Gaussian 09 GINC-KIMIK2027 CBGUSER 000249586 EM64L-G09RevD.01 3-Feb-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 392.6446999999997 0 1 AuxInfo=1/0/N:10,13,11,14,12,15,16,19,17,20,18,21,25,7,8,9,22,23,24,6,1,2,3,5,4/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(14,15,16)(17,18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:37ClClClSN1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s8;s9;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16s19;s2s17s20;s3s18s21;s4s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28758.inp" -scrdir="/scratch/" chk=000249586.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 000249586 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 35 35 35 32 14 12 12 12 12 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 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 2 0 0 0 0 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 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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 6 25 25 7 8 9 10 13 11 14 12 15 16 26 17 27 18 28 19 29 20 30 21 31 22 32 23 33 24 34 22 35 23 36 24 37 1.7231 1.7229 1.7227 1.8657 1.692 1.1547 1.5133 1.5099 1.5178 1.4062 1.4054 1.4038 1.4083 1.4037 1.4088 1.3962 1.0913 1.398 1.0927 1.3972 1.0928 1.3971 1.0925 1.3948 1.0936 1.396 1.0943 1.3968 1.0911 1.3951 1.0906 1.3961 1.0908 1.3956 1.0905 1.398 1.0909 1.3972 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 7 7 8 6 6 10 6 6 11 6 6 12 7 7 16 8 8 17 9 9 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 23 12 12 24 13 13 22 14 14 23 15 15 24 1 1 16 2 2 17 3 3 18 4 6 6 6 6 6 6 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 24 24 24 25 7 8 9 8 9 9 10 13 13 11 14 14 12 15 15 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 24 34 34 22 35 35 23 36 36 24 37 37 16 19 19 17 20 20 18 21 21 106.112 108.2248 109.1636 97.9967 113.3254 112.8943 113.9428 120.6589 120.3142 119.0061 120.8002 120.0193 119.171 121.421 119.211 119.3679 120.7507 120.955 118.2903 120.713 120.5971 118.6898 120.5899 120.5487 118.8603 120.8433 120.5299 118.626 120.6876 120.4973 118.8146 120.5101 120.8968 118.5804 118.9187 120.4666 120.6146 118.8614 120.475 120.6634 118.8988 120.4904 120.6108 118.8329 120.5201 120.647 118.8622 120.5879 120.5494 118.8842 120.5433 120.5724 119.1797 119.1981 121.6211 119.2002 119.1046 121.6945 119.1604 119.1129 121.7253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 4 4 25 25 5 5 1 1 -1 -2 182.5059 estimate D2E/DX2|estimate D2E/DX2 176.7247 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 D89 D90 D91 D92 D93 25 25 25 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 13 13 6 6 10 10 6 6 14 14 6 6 11 11 6 6 15 15 6 6 12 12 7 7 26 26 8 8 27 27 9 9 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 24 7 8 9 10 13 10 13 10 13 11 14 11 14 11 14 12 15 12 15 12 15 16 26 16 26 19 29 19 29 17 27 17 27 20 30 20 30 18 28 18 28 21 31 21 31 22 32 22 32 23 33 23 33 24 34 24 34 22 35 22 35 23 36 23 36 24 37 24 37 1 19 1 19 2 20 2 20 3 21 3 21 1 16 1 16 2 17 2 17 3 18 3 18 -83.4968 40.2654 159.1254 54.1354 -127.5385 -67.0856 111.2405 161.475 -20.1989 -136.4178 44.7085 -15.7264 165.3998 115.1938 -63.6799 -126.9088 52.9495 119.3786 -60.7631 -11.7531 168.1052 -179.8145 0.9273 1.8378 -177.4205 