -0.001058829 0.003357908 -0.004026172 -0.003290964 0.031169181 0.011026282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3897.07043256553 -3897.07051942446 -0.000086858925 -3897.07051817758 0.000001246874 -3897.07085278645 -0.000334608866 -3897.07085409712 -0.000001310671 -3897.07085406734 0.000000029777 -3897.07085642862 -0.000002361278 -3897.07085651047 -0.000000081850 -3897.07085651223 -0.000000001758 -3897.07085651269 -0.000000000457 -3897.07085651269 -0.000000000008 -3897.07085651276 -0.000000000062 -3897.07085651 12 3.884929236653e+03 -1.547926647729e+04 4.570473254746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318172 IEndB= 318172 NGot= 939524096 MDV= 939321475 LenX= 939321475 LenY= 939222438 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74388 1.22395 0.97503 1.01097 1.09774 0.91076 1.79823 1.80076 1.78732 0.22771 0.22729 0.22880 0.86532 0.90024 0.72410 0.85890 0.88023 0.61603 0.74388 1.22395 0.97516 1.01035 1.10109 0.90153 1.80295 1.78053 1.80295 0.22688 0.22944 0.22702 0.93074 0.63670 0.92910 0.92399 0.47971 0.92484 0.74388 1.22395 0.97503 1.01099 1.09758 0.91119 1.80023 1.79819 1.78787 0.22750 0.22759 0.22876 0.89137 0.86637 0.73115 0.89810 0.83141 0.62934 0.74388 1.22395 0.97504 1.01097 1.09735 0.91187 1.80171 1.79745 1.78713 0.22720 0.22784 0.22885 0.91251 0.85461 0.72121 0.90044 0.84728 0.61494 0.74388 1.22395 0.97515 1.01037 1.10091 0.90212 1.78033 1.80342 1.80265 0.22948 0.22684 0.22707 0.63393 0.93682 0.92507 0.47950 0.93132 0.92022 0.74388 1.22395 0.97503 1.01094 1.09796 0.91044 1.79799 1.79991 1.78841 0.22759 0.22748 0.22868 0.86394 0.88784 0.73858 0.82538 0.88837 0.63823 0.74109 1.22726 0.97908 1.00574 1.09275 0.86751 1.78940 1.79622 1.80887 0.21147 0.21096 0.20887 0.59469 0.67446 0.83685 0.23133 0.52281 0.84639 1.13234 0.85933 0.94593 0.90835 1.04990 1.24042 1.13669 0.24509 0.41510 0.32841 1.15976 0.83020 0.89399 0.73036 1.14925 0.92858 0.85016 0.23305 -0.15749 0.26833 1.15977 0.83023 0.89474 0.73535 0.93400 1.14045 0.85022 -0.11830 0.23227 0.27008 1.15977 0.83020 0.89542 0.73504 1.03161 1.04132 0.85321 0.03529 0.06422 0.25799 1.17439 0.81403 0.73980 0.60749 0.81108 0.83760 0.93383 0.09025 0.16859 0.05281 1.17448 0.81404 0.77972 0.30384 0.77650 0.78931 0.95940 0.00098 0.14930 -0.10109 1.17442 0.81402 0.75595 0.53724 0.88353 0.78202 0.93693 0.00565 0.18159 0.12726 1.17442 0.81407 0.75859 0.51531 0.88899 0.78326 0.93053 0.01897 0.18077 0.10299 1.17431 0.81415 0.74801 0.52096 0.89562 0.82454 0.91816 0.08651 0.23303 0.12122 1.17435 0.81411 0.75151 0.54422 0.88961 0.80929 0.92766 0.08475 0.20865 0.14874 1.17446 0.81409 0.77877 0.52248 0.88440 0.88670 0.76426 0.16610 0.17504 0.23250 1.17442 0.81413 0.78227 0.26454 0.87619 0.89342 0.77015 0.15824 -0.22193 0.20328 1.17443 0.81414 0.78174 0.26552 0.89490 0.87369 0.76995 -0.22719 0.17836 0.20684 1.17443 0.81421 0.74836 0.61160 0.85814 0.94144 0.77908 0.07556 0.15342 0.09349 1.17478 0.81365 0.69453 1.16647 