Gaussian 09 GINC-KIMIK2073 CBGUSER 000047685 EM64L-G09RevD.01 14-May-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 532.8036086 0 1 AuxInfo=1/0/N:21,22,25,26,23,24,1,2,3,4,12,13,14,15,8,9,10,11,20,19,18,16,17,6,7,5/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(20,21)(22,23)(24,25)/CRV:19.2,20.2,21.2,24.4,25.4,26.4/rA:32ClClClClP4P4P4FFFFFFFFOON2N2N2CCCCCCHHHHHH/rB:;;;;s1s2;s3s4;;;;;;;;;s5;s5;s5s7;s5s6;s6s7;s16;s17;s8s9s21;s10s11s22;s12s13s23;s14s15s24;s21;s21;s22;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6408.inp" -scrdir="/scratch/" chk=000047685.chk nprocshared=4 mem=3GB #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 000047685 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 35 35 35 35 31 31 31 19 19 19 19 19 19 19 19 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 30.9737634 30.9737634 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 5 6 6 7 7 8 9 10 11 12 13 14 15 16 17 21 21 21 22 22 22 23 24 25 26 6 6 7 7 16 17 18 19 19 20 18 20 23 23 24 24 25 25 26 26 21 22 23 27 28 24 29 30 25 26 31 32 2.0072 2.0095 2.0073 2.0096 1.6165 1.6174 1.6 1.6001 1.605 1.6042 1.6051 1.604 1.357 1.3572 1.3569 1.3572 1.3569 1.3548 1.3569 1.3548 1.4163 1.4163 1.516 1.0942 1.0942 1.516 1.0945 1.0944 1.5099 1.51 1.0935 1.0935 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 A57 A58 A59 16 16 16 17 17 18 1 1 1 2 2 19 3 3 3 4 4 18 5 5 5 5 6 16 16 16 23 23 27 17 17 17 24 24 29 8 8 8 9 9 21 10 10 10 11 11 22 12 12 12 13 13 23 14 14 14 15 15 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 16 17 18 19 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 25 25 25 25 25 25 26 26 26 26 26 26 17 18 19 18 19 19 2 19 20 19 20 20 4 18 20 18 20 20 21 22 7 6 7 23 27 28 27 28 28 24 29 30 29 30 30 9 21 25 21 25 25 11 22 26 22 26 26 13 23 31 23 31 31 15 24 32 24 32 32 102.517 111.0553 110.724 109.6409 109.92 112.5247 101.9317 111.5873 111.8541 109.6048 109.5995 111.8039 101.9252 111.5828 111.8384 109.6136 109.6054 111.815 117.1496 117.1507 115.3229 115.323 116.982 108.739 109.0398 109.1698 110.0216 110.4875 109.3564 108.7361 108.7492 109.0136 110.5082 110.341 109.4558 106.9691 109.4665 108.9432 109.374 108.9856 112.9254 106.9762 109.4682 108.9422 109.3751 108.9836 112.9194 106.7872 109.2513 108.3108 110.1714 109.4032 112.7246 106.7996 109.2473 108.3021 110.1711 109.4031 112.7258 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 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 17 18 19 16 18 19 16 17 19 16 17 18 1 2 20 1 2 19 3 4 20 3 4 18 5 5 5 5 5 5 16 16 16 27 27 27 28 28 28 17 17 17 29 29 29 30 30 30 8 8 8 9 9 9 21 21 21 10 10 10 11 11 11 22 22 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 21 21 21 22 22 22 7 7 7 6 6 6 5 5 5 7 7 7 5 5 5 6 6 6 23 27 28 24 29 30 8 9 25 8 9 25 8 9 25 10 11 26 10 11 26 10 11 26 12 13 31 12 13 31 12 13 31 14 15 32 14 15 32 14 15 32 -57.0337 59.9931 -174.2365 178.0362 60.0031 -64.1886 76.2615 -171.1585 -48.4994 -76.4303 171.0142 48.5121 79.6107 -168.2443 -46.5079 -80.4224 167.2896 45.5502 -79.6102 168.25 46.4926 80.4198 -167.3051 -45.5431 -179.9982 60.0325 -59.3858 -179.9999 59.6151 -59.6605 59.6539 -57.2455 -178.7899 179.0117 62.1123 -59.4321 -60.1422 -177.0416 61.414 59.6569 -57.2526 -178.7911 178.9482 62.0387 -59.4998 -59.8577 -176.7672 61.6943 -58.7073 -175.7216 61.7605 57.6778 -59.3364 178.1456 179.4414 62.4271 -60.0908 -58.7038 -175.7306 61.751 57.6881 -59.3387 178.1429 179.4475 62.4207 -60.0977 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-06 167 192 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 32 32 32 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= 19306 NPrTT= 93222 LenC2= 13940 LenP2D= 39064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 2.48D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00220 0.00260 0.00302 0.00451 0.00511 0.00638 0.00998 0.01597 0.03024 0.03843 0.05400 0.05543 0.05770 0.05829 0.06008 0.06054 0.06159 0.06201 0.07280 0.07361 0.07877 0.07955 0.08134 0.08315 0.09082 0.11135 0.11427 0.11892 0.12476 0.13127 0.13448 0.13636 0.14130 0.14507 0.14945 0.16049 0.16169 0.16384 0.17163 0.19077 0.19390 0.20404 0.20977 0.21158 0.21370 0.21825 0.22586 0.23216 0.23523 0.23958 0.24216 0.24645 0.24676 0.25187 0.25384 0.25482 0.26680 0.28557 0.30989 0.31373 0.31706 0.32156 0.32905 0.33435 0.34241 0.34316 0.34371 0.34467 0.34527 0.34725 0.37587 0.38950 0.40079 0.44713 0.45095 0.46837 0.47556 0.48501 0.49645 0.50875 0.51749 0.52761 0.53512 0.53552 0.53633 0.53783 0.54015 0.55532 0.55648 RFO step: Lambda=-1.11606766D-07. 1 2 3 0.00219676 0.00000276 0.00000000 0.00000196 0.00000072 0.00000072 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 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 A57 A58 A59 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 4.17494 4.21482 4.17953 4.23142 3.23381 3.25812 3.23219 3.22352 3.19539 3.24796 3.19827 3.22650 2.70821 2.68354 2.72807 2.68062 2.66680 2.71057 2.66610 2.70562 2.78381 2.77275 2.90063 2.07957 2.08287 2.89625 2.08129 2.09198 2.92982 2.93032 2.08512 2.08616 1.73758 2.06890 1.81207 1.82715 1.94143 2.05232 1.74174 1.92560 1.83804 1.88471 1.93002 2.10841 1.74177 1.96259 1.85419 1.83045 1.95039 2.09369 2.15421 2.10939 2.10612 2.09300 2.05386 1.93389 1.83139 1.93463 1.90646 1.93386 1.92092 1.88566 1.88786 1.93154 1.90615 1.91801 1.93362 1.86115 1.92312 1.86086 1.92465 1.92419 