Gaussian 09 GINC-KIMIK2035 CBGUSER 000227827 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 351.70019999999977 0 1 AuxInfo=1/0/N:24,19,20,17,18,13,14,11,12,23,22,16,15,10,9,21,1,8,7,6,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:39ClSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;s2;s9;s9;s10;s10;s7;s8;s11s15;s12s15;s13s16;s14s16;s5s7;s6s8;s1s21;s22;s11;s12;s13;s14;s17;s18;s19;s20;s7;s8;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12793.inp" -scrdir="/scratch/" chk=000227827.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000227827 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 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R35 R36 R37 R38 R39 R40 1 2 2 2 2 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 22 23 23 24 24 24 23 3 4 9 10 21 22 15 21 33 16 22 34 11 12 13 14 17 25 18 26 19 27 20 28 17 18 19 20 29 30 31 32 23 24 35 36 37 38 39 1.7688 1.4593 1.4552 1.736 1.732 1.2119 1.2108 1.4294 1.4091 1.0265 1.4243 1.4233 1.0235 1.3986 1.3976 1.3989 1.3989 1.3926 1.0971 1.3946 1.0969 1.393 1.0964 1.3921 1.0973 1.4141 1.4055 1.4074 1.4152 1.0869 1.0959 1.0961 1.0863 1.5217 1.5016 1.1151 1.11 1.0983 1.1048 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 3 3 3 4 4 9 15 15 21 16 16 22 2 2 11 2 2 13 9 9 17 9 9 18 10 10 19 10 10 20 7 7 17 8 8 19 11 11 15 12 12 15 13 13 16 14 14 16 5 5 7 6 6 8 1 1 1 21 21 35 22 22 22 37 37 38 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 4 9 10 9 10 10 21 33 33 22 34 34 11 12 12 13 14 14 17 25 25 18 26 26 19 27 27 20 28 28 17 18 18 19 20 20 15 29 29 15 30 30 16 31 31 16 32 32 7 23 23 8 24 24 21 35 36 35 36 36 37 38 39 38 39 39 120.0253 107.57 107.6454 107.9749 108.3608 104.1596 125.6948 115.4662 118.734 126.2982 115.6681 118.0322 119.8667 120.2999 119.8087 120.4301 119.8473 119.6972 120.6039 119.8872 119.5047 120.7168 120.0791 119.2002 120.7685 120.0473 119.1806 120.6721 119.8123 119.5122 116.8751 122.6776 120.447 122.5766 117.1827 120.2398 119.192 119.7677 121.0371 119.2072 120.062 120.7282 119.3233 120.1771 120.4979 119.2788 119.741 120.9779 123.5928 121.3297 115.0217 122.2782 124.326 113.3956 111.7542 108.5811 109.2934 109.0184 111.0667 106.9797 112.8045 109.6948 112.6583 106.6521 108.0895 106.5846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3 3 4 4 10 10 3 3 4 4 9 9 21 21 33 33 15 15 33 33 22 22 34 34 16 16 34 34 2 2 12 12 2 2 11 11 2 2 14 14 2 2 13 13 9 9 25 25 9 9 26 26 10 10 27 27 10 10 28 28 7 7 18 18 7 7 17 17 8 8 20 20 8 8 19 19 5 5 5 7 7 7 6 6 6 8 8 8 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 11 12 11 12 11 12 13 14 13 14 13 14 17 18 17 18 5 23 5 23 19 20 19 20 6 24 6 24 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 15 29 15 29 15 30 15 30 16 31 16 31 16 32 16 32 11 29 11 29 12 30 12 30 13 31 13 31 14 32 14 32 1 35 36 1 35 36 37 38 39 37 38 39 -20.7487 157.4406 -151.6327 26.5566 93.3184 -88.4923 -160.8966 17.2629 -29.6862 148.4733 85.09 -96.7505 179.497 -0.6799 3.2901 -176.8868 2.9509 -179.7392 179.0452 -3.6448 -2.0795 178.27 177.4575 -2.1931 -1.0374 179.1292 179.4354 -0.398 179.8755 0.6245 1.6773 -177.5738 179.9965 -0.7324 -1.8132 177.458 179.8563 0.5563 1.6941 -177.606 -179.7097 -0.384 -1.5367 177.7891 -0.5418 -179.8952 178.7121 -0.6412 0.8053 -179.7735 -178.4722 0.949 -0.856 179.6217 178.4501 -1.0723 0.5495 -179.9933 -178.7783 0.6789 179.3562 -1.299 -0.4711 178.8738 -179.4762 1.1065 0.3407 -179.0765 -179.7824 -0.2617 -0.1423 179.3785 179.9532 0.5029 0.294 -179.1563 -135.5643 -15.5356 102.0964 47.0589 167.0876 -75.2804 -118.8435 -0.1141 118.4373 60.986 179.7154 -61.7332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 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 39 39 39 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= 16653 NPrTT= 83983 LenC2= 12760 LenP2D= 38851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.93D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00745 0.01153 0.01261 0.01306 0.01369 0.01373 0.01383 0.01429 0.01679 0.01757 0.01769 0.01810 0.01825 0.01969 0.01986 0.02040 0.02058 0.02081 0.02098 0.02120 0.02121 0.02126 0.02140 0.02143 0.02150 0.02155 0.02181 0.03524 0.03831 0.06708 0.07110 0.07519 0.07628 0.10206 0.10636 0.13361 0.15042 0.15419 0.15803 0.15936 0.15992 0.15993 0.15999 0.16000 0.16000 0.16000 0.16007 0.16009 0.16036 0.16296 0.16397 0.17339 0.19060 0.19297 0.21939 0.22001 0.22853 0.23036 0.23101 0.23155 0.23734 0.24025 0.24755 0.24875 0.24955 0.24967 0.24988 0.26086 0.27594 0.28127 0.29650 0.31666 0.32087 0.32297 0.32650 0.33125 0.33732 0.33846 0.33917 0.33980 0.34008 0.34021 0.34079 0.34182 0.35151 0.35225 0.35559 0.39843 0.40764 0.40861 0.41546 0.41807 0.41857 0.42697 0.43377 0.43791 0.44455 0.44568 0.44832 0.45194 0.46049 0.46086 0.46759 0.47653 0.48216 0.50128 0.54190 0.92746 0.95287 0.99154 RFO step: Lambda=-4.15950868D-07. 1 2 0.00115159 0.00000058 0.00000043 0.00000008 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 R35 R36 R37 R38 R39 R40 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 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.58602 3.10040 3.09455 3.57627 3.56987 2.39536 2.38665 2.68704 2.60722 1.94192 2.68245 2.65313 1.93361 2.65346 2.65106 2.65178 2.65349 2.65894 2.06870 2.66542 2.06938 2.66472 2.06943 2.65808 2.06885 2.68869 2.68812 2.69084 2.69192 2.07249 2.06216 2.06147 2.07348 2.89644 2.88729 2.07831 2.07784 2.08969 2.07683 2.08972 2.15940 1.85291 1.85567 1.85990 1.86580 1.84997 2.23799 2.03635 2.00884 2.24813 2.01348 2.02157 2.06157 2.07122 2.14884 2.07486 2.05940 2.14725 2.05908 2.09906 2.12462 2.07498 2.09732 2.11051 2.07620 2.09912 2.10748 2.05894 2.09858 2.12522 2.04198 2.14056 2.10058 2.14337 2.04512 2.09462 2.10023 2.08869 2.09424 2.08215 2.11135 2.08966 2.08470 2.11451 2.08395 