179.9217 -0.3925 -1.7247 177.9611 -179.9544 -0.0768 -1.0712 178.8064 -179.9445 0.3236 1.1635 -178.5685 178.494 -1.8927 -1.364 178.2493 -178.0722 3.2433 1.789 -176.8955 -0.7086 179.3236 178.5691 -1.3987 0.3176 -179.5494 -179.5624 0.5707 0.0669 -179.8691 -179.5528 0.5111 0.4842 -179.571 -179.2075 0.7374 -0.4979 179.2396 179.2385 -1.024 -0.9022 179.2523 177.8124 -2.0331 179.8172 -0.5748 -0.2151 179.3929 -179.9454 0.3693 -0.0788 -179.764 -179.5913 0.8474 0.3447 -179.2166 -179.7059 0.6862 0.3493 -179.2586 -179.9645 -0.279 0.2979 179.9834 -179.9916 -0.4301 -0.1461 179.4154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89810 LenC2= 15002 LenP2D= 46216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.60D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00679 0.00843 0.01235 0.01493 0.01772 0.01818 0.02012 0.02042 0.02048 0.02080 0.02083 0.02086 0.02104 0.02111 0.02116 0.02123 0.02131 0.02133 0.02133 0.02134 0.02135 0.02136 0.02136 0.02137 0.02140 0.02141 0.02154 0.02184 0.02271 0.02326 0.03164 0.05056 0.05236 0.09128 0.11034 0.11861 0.15216 0.15991 0.15998 0.16000 0.16002 0.16003 0.16006 0.16022 0.16032 0.16041 0.16070 0.16142 0.16346 0.20402 0.21436 0.21997 0.22015 0.22024 0.23075 0.23155 0.23570 0.24302 0.24416 0.24800 0.24999 0.25001 0.25002 0.27623 0.28899 0.31251 0.31638 0.32723 0.33252 0.33276 0.33799 0.34158 0.34374 0.34493 0.34575 0.34691 0.34710 0.34716 0.34732 0.34750 0.34926 0.34944 0.35228 0.36613 0.37673 0.41594 0.41674 0.41815 0.41988 0.42310 0.42560 0.45037 0.45208 0.45453 0.45720 0.46045 0.46163 0.46193 0.46208 0.46288 0.46411 0.46827 0.50258 1.22805 RFO step: Lambda=-6.15299319D-08. 1 2 0.00065778 0.00000017 0.00000021 0.00000019 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 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 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 D89 D90 D91 D92 D93 3.43826 3.43737 3.43750 3.97096 3.27406 2.27128 2.88955 2.88564 2.89376 2.68943 2.68189 2.68132 2.68779 2.67907 2.69022 2.66016 2.06746 2.67036 2.06626 2.67038 2.06594 2.67131 2.06593 2.66011 2.06938 2.66148 2.07124 2.66495 2.06645 2.65631 2.06649 2.65761 2.06656 2.65600 2.06675 2.66458 2.06641 2.66417 2.06644 1.79909 1.86306 1.86826 1.72655 1.99203 1.99081 1.99310 2.10300 2.11730 2.06142 2.10930 2.10799 2.06374 2.12483 2.09295 2.06499 2.11792 2.09790 2.06734 2.11438 2.09825 2.07051 2.11320 2.09713 2.07283 2.11641 2.09954 2.06717 2.11782 2.08608 2.07912 2.11743 2.09179 2.07397 2.07539 2.10303 2.10476 2.07613 2.10312 2.10393 2.07708 2.10290 2.10320 2.07569 2.10308 2.10441 2.07395 2.10589 2.10330 2.07284 2.10654 2.10381 2.08093 2.08297 2.11928 2.08225 2.08061 2.12032 2.08205 2.08045 2.12068 3.17474 3.10982 -1.37557 0.76429 2.83811 1.03515 -2.16575 -1.02516 2.05712 2.92302 -0.27788 -2.40718 0.80617 -0.34984 2.86351 1.98410 -1.08574 -2.22571 0.94729 2.08655 -1.02364 -0.24796 2.92504 3.10918 -0.04119 0.02503 -3.12535 -3.09949 0.02942 -0.01584 3.11308 -3.07543 0.05557 -0.00382 3.12718 3.08029 -0.08075 0.00862 3.13076 -3.11623 0.01633 -0.00556 3.12700 3.12806 -0.01585 0.01681 -3.12710 -0.01578 3.12536 3.13445 -0.00760 -0.00176 3.14124 -3.13292 0.01008 -0.00696 3.13459 -3.13964 0.00191 -0.00228 3.13700 -3.13142 0.00785 -0.00769 3.12377 -3.12990 0.00155 -0.01512 3.12828 3.12876 -0.01102 -3.14117 -0.00324 0.00087 3.13880 -3.13620 0.00279 0.00399 -3.14021 -3.13482 0.00882 0.00682 -3.13272 -3.13313 0.01213 0.01078 -3.12715 3.14085 0.00186 0.00938 -3.12961 -3.13748 0.00206 0.00230 -3.14134 0.00002 0.00002 0.00001 0.00000 -0.00010 -0.00006 0.00003 0.00002 -0.00003 0.00000 0.00003 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 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0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00003 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00033 0.00007 0.00052 0.00060 0.00055 0.00022 0.00042 0.00001 0.00021 -0.00005 0.00015 -0.00068 -0.00043 -0.00072 -0.00047 -0.00058 -0.00034 0.00038 0.00002 0.00065 0.00030 0.00054 0.00019 0.00024 0.00017 0.00005 -0.00003 -0.00018 -0.00033 0.00001 -0.00013 0.00012 -0.00002 -0.00012 -0.00025 -0.00011 -0.00007 0.00013 0.00017 -0.00028 -0.00055 0.00007 -0.00020 0.00030 0.00023 -0.00004 -0.00011 -0.00003 -0.00007 0.00004 0.00000 0.00000 0.00002 0.00013 0.00015 -0.00012 -0.00004 0.00014 0.00023 -0.00010 0.00001 0.00005 0.00016 -0.00002 -0.00009 -0.00006 -0.00013 0.00007 -0.00001 0.00013 0.00006 -0.00013 -0.00005 -0.00009 -0.00001 0.00008 0.00012 0.00006 0.00010 0.00017 0.00014 0.00009 0.00006 0.00019 0.00012 0.00009 0.00001 -0.00008 -0.00011 0.00000 -0.00004 -0.00014 -0.00012 -0.00007 -0.00004 3.43834 3.43745 3.43756 3.97091 3.27372 2.27120 2.88965 2.88566 2.89369 2.68943 2.68196 2.68141 2.68778 2.67909 2.69026 2.66018 2.06749 2.67037 2.06627 2.67040 2.06596 2.67131 2.06594 2.66015 2.06940 2.66147 2.07126 2.66496 2.06645 2.65636 2.06649 2.65765 2.06657 2.65606 2.06675 2.66458 2.06642 2.66423 2.06644 1.79919 1.86287 1.86850 1.72638 1.99208 1.99090 1.99304 2.10303 2.11726 2.06143 2.10924 2.10805 2.06372 2.12484 2.09291 2.06503 2.11789 2.09792 2.06735 2.11440 2.09820 2.07054 2.11321 2.09711 2.07283 2.11644 2.09944 2.06724 2.11783 2.08607 2.07912 2.11739 2.09178 2.07401 2.07541 2.10303 2.10475 2.07610 2.10315 2.10393 2.07704 2.10292 2.10323 2.07563 2.10315 2.10441 2.07395 2.10589 2.10330 2.07286 2.10654 2.10379 2.08091 2.08296 2.11931 2.08224 2.08060 2.12034 2.08206 2.08042 2.12070 3.17506 3.10988 -1.37505 0.76489 2.83866 1.03537 -2.16533 -1.02515 2.05733 2.92296 -0.27774 -2.40785 0.80574 -0.35055 2.86304 1.98351 -1.08607 -2.22534 0.94731 2.08720 -1.02334 -0.24742 2.92523 3.10942 -0.04103 0.02508 -3.12537 -3.09968 0.02909 -0.01582 3.11294 -3.07531 0.05555 -0.00393 3.12693 3.08018 -0.08082 0.00875 3.13094 -3.11651 0.01578 -0.00550 3.12680 3.12836 -0.01561 0.01677 -3.12721 -0.01581 3.12529 3.13449 -0.00760 -0.00176 3.14126 -3.13279 0.01023 -0.00707 3.13456 -3.13950 0.00213 -0.00237 3.13701 -3.13137 0.00801 -0.00770 3.12368 -3.12996 0.00142 -0.01506 3.12827 3.12889 -0.01096 -3.14130 -0.00329 0.00078 3.13879 -3.13611 0.00291 0.00405 -3.14011 -3.13465 0.00897 0.00691 -3.13266 -3.13294 0.01224 0.01087 -3.12714 3.14077 0.00175 0.00938 -3.12965 -3.13763 0.00195 0.00223 -3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000013 0.003150 0.000658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.069618e-08 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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 6 25 25 7 8 9 10 13 11 14 12 15 16 26 17 27 18 28 19 29 20 30 21 31 22 32 23 33 24 34 22 35 23 36 24 