1.96599 1.84985 1.92230 1.85128 1.92840 1.92644 1.97966 1.88303 1.92993 1.90570 1.88715 1.89660 1.95953 1.88691 1.92678 1.90429 1.88706 1.89761 1.95955 -0.51950 1.44568 -2.52340 2.47218 0.32502 -1.90881 1.87661 -2.49108 -0.32656 -2.08850 2.34109 0.23513 2.20312 -2.19301 0.05147 -2.44411 1.97279 -0.25141 -2.07120 2.33625 0.12738 2.40940 -1.99097 0.16101 -1.70323 2.52440 0.45136 -2.17840 2.04339 -0.07780 0.85374 -1.19617 2.92924 2.86290 0.81300 -1.34478 -1.30129 2.93199 0.77421 0.88487 -1.15295 2.95658 2.93451 0.89669 -1.27696 -1.22418 3.02118 0.84753 -1.31561 2.90960 0.81750 0.69808 -1.35990 2.83119 2.85612 0.79813 -1.29396 -1.32602 2.89633 0.80302 0.67027 -1.39056 2.79932 2.84499 0.78415 -1.30915 -0.00008 0.00007 -0.00003 -0.00002 -0.00004 0.00011 0.00004 0.00006 0.00005 -0.00003 -0.00006 0.00005 -0.00001 -0.00003 0.00004 -0.00005 -0.00002 0.00004 -0.00003 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 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0.00311 -0.00041 -0.00039 -0.00043 -0.00021 -0.00019 -0.00023 -0.00052 -0.00050 -0.00054 0.00051 0.00050 0.00031 0.00031 0.00031 0.00012 0.00035 0.00035 0.00016 -0.00013 -0.00011 -0.00002 -0.00011 -0.00009 0.00001 -0.00011 -0.00009 0.00001 0.00026 0.00026 0.00035 0.00021 0.00020 0.00029 0.00044 0.00043 0.00052 4.17429 4.21538 4.17972 4.23108 3.23359 3.25886 3.23243 3.22354 3.19563 3.24769 3.19829 3.22648 2.70827 2.68342 2.72824 2.68045 2.66670 2.71072 2.66597 2.70568 2.78350 2.77291 2.90070 2.07959 2.08290 2.89628 2.08128 2.09196 2.92981 2.93030 2.08510 2.08617 1.73766 2.06902 1.81179 1.82698 1.94165 2.05238 1.74170 1.92481 1.83851 1.88523 1.92975 2.10847 1.74171 1.96288 1.85430 1.83051 1.95021 2.09349 2.15449 2.10908 2.10598 2.09272 2.05393 1.93373 1.83166 1.93483 1.90639 1.93379 1.92073 1.88593 1.88755 1.93160 1.90619 1.91787 1.93371 1.86116 1.92310 1.86085 1.92462 1.92424 1.96600 1.84984 1.92221 1.85114 1.92852 1.92648 1.97971 1.88302 1.92996 1.90576 1.88711 1.89654 1.95954 1.88693 1.92678 1.90440 1.88704 1.89759 1.95947 -0.52003 1.44505 -2.52410 2.47079 0.32352 -1.91041 1.87460 -2.49305 -0.32834 -2.09024 2.33932 0.23336 2.20662 -2.18967 0.05500 -2.44524 1.97158 -0.25316 -2.06792 2.33945 0.13092 2.40796 -1.99251 0.15921 -1.70485 2.52278 0.44968 -2.17532 2.04645 -0.07469 0.85333 -1.19656 2.92881 2.86270 0.81281 -1.34501 -1.30181 2.93149 0.77367 0.88538 -1.15245 2.95690 2.93483 0.89700 -1.27684 -1.22383 3.02153 0.84769 -1.31573 2.90949 0.81749 0.69798 -1.35999 2.83120 2.85601 0.79804 -1.29396 -1.32576 2.89659 0.80337 0.67048 -1.39036 2.79961 2.84542 0.78459 -1.30863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000020 0.008580 0.002197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.060051e-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 1 2 3 4 5 5 5 5 6 6 7 7 8 9 10 11 12 13 14 15 16 17 21 21 21 22 22 22 23 24 25 26 6 6 7 7 16 17 18 19 19 20 18 20 23 23 24 24 25 25 26 26 21 22 23 27 28 24 29 30 25 26 31 32 2.2093 2.2304 2.2117 2.2392 1.7113 1.7241 1.7104 1.7058 1.6909 1.7187 1.6924 1.7074 1.4331 1.4201 1.4436 1.4185 1.4112 1.4344 1.4108 1.4318 1.4731 1.4673 1.5349 1.1005 1.1022 1.5326 1.1014 1.107 1.5504 1.5507 1.1034 1.104 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 A57 A58 A59 16 16 16 17 17 18 1 1 1 2 2 19 3 3 3 4 4 18 5 5 5 5 6 16 16 16 23 23 27 17 17 17 24 24 29 8 8 8 9 9 21 10 10 10 11 11 22 12 12 12 13 13 23 14 14 14 15 15 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 16 17 18 19 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 25 25 25 25 25 25 26 26 26 26 26 26 17 18 19 18 19 19 2 19 20 19 20 20 4 18 20 18 20 20 21 22 7 6 7 23 27 28 27 28 28 24 29 30 29 30 30 9 21 25 21 25 25 11 22 26 22 26 26 13 23 31 23 31 31 15 24 32 24 32 32 99.5561 118.5391 103.8237 104.688 111.236 117.589 99.7944 110.3289 105.3117 107.986 110.5822 120.803 99.7959 112.4483 106.2375 104.8772 111.7493 119.9594 123.4274 120.8589 120.6717 119.92 117.6772 110.8037 104.931 110.8459 109.2319 110.8019 110.0604 108.0402 108.1667 110.6691 109.2144 109.894 110.7885 106.636 110.1867 106.6195 110.2744 110.2482 112.6429 105.9883 110.1398 106.0703 110.4891 110.3766 113.4261 107.8897 110.5768 109.1885 108.1258 108.667 112.2728 108.1121 110.3963 109.1078 108.1208 108.7248 112.2741 -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 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 17 18 19 16 18 19 16 17 19 16 17 18 1 2 20 1 2 19 3 4 20 3 4 18 5 5 5 5 5 5 16 16 16 27 27 27 28 28 28 17 17 17 29 29 29 30 30 30 8 8 8 9 9 9 21 21 21 10 10 10 11 11 11 22 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 21 21 21 22 22 22 7 7 7 6 6 6 5 5 5 7 7 7 5 5 5 6 6 6 23 27 28 24 29 30 8 9 25 8 9 25 8 9 25 10 11 26 10 11 26 10 11 26 12 13 31 12 13 31 12 13 31 14 15 32 14 15 32 14 15 -29.7652 82.8315 -144.58 141.6454 18.6224 -109.3666 107.5218 -142.7286 -18.7104 -119.6624 134.1348 13.4719 126.2296 -125.6503 2.9489 -140.037 113.0325 -14.4046 -118.6712 133.8574 7.2981 138.0486 -114.0743 9.2251 -97.5879 144.6377 25.8608 -124.8132 117.0777 -4.4578 48.9157 -68.5353 167.8332 164.0323 46.5813 -77.0502 -74.5583 167.9907 44.3592 50.6993 -66.0592 169.3997 168.1352 51.3767 -73.1644 -70.1406 173.1009 48.5598 -75.3786 166.7075 46.8394 39.9973 -77.9165 162.2153 163.6434 45.7296 -74.1386 -75.9756 165.9473 46.0098 38.4038 -79.6733 160.3891 163.0057 44.9286 -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 