2.10424 2.08508 2.09382 2.20263 2.03389 2.04666 2.15429 2.14702 1.98187 2.01671 1.84997 1.85103 1.91116 1.90965 1.92323 1.94366 1.89457 1.94186 1.89792 1.88765 1.89724 -0.34531 2.73828 -2.67661 0.40698 1.62338 -1.57622 -2.75781 0.32335 -0.42050 2.66065 1.55862 -1.64342 -3.13322 0.02004 0.00460 -3.12533 -0.00211 -3.14088 -3.13998 0.00444 -0.02027 3.13466 3.11837 -0.00989 -0.00528 3.13702 3.13928 -0.00161 3.11164 0.00063 0.03082 -3.08019 -3.11285 -0.00040 -0.03234 3.08010 3.10860 -0.00343 0.03067 -3.08137 -3.10678 0.00347 -0.02831 3.08194 -0.00663 -3.13956 3.10391 -0.02902 0.00932 -3.13944 -3.10289 0.03153 -0.01051 3.13958 3.10138 -0.03172 0.00617 3.13802 -3.10357 0.02827 3.13807 -0.01222 -0.01491 3.11799 -3.14015 0.00853 0.01349 -3.12102 -3.13821 -0.00497 -0.01032 3.12292 3.14121 0.00942 0.01256 -3.11923 3.12080 -1.07570 1.03387 -0.02334 2.06335 -2.11027 -2.09555 -0.00669 2.08025 1.04534 3.13421 -1.06204 0.00007 -0.00007 -0.00005 0.00016 0.00016 -0.00009 -0.00007 0.00009 0.00008 -0.00002 0.00007 -0.00003 0.00000 -0.00004 -0.00003 -0.00003 -0.00003 0.00005 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 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0.00042 -0.00019 0.00013 0.00006 -0.00024 0.00024 0.00000 -0.00027 0.00021 0.00007 -0.00018 0.00017 0.00001 -0.00033 0.00022 0.00011 -0.00018 -0.00008 0.00026 -0.00007 0.00004 0.00003 -0.00001 0.00005 -0.00004 -0.00005 0.00014 -0.00008 -0.00017 0.00007 0.00010 -0.00015 -0.00022 0.00037 -0.00009 -0.00010 0.00019 0.00025 -0.00038 -0.00031 0.00021 0.00027 -0.00008 0.00025 -0.00009 0.00025 -0.00018 -0.00006 -0.00019 0.00101 0.00105 0.00083 0.00086 0.00087 0.00090 -0.00012 -0.00003 0.00004 0.00013 0.00007 0.00016 -0.00025 0.00007 -0.00007 0.00025 0.00039 -0.00018 0.00021 -0.00036 0.00011 0.00007 0.00005 0.00001 0.00049 -0.00040 0.00056 -0.00033 0.00032 0.00033 0.00030 0.00031 -0.00035 -0.00008 -0.00034 -0.00007 0.00015 0.00010 0.00008 0.00003 -0.00018 -0.00014 -0.00011 -0.00006 -0.00004 0.00006 -0.00006 0.00005 0.00012 -0.00005 -0.00016 -0.00033 -0.00002 -0.00008 0.00003 -0.00003 0.00008 0.00005 0.00003 0.00001 0.00016 0.00005 -0.00015 -0.00026 -0.00022 -0.00006 0.00011 0.00028 -0.00003 0.00002 0.00000 0.00006 0.00001 0.00003 -0.00003 -0.00001 0.00051 0.00034 0.00054 0.00103 0.00086 0.00106 -0.00036 -0.00048 -0.00062 0.00053 0.00040 0.00027 3.58635 3.10027 3.09447 3.57730 3.57085 2.39525 2.38660 2.68732 2.60744 1.94187 2.68269 2.65296 1.93360 2.65328 2.65094 2.65166 2.65335 2.65911 2.06868 2.66554 2.06934 2.66484 2.06939 2.65825 2.06883 2.68866 2.68814 2.69074 2.69188 2.07246 2.06213 2.06150 2.07345 2.89641 2.88713 2.07832 2.07785 2.08968 2.07689 2.08972 2.15951 1.85284 1.85567 1.86002 1.86582 1.84970 2.23825 2.03608 2.00885 2.24797 2.01337 2.02184 2.06127 2.07113 2.14923 2.07472 2.05911 2.14767 2.05889 2.09919 2.12468 2.07473 2.09757 2.11052 2.07593 2.09932 2.10755 2.05876 2.09875 2.12523 2.04165 2.14078 2.10069 2.14319 2.04504 2.09488 2.10016 2.08873 2.09426 2.08214 2.11139 2.08962 2.08464 2.11464 2.08387 2.10407 2.08515 2.09393 2.20247 2.03368 2.04703 2.15421 2.14692 1.98206 2.01697 1.84959 1.85072 1.91137 1.90992 1.92315 1.94392 1.89448 1.94211 1.89774 1.88759 1.89705 -0.34430 2.73932 -2.67578 0.40784 1.62425 -1.57532 -2.75792 0.32332 -0.42046 2.66078 1.55868 -1.64326 -3.13347 0.02011 0.00453 -3.12508 -0.00171 -3.14106 -3.13976 0.00407 -0.02016 3.13473 3.11841 -0.00988 -0.00479 3.13662 3.13983 -0.00194 3.11196 0.00096 0.03112 -3.07988 -3.11320 -0.00048 -0.03269 3.08003 3.10875 -0.00333 0.03075 -3.08134 -3.10696 0.00333 -0.02842 3.08187 -0.00667 -3.13949 3.10385 -0.02897 0.00945 -3.13949 -3.10305 0.03120 -0.01053 3.13950 3.10141 -0.03174 0.00625 3.13807 -3.10354 0.02828 3.13823 -0.01216 -0.01506 3.11773 -3.14037 0.00847 0.01360 -3.12074 -3.13825 -0.00495 -0.01032 3.12298 3.14121 0.00944 0.01253 -3.11924 3.12131 -1.07537 1.03441 -0.02231 2.06420 -2.10921 -2.09591 -0.00717 2.07963 1.04587 3.13461 -1.06177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000032 0.004662 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.089780e-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 R35 R36 R37 R38 R39 R40 1 2 2 2 2 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 22 23 23 24 24 24 23 3 4 9 10 21 22 15 21 33 16 22 34 11 12 13 14 17 25 18 26 19 27 20 28 17 18 19 20 29 30 31 32 23 24 35 36 37 38 39 1.8976 1.6407 1.6376 1.8925 1.8891 1.2676 1.263 1.4219 1.3797 1.0276 1.4195 1.404 1.0232 1.4042 1.4029 1.4033 1.4042 1.407 1.0947 1.4105 1.0951 1.4101 1.0951 1.4066 1.0948 1.4228 1.4225 1.4239 1.4245 1.0967 1.0912 1.0909 1.0972 1.5327 1.5279 1.0998 1.0995 1.1058 1.099 1.1058 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 A65 A66 3 3 3 4 4 9 15 15 21 16 16 22 2 2 11 2 2 13 9 9 17 9 9 18 10 10 19 10 10 20 7 7 17 8 8 19 11 11 15 12 12 15 13 13 16 14 14 16 5 5 7 6 6 8 1 1 1 21 21 35 22 22 22 37 37 38 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 4 9 10 9 10 10 21 33 33 22 34 34 11 12 12 13 14 14 17 25 25 18 26 26 19 27 27 20 28 28 17 18 18 19 20 20 15 29 29 15 30 30 16 31 31 16 32 32 7 23 23 8 24 24 21 35 36 35 36 36 37 38 39 38 39 39 123.7246 106.1637 106.3223 106.5642 106.9025 105.9954 128.2274 116.6741 115.0982 128.8081 115.3641 115.8276 118.1191 118.6722 123.1196 118.8805 117.9947 123.0283 117.9766 120.2674 121.732 118.8873 120.1676 120.9235 118.9576 120.2705 120.7499 117.9687 120.2398 121.7662 116.9969 122.6452 120.3545 122.8059 117.1768 120.0128 120.3343 119.6729 119.9909 119.2987 120.9713 119.7287 119.4443 121.1524 119.4016 120.564 119.4664 119.9672 126.2013 116.5335 117.265 123.4319 123.0153 113.5528 115.5492 105.9955 106.0564 109.5013 109.4146 110.1931 111.3638 108.5511 111.2604 108.7426 108.1545 108.7039 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3 