0.87012 0.76952 0.75996 0.17515 0.18476 0.17039 1.17479 0.81365 0.69452 1.17267 0.77127 0.86706 0.76021 0.18410 0.17634 0.17010 1.17421 0.81433 0.72522 0.69186 0.87633 0.92338 0.92116 0.14458 0.21230 0.19825 0.51354 0.23515 0.51346 0.23379 0.51531 0.23195 0.51034 0.23113 0.51435 0.27168 0.51452 0.27383 0.50714 0.28203 0.50820 0.25805 0.50808 0.25705 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 29 30 31 32 33 Cl Cl Cl Cl Cl Cl S O N N N C C C C C C C C C C C C C H H H H H H H H H 0.122739 0.149204 0.119482 0.115760 0.146981 0.125383 0.354258 -0.261559 0.113797 0.071187 0.095934 -0.229871 0.353508 -0.198617 -0.167898 -0.336507 -0.352890 -0.398817 0.285283 0.267624 -0.249735 -0.779324 -0.784690 -0.681634 0.251312 0.252747 0.252741 0.258529 0.213967 0.211655 0.210825 0.233751 0.234873 0.00000 -2.36119429e+00 1.44383208e-01 5.49226644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0016 0.3670 1.3960 6.1727 -178.1347 -196.4995 -177.8626 3.7348 -10.1816 -1.9734 6.0309 -12.3339 6.3030 3.7348 -10.1816 -1.9734 -681.7488 108.5149 14.5184 -161.1185 3.8088 59.0676 -159.3686 36.4549 8.1754 3.0834 -15673.2656 -4313.8808 -1170.4286 31.9215 -332.1900 -105.7066 -177.0650 40.8757 -175.6588 -3458.3317 -2803.1168 -895.7672 -90.2450 16.8360 -90.3238 0 -3897.0708565 5.072E-9 3.4E-5 4.4838489,-9.1699798,4.6861309,2.7767515,-7.5697544,-1.4671893 C01 [X(C13H9Cl6N3O1S1)] -2.3611943 0.1443832 0.5492266 @ 0.000001844 -0.000005406 -0.000003744 -0.000002016 -0.000014879 -0.000003903 0.000006450 -0.000006889 0.000012005 0.000000580 -0.000004899 0.000011205 0.000007851 -0.000001192 0.000002221 -0.000002339 -0.000000811 0.000003633 -0.000047285 -0.000013464 -0.000046173 0.000069229 0.000030772 -0.000025254 -0.000012954 0.000112016 -0.000001097 0.000050557 -0.000006582 -0.000016806 -0.000093032 0.000002158 -0.000018113 0.000087273 0.000058181 0.000060165 -0.000085168 -0.000015752 0.000015080 0.000007739 -0.000017589 -0.000036141 -0.000000704 -0.000009515 -0.000001641 -0.000029181 -0.000018137 -0.000026951 -0.000000342 -0.000002336 0.000007405 -0.000068697 -0.000107503 0.000036862 0.000111047 -0.000089713 -0.000012339 0.000027915 0.000059077 0.000028197 -0.000030372 0.000004565 0.000047355 -0.000021331 0.000028647 -0.000010774 -0.000013966 0.000023902 -0.000011341 0.000024785 -0.000019174 0.000007544 -0.000016290 -0.000001763 0.000010692 -0.000006140 -0.000000153 -0.000010271 0.000017082 0.000001909 0.000018060 0.000010980 0.000004614 -0.000007340 0.000013671 0.000001884 -0.000013732 0.000005556 -0.000002856 -0.000003732 -0.000005870 0.000012355 -0.000001798 0.000005701 0.000001806 -0.000012239 -0.000012573 -0.000003274 0.000002965 458.9415999999999 AuxInfo=1/0/N:24,21,16,17,14,15,13,12,19,20,18,23,22,4,5,6,1,2,3,11,9,10,8,7/E:(3,4)(5,6)(9,10)(12,13)(14,15,16,17,18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,22.2/rA:33ClClClClClClSON2N2N2C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHH/rB:;;;;;;;;;;s7;s8;s12;s12;s13s14;s13s15;s7s9s10;s9s11;s10s11;s8;s1s2s3s20;s4s5s6s19;s21;s14;s15;s16;s17;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000032423 