0 532.8036086 AuxInfo=1/0/N:21,22,25,26,23,24,1,2,3,4,12,13,14,15,8,9,10,11,20,19,18,16,17,6,7,5/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(20,21)(22,23)(24,25)/CRV:19.2,20.2,21.2,24.4,25.4,26.4/rA:32ClClClClP4P4P4FFFFFFFFOON2N2N2CCCCCCHHHHHH/rB:;;;;s1s2;s3s4;;;;;;;;;s5;s5;s5s7;s5s6;s6s7;s16;s17;s8s9s21;s10s11s22;s12s13s23;s14s15s24;s21;s21;s22;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120041 0.000000 3.684745 5.582045 0.000000 5.582539 5.815132 3.120057 0.000000 3.710797 4.451931 3.710711 4.452108 0.000000 2.007195 2.009487 3.755822 4.466016 2.708023 0.000000 3.756175 4.465713 2.007260 2.009626 2.707967 2.735213 0.000000 4.445541 7.192528 3.658872 6.455359 4.273722 5.350748 4.888673 0.000000 5.071021 7.428739 5.323518 7.702495 4.255009 5.777143 5.943415 2.181377 0.000000 7.905156 8.026793 7.361194 7.164203 4.274635 6.751161 6.277927 7.083765 6.201287 0.000000 7.370525 7.170616 7.879977 7.980045 4.255921 6.274685 6.718444 7.352352 6.086284 2.181405 0.000000 7.034395 9.679665 6.093708 8.614279 6.219742 7.851349 7.244132 2.707349 2.698945 7.614866 8.096831 0.000000 7.295868 9.418020 6.275450 8.175799 5.364708 7.579705 6.868199 3.516299 2.729305 5.677807 6.373411 2.176803 0.000000 9.614227 8.941103 9.594351 8.907492 6.220715 8.192349 8.174892 9.575924 8.511735 2.707367 2.699072 10.176195 8.224524 0.000000 8.357774 7.148617 8.806965 7.954510 5.365437 6.744814 7.156402 9.290396 8.411590 3.516352 2.729403 10.434530 8.751673 2.177005 0.000000 3.465713 5.246850 3.471293 5.252838 1.616478 3.396036 3.400332 2.752004 2.728004 4.969915 4.962530 4.723004 4.188338 7.202576 6.634930 0.000000 5.156188 5.544727 5.153011 5.540269 1.617353 4.102104 4.099082 5.110661 4.500387 2.752055 2.728086 6.465452 5.111572 4.723145 4.188394 2.522314 0.000000 4.333842 4.924798 2.995946 2.963182 1.599973 3.139339 1.605092 4.712001 5.266998 4.677217 5.241011 6.711915 5.898944 6.678442 5.871689 2.651656 2.629702 0.000000 2.995920 2.962858 4.333626 4.924952 1.600098 1.605032 3.139202 5.177694 5.084075 5.279702 4.675311 7.346523 6.693418 6.699153 5.376667 2.646485 2.634310 2.661144 0.000000 2.999937 2.962143 2.999557 2.962208 3.109648 1.604225 1.604018 5.652929 6.510620 6.982598 6.961848 8.189682 7.910470 8.531381 7.154400 3.947659 4.565648 2.657572 2.657520 0.000000 4.717088 6.625454 3.808334 5.627704 2.589998 4.720650 4.066183 2.347472 2.346318 4.747559 5.208956 3.695771 2.918092 7.271450 7.112450 1.416251 2.957159 3.160263 3.947621 5.002125 0.000000 6.053321 5.736486 6.021048 5.682881 2.590791 4.618927 4.587415 6.476500 5.905039 2.347516 2.346360 7.811731 6.318370 3.695891 2.918096 3.858277 1.416268 3.131777 3.176431 4.924140 4.296160 0.000000 5.033103 7.439767 4.358176 6.734063 3.903079 5.587735 5.149600 1.356976 1.357204 5.997786 6.311289 2.339219 2.350718 8.514221 8.442499 2.383983 4.324720 4.535229 5.014740 5.991808 1.515962 5.711896 0.000000 7.368743 7.075665 7.344349 7.035698 3.903975 6.054138 6.031978 7.323573 6.409375 1.356926 1.357164 8.209094 6.441144 2.339329 2.350845 4.875056 2.384012 4.503796 4.532588 6.437170 5.041770 1.516033 6.346343 0.000000 6.498860 8.900377 5.296319 7.538678 5.108809 7.006404 6.209767 2.334819 2.335613 6.369640 7.010278 1.356908 1.354772 8.985473 9.242768 3.743104 5.275063 5.521526 6.382279 7.254743 2.522122 6.579334 1.509880 6.994884 0.000000 8.481779 7.708237 8.451632 7.655995 5.109723 6.956017 6.928592 8.773033 7.916120 2.334900 2.335687 9.689345 7.873751 1.356948 1.354765 6.265395 3.743236 5.489138 5.522679 7.228246 6.485094 2.522228 7.830899 1.510043 8.454628 0.000000 5.512467 7.095889 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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AuxInfo=1/0/N:21,22,25,26,23,24,3,1,2,12,13,14,15,8,9,10,11,20,18,19,16,17,7,6,5;4/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15,16,17)(21,22);/CRV:18.2,19.2,20.2,24.4,25.4;/rA:32ClClClCl0P4P4PFFFFFFFFOON2N2N2CCCCCCHHHHHH/rB:;;;;s1s2;s3;;;;;;;;;s5;s5;s5s7;s5s6;s6s7;s16;s17;s8s9s21;s10s11s22;s12s13s23;s14s15s24;s21;s21;s22;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.395884 0.000000 5.623061 6.369738 0.000000 6.382611 5.174533 3.404522 0.000000 4.587988 4.558308 4.566495 4.595436 0.000000 2.209283 2.230386 4.625361 4.511104 2.940487 0.000000 4.620187 4.469847 2.211714 2.239173 2.956892 2.931798 0.000000 7.073167 7.749705 4.532351 5.800341 3.355237 5.849331 4.382336 0.000000 7.101003 8.606616 5.702840 7.644568 4.396142 6.530515 5.813581 2.288166 0.000000 8.318647 7.779319 6.417238 5.965235 3.735803 6.555246 5.361111 3.071742 4.843805 0.000000 8.896232 7.788882 8.166843 7.082781 4.543365 7.093198 6.650567 5.109535 6.481901 2.285692 0.000000 9.552625 10.519159 7.144832 8.644263 5.994905 8.603778 7.326495 2.957811 2.695239 4.485317 6.264261 0.000000 9.135857 9.954148 8.072700 9.134456 5.517103 8.234141 7.676945 3.630319 3.010580 4.189135 5.214956 2.300553 0.000000 10.698679 9.374236 8.611757 7.192309 6.219778 8.699174 7.418677 5.891806 7.726868 2.957569 2.682083 6.786353 6.497571 0.000000 9.575235 7.682639 7.959971 5.799861 5.535739 7.434322 6.378927 6.328014 8.300436 3.630031 3.028305 8.051492 7.690006 2.301372 0.000000 4.991759 5.857009 5.143309 6.032430 1.711258 4.008734 4.147016 2.790578 2.971861 3.971575 4.954510 4.910329 4.247395 6.800420 6.635492 0.000000 6.022198 5.287876 5.939433 5.264878 1.724125 