3 4 4 10 10 3 3 4 4 9 9 21 21 33 33 15 15 33 33 22 22 34 34 16 16 34 34 2 2 12 12 2 2 11 11 2 2 14 14 2 2 13 13 9 9 25 25 9 9 26 26 10 10 27 27 10 10 28 28 7 7 18 18 7 7 17 17 8 8 20 20 8 8 19 19 5 5 5 7 7 7 6 6 6 8 8 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 11 12 11 12 11 12 13 14 13 14 13 14 17 18 17 18 5 23 5 23 19 20 19 20 6 24 6 24 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 15 29 15 29 15 30 15 30 16 31 16 31 16 32 16 32 11 29 11 29 12 30 12 30 13 31 13 31 14 32 14 32 1 35 36 1 35 36 37 38 39 37 38 -19.7847 156.8916 -153.3583 23.318 93.0129 -90.3108 -158.0106 18.5265 -24.0929 152.4442 89.3021 -94.1608 -179.5203 1.1481 0.2635 -179.0681 -0.1208 -179.9592 -179.9075 0.2541 -1.1614 179.6028 178.6694 -0.5665 -0.3024 179.7379 179.8675 -0.0922 178.284 0.0361 1.766 -176.4819 -178.3529 -0.0231 -1.8532 176.4767 178.1097 -0.1967 1.757 -176.5494 -178.0052 0.1989 -1.6221 176.582 -0.3798 -179.8833 177.8409 -1.6626 0.5343 -179.8767 -177.7825 1.8065 -0.6021 179.8848 177.6959 -1.8172 0.3538 179.7951 -177.8214 1.6199 179.7981 -0.7 -0.8541 178.6477 -179.9171 0.4887 0.7731 -178.8211 -179.8064 -0.2847 -0.5914 178.9302 179.978 0.5396 0.7197 -178.7187 178.8087 -61.6332 59.2364 -1.337 118.2211 -120.9094 -120.0664 -0.3831 119.1897 59.8935 179.5768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 351.70019999999977 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6.316406 2.838656 3.067626 4.074238 5.407659 8.588999 3.725518 7.418466 1.404152 3.810818 0.000000 6.786664 2.845563 4.086626 3.102581 4.279507 7.897324 3.766306 7.406883 1.402882 3.789620 2.468267 0.000000 10.236828 2.845784 4.092097 3.115978 7.902650 4.260945 7.381640 3.767174 3.781891 1.403259 4.801773 4.093866 0.000000 10.005486 2.833826 3.061071 4.072247 8.630171 5.390162 7.428756 3.727452 3.820615 1.404167 4.168268 4.821932 2.467545 0.000000 4.384625 4.676359 5.359747 5.368147 3.009674 9.507356 1.421922 8.772419 2.784362 5.531904 2.454844 2.444720 6.070801 6.137330 0.000000 11.329119 4.677995 5.362468 5.377773 9.543671 2.989872 8.769842 1.419492 5.539363 2.789542 6.128000 6.093607 2.447459 2.458759 7.574860 0.000000 4.909489 4.149115 4.452219 5.196965 4.407530 9.416149 2.425478 8.350417 2.409374 5.027748 1.407048 2.831786 5.859488 5.379817 1.422793 7.135795 0.000000 5.503207 4.163578 5.215249 4.485601 2.920853 8.794036 2.495507 8.344717 2.422672 5.019601 2.852358 1.410480 5.302306 5.907515 1.422494 7.111728 2.468481 0.000000 11.050818 4.162739 5.218573 4.496998 8.806498 2.902413 8.321383 2.496548 5.015046 2.423554 5.886636 5.309847 1.410109 2.852126 7.092393 1.423930 6.872485 6.391417 0.000000 10.833977 4.144100 4.446039 5.196293 9.460986 4.390935 8.358945 2.427196 5.036199 2.408900 5.375047 5.882518 2.829669 1.406597 7.144181 1.424504 6.462554 6.896105 2.466976 0.000000 2.908459 7.072892 7.859702 7.508520 1.267571 11.106465 1.379681 10.674204 5.204300 7.826068 4.963612 4.451220 8.122415 8.482329 2.520563 9.598306 3.750340 3.045207 9.025193 9.346674 0.000000 13.115465 7.100569 7.888887 7.544304 11.162241 1.262959 10.688924 1.403975 7.857611 5.235081 8.494836 8.170241 4.478662 4.993355 9.618704 2.546389 9.357459 9.067953 3.072669 3.778644 11.340795 0.000000 1.897637 8.514435 9.190112 9.013630 2.385752 12.395996 2.488026 11.929511 6.628022 9.243554 6.211915 5.964600 9.574078 9.802055 3.862550 10.914742 4.882200 4.565820 10.418660 10.625435 1.532729 12.591200 0.000000 14.195173 8.497616 9.157490 9.021050 12.450940 2.456076 11.919361 2.453556 9.237355 6.612852 9.765171 9.601412 5.967537 6.175694 10.907289 3.836361 10.592403 10.445196 4.572855 4.838498 12.579609 1.527889 13.760637 0.000000 6.946653 2.938361 2.587824 4.388009 6.451865 8.768187 4.614274 7.344506 2.172460 3.831583 1.094710 3.450186 5.036914 3.870847 3.457951 6.080896 2.190528 3.946144 6.050925 5.113433 5.918199 8.534326 7.069760 9.732517 0.000000 7.687609 2.948861 4.415580 2.644545 4.736648 7.538857 4.673090 7.323184 2.170548 3.793376 3.450005 1.095067 3.781193 5.029898 3.446124 6.019026 3.925945 2.185432 5.025663 6.014573 5.153723 7.957310 6.686268 9.441242 4.336799 0.000000 10.228499 2.953876 4.427573 2.667619 7.525391 4.716323 7.285613 4.672150 3.780271 2.172009 5.007660 3.768143 1.095095 3.450371 5.984780 3.447368 5.985718 5.002928 2.183282 3.923914 7.895047 5.176483 9.389759 6.699707 5.411198 3.187526 0.000000 9.816846 2.932578 2.575294 4.381154 8.818200 6.434724 7.368298 4.616054 3.846978 2.172246 3.882904 5.059720 3.449739 1.094790 6.101841 3.461531 5.132179 6.078167 3.946022 2.190545 8.533558 5.947274 9.793598 7.023912 3.318388 5.430803 4.337906 0.000000 4.456239 5.008795 5.036674 6.168983 4.910807 10.168518 2.635652 8.946133 3.407972 5.823314 2.170350 3.928406 6.749696 5.965077 2.187944 7.794692 1.096716 3.460576 7.685663 7.001447 4.012758 10.009549 4.851691 11.161140 2.525976 5.022383 6.971303 5.572085 0.000000 5.543077 5.028167 6.194760 5.087880 2.201805 9.129832 2.742078 8.934171 3.421123 5.808598 3.943461 2.182759 5.878053 6.787174 2.180336 7.753230 3.453743 1.091250 6.911633 7.694597 2.757867 9.524993 4.268469 10.910913 5.037164 2.534970 5.432339 7.052625 4.356996 0.000000 11.628862 5.029594 6.200804 5.104460 9.133091 2.181879 8.901785 2.739328 5.802000 3.422646 6.762907 5.882856 2.184026 3.942830 7.727006 2.177787 7.664885 6.906361 1.090883 3.450869 9.474109 2.776046 10.864201 4.295580 7.023288 5.455547 2.534539 5.036667 8.519300 7.282252 0.000000 11.263726 5.001670 5.025152 6.164896 10.224245 4.899090 8.964326 2.639468 5.834199 3.406684 5.963724 6.776812 3.926818 2.168147 7.811234 2.189661 7.007439 7.716380 3.460574 1.097240 10.010010 4.040174 11.213009 4.791654 5.553955 7.002675 5.020862 2.522962 7.405583 8.557362 4.355563 0.000000 