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H9Cl6N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 458.9415999999999 0 1 AuxInfo=1/0/N:24,21,16,17,14,15,13,12,19,20,18,23,22,4,5,6,1,2,3,11,9,10,8,7/E:(3,4)(5,6)(9,10)(12,13)(14,15,16,17,18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,22.2/rA:33ClClClClClClSON2N2N2C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHH/rB:;;;;;;;;;;s7;s8;s12;s12;s13s14;s13s15;s7s9s10;s9s11;s10s11;s8;s1s2s3s20;s4s5s6s19;s21;s14;s15;s16;s17;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20455.inp" -scrdir="/scratch/" chk=000032423-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 000032423 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 35 35 35 35 35 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 3 3 3 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000169 0.000058 0.130288 0.029467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.381860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3126.7930753907 314 696 314 117 117 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 33 33 33 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 0 0 0 0 0 458.9415999999999 AuxInfo=1/0/N:24,21,16,17,14,15,13,12,19,20,18,23,22,4,5,6,1,2,3,11,9,10,8,7/E:(3,4)(5,6)(9,10)(12,13)(14,15,16,17,18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,22.2/rA:33ClClClClClClSON2N2N2C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHH/rB:;;;;;;;;;;s7;s8;s12;s12;s13s14;s13s15;s7s9s10;s9s11;s10s11;s8;s1s2s3s20;s4s5s6s19;s21;s14;s15;s16;s17;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015595 0.000000 3.036529 3.017235 0.000000 5.900789 7.002909 5.048097 0.000000 6.917314 7.888199 6.985211 3.019903 0.000000 4.919094 6.920884 5.767259 3.036411 3.013670 0.000000 6.373014 5.224111 6.319224 6.347568 5.342473 6.474696 0.000000 11.168366 10.986766 11.104363 8.046510 5.508095 8.314886 6.051269 0.000000 5.153439 5.270991 5.131834 3.742536 2.933732 3.841668 2.763580 6.120570 0.000000 3.807694 2.939101 3.778752 5.141014 5.264276 5.153064 2.688532 8.076173 2.425033 0.000000 3.122366 4.075625 3.137619 3.178011 4.072668 3.094652 4.531487 8.457374 2.416493 2.416605 0.000000 7.622893 6.911677 7.551396 6.269704 4.573424 6.476470 1.844182 4.208346 2.951203 4.116519 5.281380 0.000000 9.952816 9.626737 9.862644 7.229494 4.838503 7.519919 4.658733 1.396162 4.906461 6.734599 7.296214 2.815473 0.000000 8.523295 7.686546 7.998906 6.338800 4.820567 7.114445 2.814856 3.755707 3.634609 4.932356 5.924824 1.408728 2.445165 0.000000 8.000305 7.670802 8.378000 6.710343 4.465772 6.375315 2.831359 3.679123 3.453339 4.873344 5.777426 1.414775 2.446995 2.452980 0.000000 9.655552 9.034365 9.173929 6.831781 4.950983 7.614941 4.137202 2.492720 4.575298 6.212293 6.916129 2.443979 1.419440 