4.252431 4.222560 3.833782 5.088218 2.749311 2.894053 6.053922 5.221105 4.859229 4.235268 2.623095 0.000000 5.196159 4.950150 3.258030 3.134369 1.710402 3.359985 1.692450 3.119138 4.775312 3.726641 5.057908 6.051725 6.182362 6.003282 5.234917 2.941194 2.719104 0.000000 3.214940 3.187942 5.173570 5.068270 1.705812 1.690929 3.398620 4.929340 5.543927 5.326783 5.687085 7.490202 6.814419 7.586316 6.569374 2.689451 2.830714 2.921938 0.000000 3.136955 3.259453 3.149395 3.280607 3.422767 1.718749 1.707390 5.587515 6.558495 6.618256 7.584024 8.479013 8.568779 8.721966 7.483274 4.549470 4.861358 2.943755 2.964774 0.000000 6.440256 7.176809 6.056788 6.924794 2.806411 5.438477 5.246237 2.434767 2.425543 3.349189 4.397000 3.781472 2.804387 6.203970 6.526466 1.473129 2.943409 3.803076 4.020117 5.907394 0.000000 6.997061 5.690831 6.159044 4.782748 2.778610 4.982898 4.392686 4.359348 6.055832 2.440624 2.425516 6.567219 5.986078 3.783476 2.811971 3.922998 1.467277 2.974002 3.875467 5.295908 4.094920 0.000000 7.220356 8.153431 5.670250 6.996792 3.661589 6.244097 5.388670 1.433123 1.420066 3.440104 5.099967 2.435812 2.417610 6.322543 6.944428 2.476359 3.977874 4.046185 5.073823 6.324497 1.534945 4.816464 0.000000 8.322433 7.218570 6.938691 5.785841 3.842478 6.390660 5.490714 4.280050 6.028756 1.443632 1.418521 5.903473 5.339093 2.433086 2.415676 4.518980 2.427897 3.938976 5.178381 6.605807 4.174963 1.532629 4.644480 0.000000 8.734965 9.467086 6.902969 8.019055 4.914718 7.669736 6.668118 2.393440 2.438081 3.408908 5.002885 1.411208 1.434373 5.911453 7.033123 3.852975 4.781648 5.220631 6.405042 7.745293 2.567515 5.378133 1.550393 4.751404 0.000000 9.456067 8.051775 7.429204 5.840197 5.082694 7.400052 6.098507 5.198793 7.178868 2.393316 2.438959 6.691316 6.463140 1.410840 1.431753 5.909595 3.827736 4.751523 6.401897 7.374225 5.582804 2.577438 5.799529 1.550658 5.737292 0.000000 6.640611 7.657164 6.891221 7.917862 3.596359 5.943157 6.131905 3.361220 2.580921 4.284076 5.028284 4.078837 2.665207 7.021322 7.417740 2.053414 3.727988 4.783778 4.483767 6.594823 1.100462 4.984712 2.163298 5.047742 2.946573 6.502183 0.000000 6.979258 7.211727 6.540717 6.888865 2.887615 5.717488 5.481699 2.827323 3.371944 2.563712 3.316710 4.089162 2.889108 5.254967 5.634916 2.130863 2.361132 3.878148 4.191521 6.241748 1.102210 3.363717 2.184625 3.248064 2.714356 4.705511 1.804989 0.000000 7.238436 5.471718 6.953049 5.179658 3.458145 5.200989 5.012001 5.440956 7.039128 3.376390 2.615705 7.591381 6.833606 4.058698 2.630284 4.695244 2.091317 3.796923 4.151887 5.693378 4.940779 1.101370 5.817255 2.161717 6.355376 2.925235 5.720777 4.159877 0.000000 6.805560 5.470376 5.319050 3.722060 2.779795 4.696704 3.578200 4.224027 6.139500 2.784374 3.373992 6.705048 6.482918 4.110315 2.944107 4.138565 2.127226 2.336325 3.915592 4.671096 4.501278 1.107031 4.983727 2.174662 5.662846 2.743596 5.492316 3.961924 1.817691 0.000000 9.117136 9.458510 7.041546 7.723171 4.936220 7.813340 6.642040 2.582115 3.385307 2.588846 4.233441 2.057322 2.070758 4.860030 6.140073 4.209571 4.499770 5.102843 6.528569 7.850259 2.968158 4.821177 2.217650 3.958090 1.103396 4.794571 3.548173 2.714386 5.782111 5.126096 0.000000 9.443346 8.161067 6.774770 5.240647 5.146747 7.378987 5.667123 4.897554 7.045910 2.571049 3.381949 6.510385 6.660105 2.056419 2.069645 6.008534 4.207158 4.458760 6.553512 7.098876 5.758369 2.987693 5.734617 2.218323 5.726227 1.103950 6.763439 5.030597 3.529159 2.745755 4.804044 0.000000 0.1392770 0.0835737 0.0712739 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= 294 294 294 294 294 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 19306 NPrTT= 93222 LenC2= 13970 LenP2D= 39199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.52D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 296 297 297 298 298 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -4206.64873151276 -4205.91625561236 0.732475900400 -4207.00137235277 -1.085116740411 -4207.41921344748 -0.417841094706 -4207.46098778017 -0.041774332694 -4207.47693396423 -0.015946184063 -4207.47809781294 -0.001163848701 -4207.47849541461 -0.000397601678 -4207.47856266404 -0.000067249423 -4207.47857015129 -0.000007487250 -4207.47900945137 -0.000439300087 -4207.47901155211 -0.000002100734 -4207.47901114513 0.000000406977 -4207.47901265790 -0.000001512773 -4207.47901273818 -0.000000080276 -4207.47901274026 -0.000000002077 -4207.47901274088 -0.000000000628 -4207.47901274085 0.000000000029 -4207.47901274076 0.000000000096 -4207.47901274 19 4.198138705692e+03 -1.855003841651e+04 5.859502208320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345302 IEndB= 345302 NGot= 402653184 MDV= 402432435 LenX= 402432435 LenY= 402324410 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. 