2.378755 6.586113 6.989297 7.407209 3.223545 11.144460 1.027620 10.287439 4.726385 7.368618 3.957354 4.539645 7.986604 7.740541 2.095178 9.198483 2.553142 3.391589 8.888820 8.664416 2.040169 11.157966 2.554493 12.325230 4.667505 5.521714 7.997755 7.559442 2.311288 3.755340 9.535739 9.164500 0.000000 12.583090 6.561977 6.961844 7.390331 11.185315 3.221894 10.282805 1.023223 7.359521 4.707211 7.714755 7.998655 4.522477 3.935685 9.193299 2.075166 8.644760 8.903367 3.378307 2.531751 11.141077 2.066365 12.342490 2.506600 7.516746 8.020487 5.504695 4.645359 9.135747 9.561603 3.744606 2.293248 10.589916 0.000000 2.441470 9.065400 9.730026 9.434014 2.706555 13.226827 3.192463 12.817790 7.203962 9.944966 6.846658 6.471634 10.268150 10.579757 4.495503 11.755828 5.547535 5.079577 11.186983 11.470491 2.164317 13.472702 1.099796 14.685294 7.712716 7.122297 10.001019 10.555603 5.539598 4.676576 11.617405 12.095966 3.297213 13.263033 0.000000 2.442178 9.081919 9.855879 9.575928 2.689244 12.340770 3.207534 11.991546 7.211366 9.628485 6.861491 6.481856 9.847033 10.173414 4.508572 11.068981 5.564951 5.091079 10.577173 10.879023 2.163019 12.561971 1.099545 13.675904 7.737799 7.140764 9.670451 10.246285 5.564320 4.690324 10.945162 11.456999 3.320298 12.414216 1.803717 0.000000 13.829214 8.756364 9.361095 9.437000 12.347449 3.183291 11.725106 2.756097 9.326282 6.874631 9.717458 9.720765 6.358368 6.311776 10.796148 4.125562 10.450837 10.457175 5.010387 4.949025 12.396224 2.188208 13.494902 1.105818 9.666658 9.671959 7.156549 7.084021 10.934243 10.942101 4.857864 4.756344 12.061794 2.552923 14.462325 13.368695 0.000000 14.827603 9.245877 10.016841 9.634229 12.903443 2.565746 12.546877 3.371995 9.957906 7.382336 10.565632 10.201462 6.582500 7.085515 11.563917 4.669487 11.354470 11.019738 5.172627 5.797185 13.116065 2.147259 14.293066 1.099009 10.607616 9.960962 7.190470 7.987231 11.966091 11.397728 4.681187 5.840519 13.003337 3.575751 15.204232 14.151606 1.792108 0.000000 14.877133 8.745385 9.250426 9.286323 13.213270 3.177565 12.566180 2.761507 9.655291 6.876613 10.156583 10.135072 6.347275 6.318492 11.496937 4.127689 11.076541 11.060510 4.998082 4.958443 13.302938 2.186922 14.508803 1.105834 10.019622 9.980519 7.129705 7.085106 11.621373 11.592083 4.832712 4.769530 12.941983 2.564705 15.427194 14.481629 1.791015 1.791687 0.000000 0.3069682 0.0701341 0.0636121 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= 253 253 254 255 255 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 16653 NPrTT= 83983 LenC2= 12470 LenP2D= 37725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.85D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 248 248 250 251 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1884.84565468534 -1884.61557050899 0.230084176354 -1885.30566465662 -0.690094147637 -1885.29419891506 0.011465741562 -1885.48293123237 -0.188732317308 -1885.55783148241 -0.074900250042 -1885.56017556678 -0.002344084370 -1885.56134702548 -0.001171458699 -1885.56141591509 -0.000068889610 -1885.56141828279 -0.000002367705 -1885.56134327376 0.000075009038 -1885.56134328264 -0.000000008879 -1885.56134358620 -0.000000303565 -1885.56134383076 -0.000000244554 -1885.56134387039 -0.000000039638 -1885.56134387194 -0.000000001542 -1885.56134387204 -0.000000000106 -1885.56134387219 -0.000000000145 -1885.56134387203 0.000000000159 -1885.56134387 19 1.880633167171e+03 -8.848186750140e+03 2.876415216135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.70675216e-01 -2.30508425e+00 -3.06423518e+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 33 34 35 36 37 38 39 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028251449 0.027278409 -0.025392901 0.004329301 -0.087435787 -0.037016572 -0.005270705 0.135733445 -0.113832449 -0.001633727 0.027828379 0.179798382 -0.016578230 -0.020560191 0.068609890 0.021467942 -0.021867169 0.067233002 -0.002343473 0.000094580 0.004747698 0.001519986 -0.000994090 0.005014398 0.046712774 -0.031340933 -0.012264602 -0.044946314 -0.036212167 -0.012937039 -0.006301836 0.009789705 -0.013317789 -0.007116761 -0.000464392 0.011777427 0.008096521 0.000679049 0.010995201 0.005723698 0.011241433 -0.013087965 0.015715410 -0.009237290 -0.011427042 -0.014561787 -0.008704016 -0.010797303 0.000533616 -0.001306903 0.003963138 0.002790969 -0.006492058 0.012878379 -0.002438830 -0.007988565 0.012202395 -0.000334801 -0.001916399 0.004728369 0.007037318 0.020378784 -0.064915125 -0.012217007 0.028281992 -0.064191103 -0.010518677 -0.036706549 0.020003869 -0.014936382 -0.013324278 -0.000664022 -0.000669406 0.000287332 0.001836347 -0.000259548 0.001311411 -0.000874708 0.000133438 0.001169410 -0.000360895 0.000767899 0.000194423 0.001941480 0.003274430 -0.000131246 -0.005266532 -0.001379867 0.002694549 -0.004357530 0.000899115 0.003185098 -0.004377033 -0.003628115 -0.000096498 -0.005676676 0.002504932 -0.001553481 0.003370802 -0.000935383 -0.001717441 0.001207822 -0.007525837 0.006219033 -0.004577302 -0.000291549 0.004290746 0.001114650 0.002816733 0.000275595 -0.004861426 0.002862790 0.002297368 0.000535688 -0.001550086 0.004818712 -0.001762923 0.179798382 0.030414807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1885.65027928825 -1885.65030664377 -0.000027355522 -1885.65030563368 0.000001010088 -1885.65030684189 -0.000001208212 -1885.65030690142 -0.000000059528 -1885.65030695333 -0.000000051909 -1885.65030695897 -0.000000005638 -1885.65030695912 -0.000000000154 -1885.65030695906 0.000000000065 -1885.65030695913 -0.000000000070 -1885.65030696 10 1.878439069687e+03 -8.706967428212e+03 2.807282773485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74384 1.22402 0.97427 1.01169 1.08539 0.92602 1.80181 1.80129 1.78409 