37 1.8194 1.819 1.819 2.1013 1.7326 1.2019 1.5291 1.527 1.5313 1.4232 1.4192 1.4189 1.4223 1.4177 1.4236 1.4077 1.0941 1.4131 1.0934 1.4131 1.0933 1.4136 1.0932 1.4077 1.0951 1.4084 1.0961 1.4102 1.0935 1.4057 1.0935 1.4063 1.0936 1.4055 1.0937 1.41 1.0935 1.4098 1.0935 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 7 7 8 6 6 10 6 6 11 6 6 12 7 7 16 8 8 17 9 9 18 7 7 19 8 8 20 9 9 21 10 10 22 11 11 23 12 12 24 13 13 22 14 14 23 15 15 24 1 1 16 2 2 17 3 3 18 4 6 6 6 6 6 6 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 24 24 24 25 7 8 9 8 9 9 10 13 13 11 14 14 12 15 15 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 23 33 33 24 34 34 22 35 35 23 36 36 24 37 37 16 19 19 17 20 20 18 21 21 103.0803 106.7455 107.0432 98.924 114.135 114.0649 114.196 120.4929 121.3124 118.1106 120.8542 120.7788 118.2435 121.7436 119.9173 118.3155 121.3476 120.2007 118.4498 121.145 120.2206 118.6316 121.0774 120.1565 118.7642 121.2615 120.2947 118.4399 121.3421 119.5236 119.1251 121.3199 119.8505 118.8296 118.9112 120.4948 120.5939 118.9536 120.4999 120.5465 119.0082 120.4874 120.5044 118.9283 120.4979 120.5737 118.8284 120.6587 120.5103 118.7649 120.6958 120.5392 119.2283 119.3456 121.4258 119.3039 119.2103 121.4856 119.2926 119.201 121.5063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 4 25 5 1 -1 181.899 -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 D88 D89 D90 D91 D92 25 25 25 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 13 13 6 6 10 10 6 6 14 14 6 6 11 11 6 6 15 15 6 6 12 12 7 7 26 26 8 8 27 27 9 9 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 7 8 9 10 13 10 13 10 13 11 14 11 14 11 14 12 15 12 15 12 15 16 26 16 26 19 29 19 29 17 27 17 27 20 30 20 30 18 28 18 28 21 31 21 31 22 32 22 32 23 33 23 33 24 34 24 34 22 35 22 35 23 36 23 36 24 37 24 37 1 19 1 19 2 20 2 20 3 21 3 21 1 16 1 16 2 17 2 17 3 18 3 -78.8144 43.7906 162.6116 59.3098 -124.0882 -58.7376 117.8644 167.4765 -15.9215 -137.9212 46.1902 -20.0442 164.0672 113.6804 -62.2082 -127.5239 54.2758 119.5503 -58.65 -14.207 167.5926 178.1428 -2.3603 1.434 -179.0691 -177.588 1.6858 -0.9075 178.3662 -176.2091 3.1838 -0.2186 179.1743 176.4878 -4.6268 0.4941 179.3795 -178.5469 0.9356 -0.3188 179.1638 179.2246 -0.9079 0.9631 -179.1695 -0.904 179.0701 179.5905 -0.4354 -0.1006 179.9798 -179.5029 0.5775 -0.3986 179.5988 -179.8882 0.1092 -0.1305 179.7368 -179.4174 0.45 -0.4404 178.9786 -179.3301 0.0889 -0.8666 179.2375 179.2646 -0.6313 -179.9758 -0.1858 0.0501 179.8402 -179.6908 0.1599 0.2287 -179.9205 -179.6118 0.5055 0.3908 -179.4919 -179.5153 0.6949 0.6175 -179.1724 179.9574 0.1065 0.5374 -179.3134 -179.7645 0.1183 0.1316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.6446999999997 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6.199517 2.428119 6.532146 5.366296 1.410230 6.106875 7.189347 1.405497 7.487433 6.484363 0.000000 8.859357 1.818980 8.846609 5.399320 5.117040 4.352937 5.183963 2.827476 5.133202 5.388304 2.428142 4.863667 6.163846 2.425671 6.529628 6.495610 1.405658 6.074201 7.154797 1.410033 7.480889 7.286620 0.000000 8.882957 8.828614 1.819046 5.128431 7.896843 4.357951 5.154447 5.190788 2.826960 6.546943 6.134741 2.429428 4.902131 5.427115 2.425312 7.502475 7.117087 1.406348 6.114733 6.512550 1.409817 