1.412319 2.837295 0.000000 9.186700 9.012184 9.498957 7.172188 4.598362 6.919463 4.139471 2.378206 4.422722 6.156187 6.781028 2.437630 1.420213 2.827596 1.404960 2.461708 0.000000 4.864696 4.306484 4.828255 4.804217 4.292981 4.883429 1.805867 6.705979 1.366247 1.372765 2.726988 2.836207 5.371874 3.685114 3.594125 4.902498 4.824721 0.000000 4.360845 5.100638 4.365023 2.760854 2.812344 2.771487 3.988388 7.148111 1.355219 2.719097 1.362127 4.300038 6.037618 4.890215 4.700218 5.739543 5.569177 2.294631 0.000000 2.767134 2.813059 2.761419 4.398510 5.097750 4.345436 3.938414 8.794130 2.720033 1.353301 1.365039 5.125224 7.520870 5.864078 5.769780 7.042702 6.955042 2.297770 2.293612 0.000000 12.133522 11.836546 11.750654 8.506984 6.253037 9.205065 6.945466 1.480375 6.993700 8.947850 9.276034 5.137631 2.468561 4.315837 4.913795 2.904411 3.741603 7.594529 7.971863 9.641922 0.000000 1.862820 1.839725 1.865316 5.342176 6.489088 5.239197 5.169854 10.318206 4.253918 2.486726 2.457025 6.549791 9.030811 7.281965 7.216134 8.510718 8.445369 3.719511 3.689614 1.534348 11.154190 0.000000 5.273283 6.493698 5.293332 1.867120 1.841269 1.860574 5.248096 7.085616 2.485359 4.253503 2.457439 5.118846 6.199481 5.529554 5.293792 6.060641 5.837858 3.713666 1.534733 3.692271 7.834301 4.912895 0.000000 13.378064 13.242178 13.116761 9.587451 7.195873 10.127224 8.348609 2.412549 8.283849 10.328457 10.529932 6.515054 3.727963 5.803122 6.090663 4.399552 4.778613 8.962303 9.193903 10.976326 1.525519 12.502184 8.902452 0.000000 8.502193 7.396937 7.617701 6.330330 5.321243 7.476977 2.935463 4.658126 3.873646 4.827736 5.926191 2.175087 3.438100 1.094600 3.443937 2.174624 3.922183 3.751418 5.040604 5.761649 4.975481 7.081672 5.785090 6.497967 0.000000 7.550054 7.369554 8.310382 6.977766 4.742462 6.185474 2.964413 4.547625 3.569548 4.722085 5.664454 2.182401 3.439688 3.444036 1.094266 3.931555 2.170114 3.593315 4.711403 5.592327 5.875863 6.963124 5.381950 6.947719 4.347064 0.000000 10.420392 9.718059 9.674108 7.176899 5.528397 8.301495 4.981620 2.789111 5.349480 6.960577 7.586778 3.428615 2.196563 2.167327 3.930392 1.093206 3.460437 5.700772 6.428226 7.746726 2.602463 9.184630 6.657251 4.118820 2.489896 5.024630 0.000000 9.675382 9.718327 10.245220 7.755704 4.965151 7.160644 5.014031 2.558339 5.141555 6.904681 7.395426 3.439102 2.169114 3.921084 2.183069 3.442671 1.093740 5.611840 6.180909 7.637074 4.036601 9.111173 6.311120 4.761119 5.015681 2.520211 4.353960 0.000000 11.760454 11.538001 11.192401 7.731304 5.698803 8.702938 6.895190 2.121820 6.627330 8.662098 8.793098 5.147144 2.753477 4.198512 5.104074 2.850160 4.073542 7.334121 7.494350 9.248227 1.109053 10.747737 7.253121 2.189101 4.728958 6.106174 2.363641 4.502350 0.000000 12.436515 11.868562 11.929756 9.046401 6.957958 9.874861 6.874002 2.122011 7.305732 9.052110 9.627284 5.145187 2.751474 4.192300 5.102953 2.841859 4.074097 7.732212 8.378390 9.856658 1.109178 11.336915 