0.22777 0.22782 0.22915 0.90644 0.90035 0.68162 0.97557 0.94960 0.61778 0.74101 1.22740 0.97771 1.00499 1.12045 0.66131 1.79796 1.79719 1.79665 0.20940 0.20910 0.20787 0.71002 0.70163 0.70867 0.50478 0.46378 0.29345 1.13285 0.85892 0.97790 1.01370 1.25477 0.99634 1.01183 0.50544 0.38214 0.40739 1.13286 0.85891 0.97885 1.01519 1.25713 1.20981 0.79391 0.50218 0.50284 0.27885 1.13255 0.85915 0.97635 0.86673 1.21401 1.12576 1.02967 0.41497 0.38929 0.23194 1.13253 0.85919 0.97472 0.86284 1.19634 1.14674 1.03337 0.40795 0.39908 0.23435 1.15913 0.83112 0.82518 0.73805 1.02337 1.07528 1.02694 0.23543 0.31482 0.21088 1.15915 0.83111 0.82422 0.74885 1.04208 1.06911 1.00800 0.25985 0.28997 0.21283 1.17444 0.81388 0.74443 0.58055 0.80404 0.84175 0.92502 0.06741 0.12681 0.01435 1.17443 0.81390 0.74365 0.57938 0.80940 0.84088 0.92406 0.09529 0.09792 0.01452 1.17438 0.81405 0.75514 0.54037 0.86744 0.83823 0.90895 0.04770 0.17708 0.08971 1.17439 0.81400 0.75452 0.56371 0.86903 0.80513 0.93773 0.05501 0.08625 0.17214 1.17439 0.81400 0.75448 0.56171 0.85501 0.82040 0.93606 0.08308 0.05798 0.17275 1.17438 0.81405 0.75496 0.53982 0.85147 0.85665 0.90664 0.06546 0.16652 0.08770 1.17441 0.81410 0.76836 0.31164 0.80438 0.82702 0.93363 -0.02111 0.06278 -0.18266 1.17442 0.81410 0.76925 0.30600 0.80532 0.82660 0.93044 0.00604 0.03544 -0.17394 1.17434 0.81409 0.74786 0.56374 0.88143 0.83519 0.90945 0.17131 0.17293 0.16077 1.17435 0.81406 0.75252 0.56062 0.87369 0.84429 0.90529 0.09515 0.19680 0.10910 1.17435 0.81406 0.75246 0.55935 0.85748 0.86280 0.90272 0.10918 0.18608 0.11044 1.17434 0.81410 0.74706 0.55793 0.87249 0.84886 0.90619 0.18988 0.15999 0.16026 1.17452 0.81421 0.79336 0.22183 0.84933 0.79218 0.84733 0.07046 0.13640 0.04490 1.17459 0.81418 0.79531 0.24610 0.83557 0.78505 0.84435 0.10060 0.12664 0.05685 1.17447 0.81399 0.73515 0.83936 0.93282 0.95876 0.70586 0.19197 0.23634 0.08039 1.17418 0.81430 0.72477 0.72769 0.88897 0.92613 0.92643 0.16969 0.21620 0.22834 0.50640 0.21129 0.50650 0.21478 0.50701 0.21721 0.50660 0.21168 0.51330 0.24779 0.50377 0.18118 0.50290 0.17806 0.51403 0.25599 0.48344 0.19086 0.49707 0.18867 0.50341 0.19430 0.50352 0.19495 0.50463 0.25665 0.50438 0.22234 0.50438 0.25478 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 34 35 36 37 38 39 Cl S O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.068534 0.866629 -0.541288 -0.530558 -0.240417 -0.247102 -0.440193 -0.445180 -0.092701 -0.093450 -0.213053 -0.231916 -0.229860 -0.217671 0.507460 0.506324 -0.431111 -0.325875 -0.328915 -0.431105 0.255483 0.220760 -0.669120 -0.796720 0.282305 0.278720 0.275777 0.281726 0.238909 0.315050 0.319035 0.229979 0.325699 0.314261 0.302297 0.301529 0.238719 0.273275 0.240831 0.00000 -4.39103464e-01 -1.82064994e+00 -2.89825762e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1161 -4.6276 -7.3666 8.7709 -114.3280 -179.9173 -154.5052 3.9241 18.4049 -0.7346 35.2555 -30.3338 -4.9217 3.9241 18.4049 -0.7346 -236.5984 -107.2249 43.0854 -11.8403 -55.0281 -124.7515 -75.7363 0.0204 -17.8215 -32.8415 -14714.7256 -3288.5901 -1447.6676 312.2491 1509.7058 175.2831 -184.5599 625.1459 -301.5087 -3170.0385 -3165.2968 -828.6601 154.5834 262.5146 150.8729 0 -1885.650307 5.382E-9 6.102E-5 26.211623,-22.5524572,-3.6591657,2.9175012,13.6836077,-0.5461943 C01 [X(C16H15Cl1N2O4S1)] -0.4391035 -1.8206499 -2.8982576 @ 0.000051886 -0.000003427 -0.000064271 -0.000015099 0.000260610 0.000077673 0.000002879 -0.000065179 0.000040271 -0.000002196 -0.000009346 -0.000044197 0.000032905 0.000006579 -0.000082066 -0.000050513 0.000054642 -0.000045609 0.000009330 0.000010770 -0.000031209 -0.000109729 -0.000054738 0.000000342 0.000224030 -0.000148029 -0.000065549 -0.000208786 -0.000166460 -0.000055510 -0.000088840 0.000062789 0.000033274 -0.000080250 0.000060904 0.000032147 0.000078644 0.000052897 0.000034563 0.000088450 0.000061296 0.000029701 -0.000101649 0.000027185 0.000041801 0.000112944 0.000077484 0.000060589 0.000070018 -0.000042588 -0.000027918 0.000021971 -0.000015735 -0.000006101 -0.000050898 -0.000027136 -0.000036043 -0.000070592 -0.000045397 -0.000036172 0.000026404 -0.000023471 0.000063702 0.000093556 -0.000113904 -0.000016155 -0.000066501 -0.000009836 0.000108368 0.000049509 0.000083665 0.000036511 0.000007959 0.000002989 0.000005789 0.000008154 -0.000011268 -0.000004826 -0.000008380 -0.000005325 -0.000005569 -0.000006830 -0.000001857 0.000000940 -0.000000081 0.000003540 0.000007081 -0.000006577 0.000004057 -0.000009322 -0.000006442 -0.000009123 -0.000005104 0.000004213 0.000003869 0.000002229 -0.000025992 0.000011745 0.000016707 0.000014916 0.000022614 -0.000000173 0.000026045 -0.000009872 -0.000016976 0.000026861 -0.000012882 -0.000019960 -0.000013283 -0.000005793 -0.000003903 -0.000014487 -0.000011284 -0.000001407 -0.000023552 -0.000014989 -0.000013649 351.70019999999977 AuxInfo=1/0/N:24,19,20,17,18,13,14,11,12,23,22,16,15,10,9,21,1,8,7,6,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:39ClSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;s2;s9;s9;s10;s10;s7;s8;s11s15;s12s15;s13s16;s14s16;s5s7;s6s8;s1s21;s22;s11;s12;s13;s14;s17;s18;s19;s20;s7;s8;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000227827 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H15ClN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.70019999999977 0 1 AuxInfo=1/0/N:24,19,20,17,18,13,14,11,12,23,22,16,15,10,9,21,1,8,7,6,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:39ClSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;s2;s9;s9;s10;s10;s7;s8;s11s15;s12s15;s13s16;s14s16;s5s7;s6s8;s1s21;s22;s11;s12;s13;s14;s17;s18;s19;s20;s7;s8;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13573.inp" -scrdir="/scratch/" chk=000227827-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 