2.37020448e-01 -7.69824641e-01 2.07381478e+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 29 30 31 32 17 17 17 17 15 15 15 9 9 9 9 9 9 9 9 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.071517037 0.013947307 -0.033802431 0.027332558 -0.044159413 -0.030588029 -0.080753420 0.023191162 0.001974681 0.012774971 -0.025988283 0.054115885 0.023964569 0.015341259 -0.016767342 0.025277200 -0.017132504 -0.006373341 0.028769514 -0.017347748 0.015345927 -0.044748240 -0.035059650 0.005332213 0.007922230 0.015067380 -0.050949845 -0.014476186 0.040061830 0.038286835 -0.000274141 0.019291697 -0.050275412 -0.045233240 0.016497450 -0.020023069 0.044870289 0.034716472 -0.000449426 0.027253207 0.044190597 -0.001491194 0.014470724 -0.042768888 -0.034131664 -0.034235961 0.008739808 -0.030197199 0.006669201 0.038075984 -0.004135524 0.016972508 0.029739972 0.059565555 0.033333257 0.010092463 -0.049421838 -0.010585531 -0.059130394 0.014760310 0.000256671 0.022790852 0.015592479 0.019772531 -0.013837919 0.005398201 0.034637761 -0.002682550 0.021325966 -0.009980697 -0.040305690 0.000965744 -0.009026377 -0.022948138 0.027026952 -0.011515333 -0.003257495 0.034836339 0.003136457 0.007799687 0.001249813 -0.002959366 0.000849443 0.009589528 0.006686068 -0.004733523 -0.004031522 0.003358338 -0.002978439 0.008586991 -0.000617745 -0.004136943 0.009397221 -0.001534779 -0.003925784 0.009287196 0.080753420 0.027461898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4207.63363635060 -4207.63366698010 -0.000030629502 -4207.63366148182 0.000005498283 -4207.63366831828 -0.000006836457 -4207.63366846322 -0.000000144946 -4207.63366858272 -0.000000119493 -4207.63366858769 -0.000000004979 -4207.63366858807 -0.000000000375 -4207.63366858799 0.000000000080 -4207.63366858795 0.000000000036 -4207.63366859 10 4.193710003333e+03 -1.822688180685e+04 5.701369333897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345302 IEndB= 345302 NGot= 402653184 MDV= 402432435 LenX= 402432435 LenY= 402324410 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. (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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288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74391 1.22391 0.97520 1.01163 1.10354 0.91630 1.78796 1.80043 1.79701 0.22901 0.22768 0.22799 0.72618 0.89118 0.84649 0.71813 0.93595 0.87885 0.74390 1.22392 0.97507 1.01188 1.09914 0.92124 1.79123 1.79481 1.79952 0.22885 0.22835 0.22793 0.76723 0.81585 0.87742 0.78390 0.84931 0.93094 0.74391 1.22391 0.97521 1.01163 1.10343 0.91763 1.78951 1.80232 1.79355 0.22886 0.22740 0.22841 0.74654 0.91723 0.79984 0.74460 0.96085 0.82703 0.74390 1.22393 0.97499 1.01198 1.09741 0.92250 1.79041 1.79981 1.79542 0.22900 0.22790 0.22849 0.75555 0.88137 0.82161 0.77448 0.93603 0.87150 0.74222 1.22738 0.95343 1.02803 1.03015 0.25227 1.82813 1.83053 1.83006 0.16597 0.16519 0.16521 0.53563 0.56680 0.57199 0.33181 0.24267 0.24866 0.74231 1.22723 0.95498 1.02718 1.01189 0.56356 1.82846 1.83008 1.82957 0.16522 0.16520 0.16546 0.54093 0.56048 0.55433 0.47127 0.33861 0.33796 0.74231 1.22723 0.95491 1.02729 1.01277 0.55613 1.82834 1.82995 1.82986 0.16532 0.16559 0.16510 0.53946 0.56098 0.55396 0.45920 0.30876 0.36004 1.13103 0.86124 1.02924 0.92405 1.38142 1.30463 1.21826 0.49401 0.43640 0.39280 1.13103 0.86125 1.03017 0.92047 1.08112 1.41096 1.41492 0.32121 0.49132 0.49479 1.13101 0.86129 1.02492 0.92878 1.18662 1.34925 1.37282 0.38920 0.46978 0.48723 1.13103 0.86124 1.03055 0.92057 1.37464 1.30251 1.22955 0.47888 0.42905 0.39385 1.13103 0.86127 1.03029 0.91976 1.29145 1.35647 1.25871 0.41719 0.47292 0.41896 1.13103 0.86130 1.02794 0.92195 1.41551 1.30430 1.18576 0.49560 0.45111 0.38963 1.13104 0.86127 1.03074 0.91968 1.34959 1.13066 1.42568 0.47009 0.34624 0.48921 1.13103 0.86129 1.02855 0.92148 1.21616 1.27983 1.40915 0.40162 0.44104 0.48809 1.13244 0.85932 0.94530 0.94246 1.15211 0.97095 1.27694 0.43608 0.23959 0.48244 1.13239 0.85940 0.93599 0.95868 1.00220 1.21902 1.18951 0.29124 0.48032 0.42654 1.15991 0.83031 0.85735 1.00405 1.03244 0.93948 0.91613 0.45275 0.25429 0.28067 1.15994 0.83024 0.86853 0.99135 1.05245 0.84972 0.97790 0.41881 0.11385 0.37282 1.16009 0.83010 0.88063 1.00007 1.01754 0.99084 0.82701 0.41593 0.37264 0.11257 1.17436 0.81414 0.74935 0.65046 1.00322 0.67649 0.93036 0.18849 0.04247 0.12962 1.17435 0.81421 0.74747 0.64614 0.81108 0.91116 0.89152 0.09230 0.07852 0.15789 1.17474 0.81382 0.80284 0.35665 0.69867 0.86046 0.81428 0.02133 0.03895 0.05706 1.17477 0.81378 0.80326 0.37136 0.74454 0.83504 0.78536 0.02783 0.06674 0.02401 1.17471 0.81395 0.79776 0.47930 0.91713 0.80718 0.68132 0.13409 0.06663 0.05141 1.17470 0.81395 0.79612 0.48161 0.75536 0.66460 0.98725 0.08449 0.04438 0.11671 0.50399 0.20095 0.50330 0.21447 0.50451 0.20428 0.49919 0.22466 0.50753 0.24812 0.50735 0.25088 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 Cl Cl Cl Cl P P P F F F F F F F F O O N N N C C C C C C H H H H H H -0.041358 -0.070489 -0.041862 -0.086278 1.283892 0.685302 0.712810 -0.173093 -0.157227 -0.200891 -0.151877 -0.158041 -0.184129 -0.154190 -0.178234 -0.437642 -0.495303 -0.727387 -0.635591 -0.607435 -0.358965 -0.324627 0.361190 0.353309 0.076537 0.080827 0.295060 0.282221 0.291207 0.276153 0.244343 0.241767 0.00000 1.20148275e+00 8.58792269e-02 2.46565260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0539 0.2183 0.6267 3.1251 -213.3528 -218.9386 -202.8070 -2.1241 6.4113 -1.7480 -1.6533 -7.2391 8.8924 -2.1241 6.4113 -1.7480 118.3632 614.3462 -41.8087 66.2757 145.1527 -33.5525 54.6552 214.4015 -31.5374 10.3409 -5315.3540 -11482.0413 -3365.4974 -663.5821 -335.1274 -619.2840 -523.3810 -244.4148 -585.5706 -2812.1146 -1346.0783 -2417.9150 -220.9695 -68.4619 -192.4444 0 -4207.6336686 3.699E-9 3.688E-5 -1.2291816,-5.3821212,6.6113028,-1.5792337,4.7666791,-1.2995851 C01 [X(C6H6Cl4F8N3O2P3)] 1.2014828 0.0858792 0.2465653 @ 0.000074211 0.000029217 0.000025270 