8.411582 2.188974 4.721859 6.106090 2.351000 4.505731 1.803752 0.000000 14.165506 13.962214 13.717815 10.108545 7.911649 10.889956 9.111275 3.385513 9.039895 11.070613 11.244250 7.306018 4.598818 6.443222 7.021713 5.033215 5.762535 9.719733 9.920048 11.703429 2.168405 13.216678 9.594332 1.105069 7.006726 7.929890 4.532754 5.827816 2.534267 2.536432 0.000000 13.823591 13.621980 13.714605 10.386887 7.864051 10.718701 8.590722 2.666547 8.775022 10.725273 11.086771 6.768501 3.995775 6.178441 6.218255 4.817920 4.874780 9.358399 9.760680 11.454781 2.175989 12.978802 9.560256 1.103114 6.935719 6.997274 4.660507 4.714246 3.105869 2.532523 1.792052 0.000000 13.221263 13.335442 13.082204 9.272512 6.782623 9.656280 8.605599 2.663509 8.221342 10.398932 10.374646 6.767923 3.994796 6.181478 6.216192 4.821792 4.870986 9.032925 9.017474 10.937962 2.175643 12.469772 8.565203 1.103136 6.940003 6.993945 4.666959 4.706859 2.534289 3.105564 1.791774 1.789238 0.000000 C13H9Cl6N3OS 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 0 0 0 0 0 458.9415999999999 AuxInfo=1/0/N:24,21,16,17,14,15,13,12,19,20,18,23,22,4,5,6,1,2,3,11,9,10,8,7/E:(3,4)(5,6)(9,10)(12,13)(14,15,16,17,18,19)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,22.2/rA:33ClClClClClClSON2N2N2C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHH/rB:;;;;;;;;;;s7;s8;s12;s12;s13s14;s13s15;s7s9s10;s9s11;s10s11;s8;s1s2s3s20;s4s5s6s19;s21;s14;s15;s16;s17;s21;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2300404 0.0746010 0.0624475 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= 18145 NPrTT= 86429 LenC2= 13097 LenP2D= 37460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.74D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 282 282 282 282 282 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -3896.69964402686 -3895.65219487326 1.047449153599 -3895.08301624848 0.569178624780 -3896.62851380336 -1.545497554871 -3896.97019245045 -0.341678647097 -3897.05652810459 -0.086335654136 -3897.06667359669 -0.010145492102 -3897.06946805127 -0.002794454575 -3897.07019084514 -0.000722793878 -3897.07039623269 -0.000205387547 -3897.07051804576 -0.000121813072 -3897.07053760350 -0.000019557734 -3897.07054351336 -0.000005909861 -3897.07080051556 -0.000257002202 -3897.07080374217 -0.000003226607 -3897.07080150099 0.000002241174 -3897.07080428122 -0.000002780226 -3897.07080436297 -0.000000081756 -3897.07080436530 -0.000000002329 -3897.07080436543 -0.000000000125 -3897.07080436565 -0.000000000222 -3897.07080436567 -0.000000000015 -3897.07080437 22 3.884929431202e+03 -1.547926674642e+04 4.570473435456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318676 IEndB= 318676 NGot= 939524096 MDV= 939320971 LenX= 939320971 LenY= 939221934 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 6.34D+02 1.00D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 2.75D+02 2.54D+00. 99 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 2.51D+00 1.82D-01. 