000227827 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 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000230 0.000066 0.035906 0.014964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.742473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2135.5952964215 286 660 286 95 95 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 39 39 39 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 0 0 0 0 0 0 351.70019999999977 AuxInfo=1/0/N:24,19,20,17,18,13,14,11,12,23,22,16,15,10,9,21,1,8,7,6,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:39ClSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;s2;s9;s9;s10;s10;s7;s8;s11s15;s12s15;s13s16;s14s16;s5s7;s6s8;s1s21;s22;s11;s12;s13;s14;s17;s18;s19;s20;s7;s8;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.962756 0.000000 9.337246 1.640663 0.000000 9.732849 1.637564 2.890795 0.000000 4.075650 7.083481 8.082909 7.265069 0.000000 13.096823 7.064319 8.067247 7.259493 10.790588 0.000000 3.022662 6.096641 6.712318 6.754375 2.361371 10.574275 0.000000 12.315496 6.095721 6.711535 6.761243 10.616723 2.349477 9.889866 0.000000 7.095236 1.892483 2.828777 2.833747 5.316377 7.784046 4.204898 6.900076 0.000000 9.686067 1.889093 2.828877 2.837098 7.805552 5.298958 6.892699 4.207646 3.020010 0.000000 6.316406 2.838655 3.067626 4.074237 5.407659 8.588999 3.725518 7.418465 1.404152 3.810818 0.000000 6.786664 2.845564 4.086627 3.102581 4.279507 7.897325 3.766305 7.406882 1.402882 3.789620 2.468267 0.000000 10.236828 2.845784 4.092097 3.115978 7.902650 4.260945 7.381640 3.767174 3.781891 1.403259 4.801773 4.093866 0.000000 10.005486 2.833826 3.061072 4.072247 8.630171 5.390161 7.428756 3.727451 3.820616 1.404167 4.168268 4.821932 2.467545 0.000000 4.384626 4.676358 5.359747 5.368146 3.009674 9.507356 1.421922 8.772418 2.784362 5.531903 2.454844 2.444719 6.070800 6.137329 0.000000 11.329120 4.677995 5.362468 5.377773 9.543671 2.989872 8.769842 1.419492 5.539363 2.789542 6.128000 6.093608 2.447459 2.458759 7.574860 0.000000 4.909490 4.149115 4.452219 5.196964 4.407530 9.416148 2.425478 8.350416 2.409373 5.027748 1.407048 2.831786 5.859488 5.379817 1.422792 7.135795 0.000000 5.503207 4.163577 5.215248 4.485600 2.920853 8.794037 2.495506 8.344716 2.422672 5.019600 2.852358 1.410479 5.302306 5.907514 1.422494 7.111728 2.468480 0.000000 11.050818 4.162739 5.218573 4.496998 8.806498 2.902413 8.321383 2.496547 5.015046 2.423555 5.886637 5.309848 1.410110 2.852126 7.092393 1.423930 6.872485 6.391417 0.000000 10.833977 4.144099 4.446039 5.196294 9.460985 4.390935 8.358945 2.427196 5.036199 2.408900 5.375047 5.882518 2.829670 1.406597 7.144180 1.424504 6.462553 6.896104 2.466976 0.000000 2.908458 7.072892 7.859702 7.508520 1.267572 11.106465 1.379681 10.674203 5.204300 7.826067 4.963612 4.451220 8.122415 8.482329 2.520563 9.598306 3.750340 3.045207 9.025193 9.346673 0.000000 13.115466 7.100570 7.888888 7.544304 11.162241 1.262959 10.688924 1.403975 7.857611 5.235082 8.494836 8.170242 4.478663 4.993355 9.618704 2.546389 9.357458 9.067953 3.072669 3.778644 11.340795 0.000000 1.897638 8.514435 9.190113 9.013630 2.385752 12.395996 2.488027 11.929510 6.628022 9.243554 6.211916 5.964600 9.574078 9.802056 3.862551 10.914742 4.882201 4.565821 10.418661 10.625435 1.532729 12.591200 0.000000 14.195173 8.497615 9.157490 9.021050 12.450940 2.456076 11.919361 2.453556 9.237355 6.612852 9.765171 9.601411 5.967537 6.175693 10.907288 3.836360 10.592402 10.445196 4.572855 4.838497 12.579609 1.527888 13.760637 0.000000 6.946653 2.938361 2.587825 4.388009 6.451865 8.768187 4.614274 7.344506 2.172459 3.831583 1.094709 3.450186 5.036914 3.870847 3.457951 6.080896 2.190528 3.946143 6.050925 5.113433 5.918198 8.534326 7.069760 9.732517 0.000000 7.687608 2.948862 4.415580 2.644545 4.736648 7.538857 4.673089 7.323184 2.170548 3.793376 3.450004 1.095067 3.781193 5.029898 3.446124 6.019026 3.925945 2.185432 5.025664 6.014573 5.153723 7.957311 6.686268 9.441242 4.336799 0.000000 10.228499 2.953876 4.427573 2.667619 7.525390 4.716324 7.285612 4.672150 3.780270 2.172008 5.007659 3.768142 1.095095 3.450370 5.984779 3.447368 5.985717 5.002927 2.183282 3.923914 7.895046 5.176483 9.389759 6.699707 5.411197 3.187526 0.000000 9.816846 2.932578 2.575294 4.381154 8.818200 6.434725 7.368298 4.616054 3.846978 2.172246 3.882904 5.059720 3.449739 1.094791 6.101841 3.461531 5.132179 6.078167 3.946023 2.190545 8.533557 5.947274 9.793598 7.023912 3.318388 5.430803 4.337906 0.000000 4.456239 5.008795 5.036675 6.168983 4.910807 10.168519 2.635652 8.946133 3.407973 5.823314 2.170351 3.928407 6.749696 5.965078 2.187944 7.794692 1.096717 3.460576 7.685664 7.001447 4.012758 10.009550 4.851691 11.161141 2.525976 5.022383 6.971303 5.572085 0.000000 5.543077 5.028167 6.194760 5.087880 2.201805 9.129833 2.742078 8.934171 3.421123 5.808598 3.943461 2.182759 5.878053 6.787174 2.180337 7.753230 3.453743 1.091251 6.911633 7.694597 2.757867 9.524994 4.268469 10.910913 5.037164 2.534969 5.432339 7.052625 4.356997 0.000000 11.628862 5.029594 6.200805 5.104461 9.133091 2.181878 8.901785 2.739328 5.802000 3.422646 6.762907 5.882857 2.184026 3.942829 7.727005 2.177787 7.664885 6.906361 1.090882 3.450869 9.474109 2.776047 10.864201 4.295579 7.023288 5.455548 2.534539 5.036667 8.519300 7.282252 0.000000 11.263726 5.001670 5.025153 6.164896 10.224245 4.899089 8.964326 2.639467 5.834199 3.406684 5.963724 6.776812 3.926818 2.168147 7.811234 2.189661 7.007439 7.716380 3.460574 1.097239 10.010009 4.040174 11.213010 4.791654 5.553955 7.002675 5.020861 2.522962 7.405584 8.557362 4.355563 0.000000 2.378755 6.586113 6.989297 7.407208 3.223545 11.144460 1.027619 10.287439 4.726385 7.368617 