0.000053987 -0.000035286 -0.000026067 0.000023410 -0.000004933 -0.000023129 -0.000018371 -0.000010433 -0.000007930 -0.000129200 0.000016877 0.000010015 -0.000122136 -0.000033269 0.000066379 0.000043322 0.000101098 0.000047521 -0.000003336 0.000005047 -0.000011597 0.000023565 -0.000000633 0.000000933 -0.000037253 0.000014698 0.000021665 -0.000015712 -0.000021435 0.000038461 0.000007071 -0.000010864 -0.000012989 -0.000005514 0.000019597 -0.000030812 -0.000013210 -0.000019809 -0.000004803 0.000008296 -0.000004534 -0.000004842 0.000029109 0.000003119 0.000055827 0.000073234 0.000070960 -0.000061097 0.000002439 -0.000083763 0.000031979 0.000009139 0.000006139 -0.000089021 -0.000012266 -0.000036779 -0.000058890 -0.000012359 -0.000041254 -0.000036877 0.000011282 -0.000015182 0.000029158 -0.000035305 -0.000013562 0.000019836 0.000059921 0.000013604 -0.000053148 -0.000006564 -0.000011435 0.000056350 -0.000002593 0.000042978 0.000013988 0.000006278 0.000002158 0.000000598 0.000002250 0.000008396 0.000010474 -0.000002214 0.000006289 -0.000005850 -0.000002158 0.000006942 0.000001524 -0.000005550 -0.000001121 -0.000000692 -0.000003772 -0.000002824 -0.000002233 532.8036086 AuxInfo=1/0/N:21,22,25,26,23,24,3,1,2,12,13,14,15,8,9,10,11,20,18,19,16,17,7,6,5;4/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15,16,17)(21,22);/CRV:18.2,19.2,20.2,24.4,25.4;/rA:32ClClClCl0P4P4PFFFFFFFFOON2N2N2CCCCCCHHHHHH/rB:;;;;s1s2;s3;;;;;;;;;s5;s5;s5s7;s5s6;s6s7;s16;s17;s8s9s21;s10s11s22;s12s13s23;s14s15s24;s21;s21;s22;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000047685 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C6H6Cl4F8N3O2P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 532.8036086 0 1 AuxInfo=1/0/N:21,22,25,26,23,24,3,1,2,12,13,14,15,8,9,10,11,20,18,19,16,17,7,6,5;4/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15,16,17)(21,22);/CRV:18.2,19.2,20.2,24.4,25.4;/rA:32ClClClCl0P4P4PFFFFFFFFOON2N2N2CCCCCCHHHHHH/rB:;;;;s1s2;s3;;;;;;;;;s5;s5;s5s7;s5s6;s6s7;s16;s17;s8s9s21;s10s11s22;s12s13s23;s14s15s24;s21;s21;s22;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14971.inp" -scrdir="/scratch/" chk=000047685-Freq.chk nprocshared=4 mem=3GB #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 000047685 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 35 35 35 35 31 31 31 19 19 19 19 19 19 19 19 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 30.9737634 30.9737634 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.000300 0.000083 0.088636 0.030301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.721277e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4124.1688358197 328 732 328 132 132 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 32 32 32 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 0 532.8036086 AuxInfo=1/0/N:21,22,25,26,23,24,3,1,2,12,13,14,15,8,9,10,11,20,18,19,16,17,7,6,5;4/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15,16,17)(21,22);/CRV:18.2,19.2,20.2,24.4,25.4;/rA:32ClClClCl0P4P4PFFFFFFFFOON2N2N2CCCCCCHHHHHH/rB:;;;;s1s2;s3;;;;;;;;;s5;s5;s5s7;s5s6;s6s7;s16;s17;s8s9s21;s10s11s22;s12s13s23;s14s15s24;s21;s21;s22;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.395884 0.000000 5.623061 6.369738 0.000000 6.382612 5.174533 3.404522 0.000000 4.587987 4.558308 4.566495 4.595436 0.000000 2.209284 2.230385 4.625360 4.511104 2.940486 0.000000 4.620188 4.469847 2.211714 2.239173 2.956892 2.931798 0.000000 7.073167 7.749705 4.532351 5.800341 3.355237 5.849331 4.382337 0.000000 7.101003 8.606616 5.702840 7.644568 4.396142 6.530515 5.813582 2.288166 0.000000 8.318647 7.779318 6.417238 5.965234 3.735803 6.555245 5.361111 3.071741 4.843805 0.000000 8.896232 7.788882 8.166842 7.082781 4.543366 7.093197 6.650568 5.109534 6.481900 2.285691 0.000000 9.552625 10.519159 7.144832 8.644263 5.994906 8.603777 7.326495 2.957811 2.695239 4.485318 6.264261 0.000000 9.135857 9.954148 8.072700 9.134456 5.517104 8.234140 7.676946 3.630319 3.010580 4.189135 5.214955 2.300553 0.000000 10.698678 9.374236 8.611756 7.192308 6.219778 8.699173 7.418676 5.891805 7.726867 2.957568 2.682082 6.786352 6.497570 0.000000 9.575236 7.682639 7.959971 5.799861 5.535740 7.434322 6.378927 6.328015 8.300436 3.630031 3.028306 8.051492 7.690006 2.301372 0.000000 4.991759 5.857009 5.143309 6.032430 1.711258 4.008734 4.147017 2.790577 2.971862 3.971575 4.954509 4.910329 4.247395 6.800419 6.635492 0.000000 6.022198 5.287876 5.939433 5.264878 1.724125 4.252431 4.222560 3.833781 5.088218 2.749310 2.894053 6.053922 5.221104 4.859228 4.235269 2.623094 0.000000 5.196159 4.950150 3.258029 3.134369 1.710403 3.359984 1.692450 3.119139 4.775313 3.726641 5.057909 6.051726 6.182362 6.003281 5.234918 2.941194 2.719104 0.000000 3.214939 3.187941 5.173570 5.068271 1.705812 1.690928 3.398621 4.929341 5.543928 5.326783 5.687085 7.490203 6.814419 7.586316 6.569375 2.689452 2.830715 2.921939 0.000000 3.136955 3.259453 3.149395 3.280607 3.422767 1.718749 1.707390 5.587515 6.558495 6.618255 7.584024 8.479013 8.568779 8.721965 7.483275 4.549470 4.861358 2.943754 2.964774 0.000000 6.440256 7.176808 6.056788 6.924794 2.806411 5.438476 5.246237 2.434766 2.425544 3.349189 4.396999 3.781472 2.804387 6.203969 6.526466 1.473128 2.943408 3.803076 4.020117 5.907394 0.000000 6.997061 5.690831 6.159044 4.782749 2.778610 4.982897 4.392687 4.359348 6.055831 2.440623 2.425516 6.567219 