99 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 6.43D-03 7.44D-03. 89 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 5.22D-06 2.31D-04. 37 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 1.32D-09 3.77D-06. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 4.95D-13 8.31D-08. 2 vectors produced by pass 7 Test12= 2.30D-14 1.00D-09 XBig12= 5.82D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 527 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.634 3.470 220.965 4.011 -0.821 192.238 568.984 -8.793 448.156 1.232 -5.933 404.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3956.400S 2017-04-30T23:16:15.000+02:00 -100.73210 -100.73158 -100.73128 -100.73090 -100.73029 -100.73028 -88.13580 -18.80689 -14.06138 -14.06059 -14.05801 -10.09507 -10.09416 -10.04476 -10.04457 -10.04448 -9.98586 -9.97078 -9.95473 -9.93471 -9.93254 -9.92773 -9.92328 -9.90457 -9.21077 -9.21010 -9.20983 -9.20960 -9.20883 -9.20880 -7.73700 -7.03780 -7.03696 -7.03676 -7.03664 -7.03575 -7.03570 -7.02241 -7.02184 -7.02183 -7.02156 -7.02144 -7.02120 -7.02107 -7.02067 -7.02056 -7.02054 -7.02011 -7.02010 -5.76008 -5.75413 -5.74735 -1.00211 -0.98377 -0.90087 -0.89149 -0.85847 -0.85420 -0.80584 -0.77326 -0.77226 -0.77176 -0.77060 -0.75409 -0.71835 -0.70135 -0.69667 -0.68094 -0.65250 -0.60137 -0.58986 -0.56621 -0.56227 -0.55903 -0.54123 -0.50273 -0.48980 -0.47111 -0.45574 -0.44970 -0.44447 -0.44389 -0.44307 -0.42838 -0.42277 -0.42113 -0.41814 -0.39970 -0.39524 -0.36880 -0.36776 -0.35806 -0.35332 -0.35093 -0.34124 -0.33771 -0.33513 -0.32381 -0.31209 -0.31080 -0.30814 -0.30697 -0.30205 -0.29702 -0.29549 -0.29328 -0.28947 -0.28556 -0.28435 -0.28303 -0.27237 -0.27100 -0.25307 -0.25025 -0.24968 -0.24675 -0.21367 -0.13999 -0.13134 -0.09792 -0.09649 -0.06338 -0.05893 -0.05423 -0.05192 -0.04774 -0.02199 -0.00914 0.01541 0.03627 0.03990 0.07331 0.08265 0.08465 0.10262 0.11066 0.12281 0.12522 0.13382 0.13922 0.14568 0.15035 0.15634 0.16031 0.16965 0.17269 0.17482 0.18001 0.19547 0.21203 0.21661 0.22085 0.23909 0.25279 0.25839 0.26966 0.27249 0.27584 0.27928 0.28091 0.29026 0.29335 0.30191 0.30290 0.31098 0.31729 0.32186 0.32918 0.33261 0.33866 0.34986 0.35227 0.35597 0.36068 0.36620 0.37792 0.38474 0.38826 0.39401 0.40271 0.41624 0.42446 0.42578 0.42895 0.43470 0.43986 0.44381 0.45031 0.47187 0.49064 0.49377 0.50956 0.51938 0.52981 0.54139 0.55198 0.55511 0.56104 0.56383 0.57542 0.58028 0.59541 0.60298 0.60798 0.61536 0.62858 0.64047 0.64320 0.65654 0.65967 0.66805 0.67213 0.68333 0.68581 0.69803 0.70288 0.72699 0.72807 0.73096 0.74498 0.75021 0.75157 0.76462 0.77496 0.78092 0.79438 0.79919 0.81157 0.82687 0.83755 0.85555 0.86130 0.90076 0.90598 0.91724 0.92885 0.93131 0.94636 0.95683 0.98613 0.99574 1.00762 1.01349 1.02718 1.03159 1.04377 1.05796 1.06711 1.08093 1.08936 1.10598 1.11439 1.14049 1.17047 1.26067 1.27454 1.30059 1.31703 1.42208 1.43269 1.47426 1.78039 5.10242 5.12376 5.19044 5.84020 5.84514 