3.957354 4.539644 7.986604 7.740541 2.095178 9.198484 2.553142 3.391589 8.888821 8.664415 2.040168 11.157966 2.554493 12.325230 4.667504 5.521713 7.997755 7.559442 2.311288 3.755340 9.535739 9.164500 0.000000 12.583091 6.561977 6.961844 7.390332 11.185316 3.221894 10.282806 1.023223 7.359522 4.707212 7.714755 7.998656 4.522477 3.935685 9.193300 2.075167 8.644760 8.903367 3.378308 2.531751 11.141077 2.066365 12.342491 2.506600 7.516746 8.020488 5.504696 4.645360 9.135748 9.561603 3.744607 2.293248 10.589916 0.000000 2.441471 9.065400 9.730027 9.434014 2.706555 13.226828 3.192463 12.817790 7.203962 9.944966 6.846659 6.471634 10.268150 10.579758 4.495503 11.755828 5.547536 5.079577 11.186983 11.470491 2.164317 13.472702 1.099796 14.685294 7.712716 7.122296 10.001019 10.555603 5.539599 4.676576 11.617405 12.095967 3.297213 13.263034 0.000000 2.442177 9.081919 9.855879 9.575927 2.689244 12.340771 3.207534 11.991545 7.211366 9.628484 6.861491 6.481855 9.847033 10.173414 4.508572 11.068981 5.564950 5.091079 10.577173 10.879022 2.163018 12.561971 1.099544 13.675903 7.737799 7.140763 9.670450 10.246284 5.564319 4.690324 10.945162 11.456999 3.320297 12.414216 1.803717 0.000000 13.829214 8.756364 9.361095 9.437000 12.347449 3.183291 11.725106 2.756097 9.326282 6.874631 9.717458 9.720765 6.358369 6.311776 10.796147 4.125562 10.450836 10.457175 5.010387 4.949025 12.396224 2.188208 13.494902 1.105818 9.666658 9.671960 7.156549 7.084021 10.934243 10.942101 4.857864 4.756344 12.061794 2.552923 14.462325 13.368694 0.000000 14.827603 9.245876 10.016840 9.634229 12.903443 2.565745 12.546876 3.371995 9.957906 7.382336 10.565632 10.201462 6.582500 7.085515 11.563916 4.669487 11.354469 11.019738 5.172626 5.797185 13.116064 2.147258 14.293066 1.099009 10.607615 9.960962 7.190470 7.987231 11.966091 11.397728 4.681187 5.840518 13.003336 3.575750 15.204232 14.151606 1.792108 0.000000 14.877134 8.745385 9.250427 9.286323 13.213270 3.177564 12.566180 2.761508 9.655291 6.876613 10.156583 10.135072 6.347275 6.318492 11.496937 4.127689 11.076540 11.060510 4.998082 4.958443 13.302938 2.186921 14.508803 1.105834 10.019622 9.980520 7.129705 7.085106 11.621374 11.592083 4.832712 4.769530 12.941983 2.564705 15.427195 14.481629 1.791015 1.791687 0.000000 C16H15ClN2O4S 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 0 0 0 0 0 0 351.70019999999977 AuxInfo=1/0/N:24,19,20,17,18,13,14,11,12,23,22,16,15,10,9,21,1,8,7,6,5,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:39ClSO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;s2;s9;s9;s10;s10;s7;s8;s11s15;s12s15;s13s16;s14s16;s5s7;s6s8;s1s21;s22;s11;s12;s13;s14;s17;s18;s19;s20;s7;s8;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3069682 0.0701341 0.0636121 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= 16653 NPrTT= 83983 LenC2= 12470 LenP2D= 37725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.85D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 248 248 250 250 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1884.87412710092 -1883.89881490004 0.975312200881 -1885.17593404096 -1.277119140920 -1884.96775489142 0.208179149538 -1885.56120007829 -0.593445186872 -1885.60119544942 -0.039995371128 -1885.64124902548 -0.040053576056 -1885.64906613673 -0.007817111255 -1885.64983212667 -0.000765989937 -1885.65005817994 -0.000226053269 -1885.65006914206 -0.000010962117 -1885.65007273815 -0.000003596091 -1885.65028455835 -0.000211820199 -1885.65028486316 -0.000000304819 -1885.65028467264 0.000000190524 -1885.65028492681 -0.000000254169 -1885.65028496629 -0.000000039481 -1885.65028496900 -0.000000002706 -1885.65028496923 -0.000000000230 -1885.65028496935 -0.000000000120 -1885.65028496929 0.000000000059 -1885.65028497 21 1.878439016182e+03 -8.706967223053e+03 2.807282625481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034050. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 5.70D+02 1.23D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.65D+02 3.63D+00. 117 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 1.34D+00 2.16D-01. 117 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.73D-03 4.29D-03. 102 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 2.61D-07 4.75D-05. 17 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.83D-11 5.94D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 8.36D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 590 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.544 8.833 195.588 2.132 -13.946 225.035 473.382 9.783 350.412 -8.219 -60.112 596.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3807.300S Sun Jan 7 10:20:35 2018 -100.72417 -88.28899 -18.77395 -18.75955 -18.75543 -18.75531 -14.07443 -14.06538 -10.04351 -10.02975 -9.98985 -9.98755 -9.98338 -9.95883 -9.95608 -9.94255 -9.94140 -9.94006 -9.93953 -9.93818 -9.93666 -9.93070 -9.92539 -9.92168 -9.20278 -7.88093 -7.02832 -7.01551 -7.01432 -5.90077 -5.89883 -5.89806 -0.98763 -0.97351 -0.96002 -0.89851 -0.88693 -0.86951 -0.81288 -0.80522 -0.79745 -0.73214 -0.72111 -0.71113 -0.70770 -0.68797 -0.67373 -0.64401 -0.60669 -0.59845 -0.59026 -0.56993 -0.54343 -0.53846 -0.52085 -0.51292 -0.49232 -0.46445 -0.45769 -0.45225 -0.44595 -0.43603 -0.42756 -0.42678 -0.42196 -0.41821 -0.40722 -0.40285 -0.40216 -0.39550 -0.38868 -0.38402 -0.38121 -0.37696 -0.37114 -0.36777 -0.36390 -0.35072 -0.33938 -0.33804 -0.33413 -0.30509 -0.30074 -0.29553 -0.28366 -0.25840 -0.25500 -0.24574 -0.24005 -0.23434 -0.23284 -0.23220 -0.23014 -0.22358 -0.21844 -0.09308 -0.07843 -0.07072 -0.06440 -0.06189 -0.06165 -0.04046 -0.03201 0.00169 0.01019 0.01274 0.02877 0.05106 0.06664 0.07481 0.07860 0.08547 0.09067 0.09652 0.11298 0.11623 0.11842 0.12670 0.13488 0.14305 0.14561 0.15406 0.15873 