5.986077 3.783475 2.811971 3.922997 1.467277 2.974002 3.875467 5.295908 4.094919 0.000000 7.220356 8.153431 5.670250 6.996792 3.661589 6.244097 5.388670 1.433123 1.420066 3.440105 5.099967 2.435812 2.417610 6.322543 6.944429 2.476359 3.977874 4.046186 5.073824 6.324497 1.534946 4.816464 0.000000 8.322433 7.218571 6.938691 5.785840 3.842478 6.390660 5.490714 4.280049 6.028756 1.443631 1.418521 5.903472 5.339092 2.433085 2.415676 4.518980 2.427898 3.938976 5.178382 6.605807 4.174963 1.532629 4.644480 0.000000 8.734964 9.467085 6.902968 8.019054 4.914718 7.669735 6.668118 2.393439 2.438081 3.408908 5.002885 1.411208 1.434374 5.911452 7.033124 3.852974 4.781647 5.220631 6.405042 7.745292 2.567515 5.378133 1.550392 4.751403 0.000000 9.456067 8.051775 7.429204 5.840197 5.082695 7.400052 6.098507 5.198793 7.178869 2.393316 2.438960 6.691316 6.463141 1.410840 1.431753 5.909595 3.827737 4.751523 6.401898 7.374225 5.582804 2.577439 5.799530 1.550658 5.737293 0.000000 6.640611 7.657164 6.891220 7.917862 3.596359 5.943156 6.131906 3.361220 2.580921 4.284076 5.028284 4.078838 2.665207 7.021321 7.417740 2.053414 3.727987 4.783778 4.483767 6.594823 1.100463 4.984711 2.163299 5.047742 2.946573 6.502183 0.000000 6.979257 7.211726 6.540716 6.888865 2.887615 5.717488 5.481700 2.827323 3.371944 2.563712 3.316710 4.089163 2.889109 5.254966 5.634917 2.130863 2.361131 3.878148 4.191521 6.241748 1.102210 3.363716 2.184626 3.248064 2.714356 4.705511 1.804989 0.000000 7.238436 5.471718 6.953049 5.179658 3.458146 5.200989 5.012001 5.440955 7.039129 3.376389 2.615705 7.591381 6.833606 4.058697 2.630284 4.695244 2.091318 3.796923 4.151888 5.693378 4.940779 1.101370 5.817256 2.161717 6.355376 2.925234 5.720778 4.159877 0.000000 6.805560 5.470376 5.319050 3.722060 2.779795 4.696704 3.578199 4.224027 6.139501 2.784374 3.373993 6.705049 6.482918 4.110315 2.944108 4.138565 2.127226 2.336325 3.915592 4.671095 4.501277 1.107031 4.983727 2.174663 5.662846 2.743597 5.492316 3.961924 1.817691 0.000000 9.117137 9.458510 7.041546 7.723171 4.936221 7.813340 6.642040 2.582115 3.385307 2.588847 4.233442 2.057321 2.070758 4.860030 6.140073 4.209571 4.499770 5.102844 6.528570 7.850260 2.968159 4.821178 2.217650 3.958090 1.103396 4.794572 3.548174 2.714387 5.782112 5.126097 0.000000 9.443345 8.161067 6.774770 5.240646 5.146747 7.378986 5.667123 4.897554 7.045910 2.571048 3.381949 6.510384 6.660105 2.056419 2.069645 6.008533 4.207158 4.458760 6.553512 7.098876 5.758369 2.987693 5.734617 2.218322 5.726227 1.103950 6.763439 5.030597 3.529158 2.745755 4.804044 0.000000 C6H6Cl4F8N3O2P3 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 0 532.8036086 AuxInfo=1/0/N:21,22,25,26,23,24,3,1,2,12,13,14,15,8,9,10,11,20,18,19,16,17,7,6,5;4/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15,16,17)(21,22);/CRV:18.2,19.2,20.2,24.4,25.4;/rA:32ClClClCl0P4P4PFFFFFFFFOON2N2N2CCCCCCHHHHHH/rB:;;;;s1s2;s3;;;;;;;;;s5;s5;s5s7;s5s6;s6s7;s16;s17;s8s9s21;s10s11s22;s12s13s23;s14s15s24;s21;s21;s22;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1392770 0.0835737 0.0712739 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= 19306 NPrTT= 93222 LenC2= 13970 LenP2D= 39199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.52D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 295 295 295 296 296 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -4206.81827947613 -4206.95357077254 -0.135291296414 -4206.64762194712 0.305948825429 -4206.20857311746 0.439048829652 -4207.53271507297 -1.324141955505 -4207.50099272587 0.031722347101 -4207.61694515474 -0.115952428872 -4207.63252399005 -0.015578835308 -4207.63291080823 -0.000386818179 -4207.63330585266 -0.000395044432 -4207.63333374779 -0.000027895134 -4207.63333973041 -0.000005982614 -4207.63347704933 -0.000137318921 -4207.63347614536 0.000000903967 -4207.63347810107 -0.000001955714 -4207.63347935468 -0.000001253602 -4207.63347953864 -0.000000183963 -4207.63347954620 -0.000000007560 -4207.63347954657 -0.000000000371 -4207.63347954675 -0.000000000182 -4207.63347954674 0.000000000009 -4207.63347955 21 4.193711415561e+03 -1.822688371396e+04 5.701369983032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345826 IEndB= 345826 NGot= 402653184 MDV= 402431911 LenX= 402431911 LenY= 402323886 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652532 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.61D-14 1.01D-09 XBig12= 6.24D+02 7.84D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.61D-14 1.01D-09 XBig12= 2.84D+02 2.82D+00. 96 vectors produced by pass 2 Test12= 2.61D-14 1.01D-09 XBig12= 4.22D+00 4.04D-01. 96 vectors produced by pass 3 Test12= 2.61D-14 1.01D-09 XBig12= 6.88D-03 1.44D-02. 95 vectors produced by pass 4 Test12= 2.61D-14 1.01D-09 XBig12= 4.73D-06 3.11D-04. 32 vectors produced by pass 5 Test12= 2.61D-14 1.01D-09 XBig12= 1.71D-09 3.58D-06. 3 vectors produced by pass 6 Test12= 2.61D-14 1.01D-09 XBig12= 3.77D-13 6.76D-08. 1 vectors produced by pass 7 Test12= 2.61D-14 1.01D-09 XBig12= 2.99D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 515 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.335 -0.069 221.536 -11.347 4.067 220.412 447.595 -6.500 502.700 -17.495 1.495 482.