5.84639 5.84708 5.86523 5.87089 5.87650 5.87789 5.88126 5.88199 5.88849 5.88944 5.89117 5.89261 5.89509 5.89663 5.90064 5.90341 7.49131 8.57489 8.63884 8.66560 8.69371 8.72229 8.74705 22.27254 22.35860 22.39269 22.40610 22.48444 22.49525 22.50289 22.51591 22.55056 22.60831 22.61469 22.67200 22.75754 31.42595 31.49826 31.51191 41.54983 191.76380 217.44791 217.52239 217.54310 217.57120 217.60602 217.63558 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 29 30 31 32 33 Cl Cl Cl Cl Cl Cl S O N N N C C C C C C C C C C C C C H H H H H H H H H 0.122734 0.149194 0.119469 0.115787 0.146946 0.125390 0.354217 -0.261568 0.113828 0.071185 0.096051 -0.229839 0.353434 -0.198599 -0.168002 -0.336448 -0.352846 -0.398812 0.285154 0.267668 -0.249728 -0.779310 -0.784707 -0.681581 0.251316 0.252789 0.252745 0.258520 0.213958 0.211657 0.210808 0.233740 0.234851 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 21 22 23 24 Cl Cl Cl Cl Cl Cl S O N N N C C C C C C C C C C C C C 0.122734 0.149194 0.119469 0.115787 0.146946 0.125390 0.354217 -0.261568 0.113828 0.071185 0.096051 -0.229839 0.353434 0.052716 0.084787 -0.083703 -0.094326 -0.398812 0.285154 0.267668 0.175887 -0.779310 -0.784707 -0.002182 0.00000 2.35234870e+00 -3.22605459e-01 5.09063324e-01 3.52633590e+02 3.46958314e+00 2.20964675e+02 4.01114645e+00 -8.21369144e-01 1.92237607e+02 -5.3429 -4.7868 -3.1372 -1.5304 -0.0007 -0.0004 0.0014 8.3779 13.3317 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.5470 7.4419 13.1061 15.6658 21.1369 54.0494 58.6419 78.0377 95.7762 101.2712 116.7086 121.9732 144.7213 151.4953 153.6518 178.6214 204.1242 211.3560 223.9745 245.3846 250.3628 264.7167 273.3376 276.7438 295.5233 304.4529 308.7366 350.3220 375.7551 388.4222 405.3469 413.7316 435.1479 461.7510 491.8103 531.9590 605.0497 621.1897 622.7822 638.4586 654.7824 692.2416 713.2217 715.0270 766.5441 769.0746 772.4943 774.0137 806.3538 830.2577 836.2138 843.6513 898.6937 900.5690 904.2573 944.2932 964.8233 989.8908 991.1750 1033.1451 1074.5000 1111.1526 1118.0686 1135.0323 1165.6982 1175.5622 1214.4950 1229.5642 1262.6475 1282.3772 1291.7185 1324.8306 1361.5210 1373.2991 1401.2550 1412.6823 1421.2363 1451.3113 1461.7734 1471.7510 1480.0423 1490.3423 1577.1031 1604.9194 2960.0577 2998.9385 3020.4036 3096.2487 3108.6104 3149.8187 3153.0912 3172.1797 3176.8749 28.6650 17.4312 4.7145 7.5687 4.9979 4.9448 17.6286 24.8585 9.8238 19.7368 1.8351 4.9098 7.0712 8.2878 20.9552 32.7167 19.7522 16.3497 23.6763 1.2174 23.4029 5.8860 10.7691 19.4686 12.9842 21.4069 9.3127 8.0478 26.8385 8.3946 6.7596 2.9689 11.7038 7.3676 5.2979 3.6520 13.5013 6.7381 13.0095 6.7533 12.6191 12.5594 3.6517 11.9169 12.2653 12.1365 8.7308 5.5417 1.2652 1.1778 1.4774 12.4175 11.0950 3.7573 11.3130 1.3481 1.3570 4.1454 11.1410 2.7381 2.6792 1.5058 1.8384 1.4366 12.6737 1.2366 10.0929 3.4878 1.1422 12.1865 1.2671 11.9719 1.8200 2.3618 1.2717 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