0.15902 0.16291 0.16343 0.16868 0.17530 0.19026 0.19809 0.20534 0.20968 0.23218 0.23437 0.24301 0.24377 0.25102 0.25326 0.25656 0.25777 0.26441 0.27056 0.27408 0.27682 0.28507 0.29505 0.29832 0.30230 0.30864 0.31338 0.31653 0.31967 0.32364 0.32758 0.33780 0.34564 0.35214 0.35366 0.36074 0.36512 0.36962 0.37810 0.38099 0.38669 0.39081 0.40771 0.40902 0.41166 0.41568 0.41788 0.41958 0.43954 0.45558 0.46067 0.46292 0.47221 0.47930 0.48494 0.48720 0.49456 0.50266 0.52642 0.55448 0.55836 0.57302 0.57575 0.58483 0.59089 0.59897 0.60198 0.60356 0.60747 0.62193 0.63442 0.64295 0.64380 0.66314 0.67539 0.69346 0.70553 0.71632 0.72147 0.73225 0.74850 0.75937 0.77226 0.77836 0.78361 0.79067 0.79880 0.80642 0.81241 0.81470 0.84020 0.85604 0.86599 0.87790 0.88053 0.90529 0.91035 0.91637 0.92441 0.93582 0.94219 0.96392 0.98146 1.00442 1.01865 1.02384 1.03282 1.03426 1.03737 1.05034 1.06074 1.06603 1.10337 1.11729 1.13897 1.18173 1.18604 1.21422 1.21598 1.27734 1.28145 1.33971 1.36010 1.36663 1.38459 1.44259 1.44753 1.45930 1.53013 1.65485 1.65913 5.06916 5.12063 5.18247 5.86559 5.88572 5.90265 7.47406 8.67212 22.24772 22.28009 22.37016 22.39002 22.51085 22.53765 22.54674 22.55079 22.55278 22.59302 22.59902 22.61956 22.68741 22.69626 22.74311 22.76359 31.46740 31.47061 41.44703 41.45419 41.51216 41.52172 191.73422 217.55122 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 34 35 36 37 38 39 Cl S O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.068572 0.866756 -0.541278 -0.530581 -0.240416 -0.247124 -0.440293 -0.445191 -0.092724 -0.093278 -0.213255 -0.231874 -0.229895 -0.217891 0.507609 0.506315 -0.431047 -0.326018 -0.328962 -0.431019 0.255507 0.220856 -0.669014 -0.796764 0.282351 0.278726 0.275811 0.281754 0.238887 0.315074 0.319005 0.229944 0.325705 0.314267 0.302275 0.301505 0.238728 0.273281 0.240840 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 S O O O O N N C C C C C C C C C C C C C C C C -0.068572 0.866756 -0.541278 -0.530581 -0.240416 -0.247124 -0.114588 -0.130924 -0.092724 -0.093278 0.069096 0.046853 0.045917 0.063862 0.507609 0.506315 -0.192161 -0.010944 -0.009957 -0.201075 0.255507 0.220856 -0.065235 -0.043915 0.00000 -1.67069960e-01 -2.46901887e+00 -2.40490482e+00 3.41543661e+02 8.83324432e+00 1.95588042e+02 2.13238770e+00 -1.39455226e+01 2.25034664e+02 -85.0160 -2.6621 -0.0013 -0.0006 0.0019 2.4918 3.6501 13.3426 21.3388 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -85.0120 13.2854 21.2049 26.6480 45.8707 58.7506 72.9550 74.3784 79.2738 86.5749 97.8123 131.3605 142.1326 160.0927 183.0733 187.7885 208.1737 237.0562 277.6893 307.2089 320.9627 330.0460 354.6092 363.2114 383.1776 409.9597 413.2443 414.3043 421.3445 460.1913 508.4739 525.4555 535.3756 559.9640 572.1965 582.8987 618.5192 620.1790 649.5069 672.6444 679.6309 684.2078 730.2038 731.5480 742.7307 780.8538 817.2995 836.5650 839.3503 843.6540 869.1886 875.1721 906.7480 920.2360 930.3152 942.2258 960.6882 965.5388 982.6945 990.1553 992.5592 995.4224 998.3288 1032.6462 1052.7314 1058.6683 1118.0179 1122.9110 1152.7694 1180.3979 1184.7850 1208.9026 1217.4434 1258.4554 1262.7543 1267.4353 1293.8491 1298.9006 1369.0947 1377.6536 1384.2544 1403.3634 1405.1746 1420.0710 1446.9665 1467.4037 1476.2496 1478.7875 1505.4260 1532.4780 1596.5523 1598.1124 1601.5210 1605.1925 1613.5554 1640.5214 2989.1142 3071.3070 3073.9673 3121.9349 3127.9732 3138.8914 3153.5752 3153.9369 3156.0962 3159.7093 3162.2000 3195.2316 3198.0571 3451.8698 3521.2182 1.0355 9.1148 7.4404 5.4453 5.3930 4.0288 5.8586 5.3303 7.6098 3.3862 7.6382 11.0209 5.1846 7.2169 6.6285 8.0940 7.2727 9.2081 7.6542 5.4482 8.7599 6.4831 6.2655 4.8600 8.3909 6.3213 2.9498 3.0216 7.9693 7.1767 4.3526 3.1650 3.2897 4.9780 3.0309 2.9160 7.0832 7.0411 1.1900 6.2533 6.5035 6.4175 2.1454 3.4133 1.4498 13.8364 4.5309 1.4072 4.5759 1.4019 1.4604 1.4844 1.7264 12.3601 7.1387 6.5198 1.3785 1.3913 1.9412 3.6348 4.3863 1.3502 1.3457 1.6714 2.4007 2.4341 1.3003 1.3074 1.1109 1.1282 1.1256 4.1637 3.4593 1.2344 1.8773 1.8204 1.4130 1.4030 3.9892 1.2574 5.0788 4.4148 4.8892 1.1042 1.1288 1.0466 2.3576 2.3531 2.0460 2.2742 6.5814 6.1013 5.6092 5.5223 5.8315 5.1641 1.0385 1.0565 1.0983 1.0899 1.0901 1.0979 1.1093 1.0911 1.0911 1.0951 1.0953 1.0952 1.0950 1.0766 1.0765 0.0044 0.0009 0.0020 0.0023 0.0067 0.0082 0.0184 0.0174 0.0282 0.0150 0.0431 0.1120 0.0617 0.1090 0.1309 0.1682 0.1857 0.3049 0.3478 0.3029 0.5317 0.4161 0.4642 0.3778 0.7259 0.6260 0.2968 0.3056 0.8336 0.8955 0.6630 0.5149 0.5555 0.9197 0.5847 0.5837 1.5966 1.5956 0.2958 1.6670 1.7699 1.7701 0.6740 1.0762 0.4712 4.9707 1.7832 0.5803 1.8994 0.5879 0.6501 0.6699 0.8363 6.1669 3.6403 3.4103 0.7496 0.7642 1.1045 2.0996 2.5460 0.7882 0.7902 1.0501 1.5675 1.6074 0.9576 0.9713 0.8697 0.9261 0.9309 3.5852 3.0209 1.1519 1.7636 1.7230 1.3937 1.3946 4.4056 1.4061 5.7338 5.1227 5.6878 1.3120 1.3925 1.3279 3.0271 3.0319 2.7319 3.1467 9.8840 9.1809 8.4765 8.3835 8.9454 8.1886 5.4669 5.8720 6.1146 6.2586 6.2840 6.3733 6.5001 6.3945 6.4035 6.4417 6.4529 6.5878 6.5984 7.5578 7.8642 0.0499 0.0429 0.4755 4.5783 3.2824 0.7060 4.8246 0.9026 2.0697 15.5691 1.7136 3.0609 3.8225 1.0250 2.4405 0.5518 7.5245 21.3672 13.6922 12.2772 10.6176 2.2640 6.4744 12.1694 0.9103 0.0050 0.0064 0.1216 5.3374 29.3118 17.5616 47.7739 118.5954 138.9149 31.2856 3.7594 2.0743 3.8054 61.2266 1.7082 27.4364 77.6805 15.0145 2.4594 27.5466 109.5599 7.8768 23.0132 11.5631 29.1253 29.6879 62.3087 12.7350 60.0885 13.2930 1.1868 3.8314 0.6725 21.7034 8.9895 0.1719 2.2693 3.3050 8.2569 70.5720 18.2539 3.1931 24.1212 0.4625 56.9105 4.2569 8.1772 62.8697 20.6887 65.0056 19.8696 54.3943 13.8587 229.4763 84.3065 125.3055 10.6508 29.4313 16.6219 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