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4848.500S 2017-05-14T04:00:06.000+02:00 -100.75276 -100.75141 -100.74919 -100.74694 -76.58608 -76.56529 -76.56445 -24.34005 -24.33298 -24.33286 -24.33094 -24.31850 -24.31793 -24.31655 -24.31389 -18.86452 -18.85865 -14.07114 -14.06763 -14.06446 -10.13574 -10.12465 -10.11702 -10.10834 -10.03309 -10.02078 -9.23068 -9.22938 -9.22719 -9.22493 -7.05740 -7.05618 -7.05341 -7.05129 -7.04251 -7.04242 -7.04117 -7.04104 -7.03930 -7.03920 -7.03696 -7.03687 -6.55398 -6.53547 -6.53459 -4.77055 -4.77046 -4.76957 -4.75189 -4.75174 -4.75108 -4.75098 -4.75075 -4.75032 -1.19973 -1.18237 -1.18108 -1.16435 -1.14047 -1.13746 -1.12279 -1.12106 -1.04088 -1.00192 -0.93225 -0.87181 -0.85827 -0.80270 -0.79883 -0.79140 -0.78422 -0.78244 -0.77609 -0.71914 -0.69827 -0.65109 -0.64757 -0.62131 -0.60608 -0.56605 -0.56139 -0.55804 -0.54473 -0.54039 -0.53590 -0.53211 -0.52457 -0.51722 -0.50882 -0.50248 -0.50054 -0.48539 -0.47785 -0.46978 -0.45747 -0.45388 -0.44070 -0.43343 -0.42706 -0.40929 -0.40864 -0.40258 -0.40088 -0.39445 -0.38720 -0.38516 -0.38395 -0.38309 -0.38196 -0.37725 -0.37077 -0.36893 -0.36697 -0.36450 -0.36083 -0.34764 -0.33779 -0.33260 -0.33210 -0.32857 -0.32697 -0.32399 -0.32333 -0.32151 -0.31707 -0.31455 -0.30943 -0.30204 -0.29677 -0.29554 -0.28588 -0.28384 -0.20619 -0.17320 -0.12314 -0.11789 -0.10133 -0.07568 -0.05989 -0.05655 -0.05219 -0.04015 -0.03426 -0.02789 -0.01572 0.01601 0.02300 0.02997 0.03847 0.04007 0.04977 0.05610 0.07262 0.07971 0.08791 0.09666 0.10015 0.10396 0.11886 0.12027 0.13880 0.15058 0.15571 0.16823 0.22359 0.23049 0.24759 0.25598 0.25918 0.26614 0.27232 0.27898 0.28088 0.28402 0.29050 0.29425 0.30902 0.31420 0.31960 0.34320 0.35513 0.36070 0.36578 0.37697 0.38077 0.38354 0.39280 0.40106 0.41155 0.42419 0.43263 0.44224 0.45932 0.46283 0.47758 0.50632 0.50922 0.51712 0.53979 0.56232 0.56845 0.58416 0.58569 0.59906 0.61461 0.62803 0.63763 0.64391 0.65303 0.65516 0.66873 0.68394 0.68854 0.69794 0.70023 0.70865 0.71685 0.74207 0.75029 0.75298 0.77028 0.77370 0.77570 0.78459 0.78641 0.79808 0.80272 0.80699 0.81146 0.82054 0.82543 0.83516 0.84255 0.85102 0.87752 0.88386 0.90607 0.92161 0.92608 0.93433 0.95401 0.96673 0.97526 0.98980 0.99885 1.01414 1.01967 1.03346 1.04103 1.04978 1.06610 1.08083 1.08644 1.09991 1.10764 1.11078 1.14476 1.17101 1.19059 1.19723 1.20364 1.23558 1.27959 1.29090 1.51436 1.65128 1.69458 1.71304 1.82603 1.85525 1.95029 1.97077 2.03458 2.05620 4.46795 4.52911 4.54191 4.58677 4.60015 4.60354 4.62320 4.64243 4.71720 5.79128 5.80088 5.82092 5.82864 5.83176 5.83558 5.83704 5.83828 5.84938 5.85375 5.88431 5.88615 6.09705 6.13268 6.16118 8.51022 8.53823 8.54069 8.54432 22.23680 22.25110 22.40314 22.41468 22.48449 22.51013 31.35485 31.37700 31.43520 41.38598 41.46056 52.84221 52.85755 52.89616 52.92465 52.94225 52.95762 52.97703 52.98683 166.43595 166.48629 166.51765 217.36339 217.39415 217.40526 217.40893 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 Cl Cl Cl Cl P P P F F F F F F F F O O N N N C C C C C C H H H H H H -0.041430 -0.070555 -0.041890 -0.086426 1.285011 0.685571 0.713543 -0.173181 -0.157245 -0.200792 -0.151776 -0.158038 -0.184158 -0.154181 -0.178223 -0.437772 -0.495579 -0.728102 -0.635840 -0.607785 -0.358983 -0.324554 0.361424 0.353058 0.076496 0.080785 0.295051 0.282203 0.291210 0.276070 0.244323 0.241765 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 25 26 Cl Cl Cl Cl P P P F F F F F F F F O O N N N C C C C C C -0.041430 -0.070555 -0.041890 -0.086426 1.285011 0.685571 0.713543 -0.173181 -0.157245 -0.200792 -0.151776 -0.158038 -0.184158 -0.154181 -0.178223 -0.437772 -0.495579 -0.728102 -0.635840 -0.607785 0.218271 0.242725 0.361424 0.353058 0.320819 0.322550 0.00000 -3.73389699e-01 1.17169243e+00 -1.63990128e-02 2.52335268e+02 -6.90767624e-02 2.21535929e+02 -1.13473348e+01 4.06718458e+00 2.20411836e+02 -5.7007 -3.0827 -0.0008 -0.0007 0.0019 2.8321 5.2020 14.3389 16.2043 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 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 4.7595 14.0789 16.0581 25.8573 29.8235 31.9377 35.4249 46.2044 51.8414 60.1192 61.9800 80.3519 99.6159 102.2758 115.0251 122.1634 127.7011 141.1522 146.4744 156.5880 170.7433 191.5617 196.1440 211.0988 214.6090 230.9694 234.5572 237.9260 248.7210 254.5588 263.7396 280.4983 314.2986 319.7972 340.3488 348.4176 366.7815 376.5675 395.6214 412.6361 422.4982 435.0181 454.4579 459.1767 481.5193 488.0820 515.2248 518.8968 533.7308 618.6180 635.8870 672.2415 682.7370 711.0657 749.0660 777.7531 779.6413 877.6868 888.4174 892.8103 956.4314 966.4216 969.3133 978.8834 983.0847 1008.0384 1019.7183 1031.6283 1056.8162 1061.1773 1140.5857 1142.5728 1169.5184 1171.5356 1260.2969 1263.2552 1298.8054 1300.5061 1335.6391 1338.8838 1369.1765 1377.9547 1437.6900 1440.5532 3006.8540 3057.6579 3083.4323 3090.5727 3107.1975 3133.1432 12.9199 19.8120 16.2477 15.7617 13.0962 27.5004 11.5343 12.6505 11.6293 12.1667 14.1045 16.4570 12.8784 19.5107 17.8280 19.4344 16.3513 10.5533 15.3710 12.4146 12.8844 9.8722 15.5908 17.3281 15.6706 14.5304 15.0928 14.3419 23.7923 24.2307 16.0996 14.9143 9.2661 10.1425 4.7569 4.4387 9.5696 7.7309 6.3151 7.4213 7.5688 28.9195 13.9565 26.8583 10.6354 9.4756 9.2970 8.7142 11.9456 25.1410 18.8940 8.5426 7.6559 9.2026 12.6763 6.1525 5.9875 13.1854 3.2763 2.8776 9.9092 9.8261 12.1768 8.6042 8.5272 11.9927 6.8862 8.3105 2.8083 2.9376 3.3757 3.4945 4.3329 4.5152 1.2608 1.2903 1.1835 1.1780 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