7.299232 7.266728 0.000000 7.238314 6.570799 8.475782 1.732557 1.201910 3.010862 3.555519 3.173619 4.179402 3.295691 4.089687 5.195996 4.920053 3.332913 4.722092 4.511727 4.932991 6.408882 5.819145 4.315616 6.021131 5.631363 5.009796 6.739452 0.000000 4.949158 6.582622 8.844409 3.095379 2.799128 2.774873 2.188354 3.019077 4.256275 1.094054 3.142291 5.314941 3.436467 4.049216 4.907192 2.155441 4.216464 6.636132 3.917676 4.929540 6.309875 3.411705 4.981146 7.038710 2.514845 0.000000 5.531123 4.952342 8.061346 4.538708 4.932992 2.777309 2.541715 2.184167 3.847096 2.716370 1.093416 4.175923 3.201108 3.436839 5.013123 3.496521 2.161745 5.491682 3.883119 3.919645 6.158450 3.995906 3.412621 6.339182 4.521039 2.948287 0.000000 8.169155 5.464140 4.954131 4.337751 6.167631 2.795506 3.921294 2.545988 2.182272 5.086494 3.199153 1.093250 4.265336 2.698927 3.437212 6.244238 3.852539 2.163070 5.592017 3.448152 3.921728 6.439000 3.942371 3.414538 5.282302 5.314827 3.727973 0.000000 4.951419 8.104610 5.528413 4.372860 6.465540 2.789188 2.185090 3.897876 2.537491 3.436854 4.193061 3.264588 1.093244 5.088154 2.642914 3.917799 5.513978 3.934184 2.159951 6.225040 3.441512 3.411125 6.384280 3.994873 5.496104 4.354163 3.710329 3.810814 0.000000 8.810905 4.956477 6.668450 2.815622 3.927505 2.768230 4.232572 2.181104 3.085790 4.854380 3.433241 3.190013 5.315429 1.095070 4.142907 6.257340 3.918163 4.279158 6.628069 2.163623 5.027446 7.007907 3.416369 5.065614 3.198549 4.487863 4.347906 2.952906 5.342384 0.000000 6.514615 8.829232 4.954454 2.791149 5.579292 2.758778 2.987238 4.240496 2.186612 4.058028 5.270838 3.436883 3.046088 4.924591 1.096054 4.912742 6.598007 3.918690 4.119793 6.319251 2.161860 4.919709 7.023501 3.415038 4.409669 4.552868 5.249276 4.351327 2.820686 4.598527 0.000000 2.927475 8.384690 10.264088 5.247164 4.903873 4.739847 3.458542 5.177662 6.005760 2.177082 4.868649 7.093408 3.918310 6.393845 6.382505 1.093516 5.865057 8.299979 3.445298 7.185851 7.697999 2.180422 6.939326 8.547799 4.813129 2.483894 4.159547 7.166206 5.011285 6.905857 5.845106 0.000000 7.602538 2.923635 9.561940 6.228471 5.863367 4.742864 4.948418 3.457100 5.688996 4.932538 2.182025 5.559286 5.668076 3.916691 7.043063 5.653560 1.093540 6.804325 6.304534 3.446181 8.070350 6.289218 2.175815 7.947302 5.811031 4.757676 2.492125 4.695943 6.039225 5.011686 7.437973 6.019143 0.000000 9.679008 7.540098 2.923340 5.942552 8.280915 4.756836 5.754073 4.956987 3.455357 7.105917 5.656807 2.181934 5.654229 4.945391 3.916270 8.150758 6.270337 1.093579 6.914794 5.634938 3.446428 8.050115 6.247773 2.176022 7.260078 7.489467 6.033884 2.494062 4.797677 4.807944 5.012185 9.169765 7.024924 0.000000 2.925337 9.617096 7.607608 6.095974 7.617898 4.751558 3.458881 5.733123 4.945838 3.917421 5.598036 5.725154 2.182567 7.096808 4.874751 3.446013 6.848716 6.357353 1.093675 8.126021 5.607708 2.176071 7.999498 6.294418 6.862464 5.011244 4.721709 6.135195 2.489368 7.491572 4.639975 4.347478 7.064342 7.147249 0.000000 10.242035 2.925042 8.425007 5.116756 5.051098 4.742137 5.999143 3.458749 5.209197 6.368954 3.919819 4.866257 7.084309 2.178786 6.457860 7.677422 3.445189 5.873139 8.285985 1.093498 7.249262 8.529618 2.179341 6.978173 4.858897 5.841849 5.013067 4.110581 7.162484 2.498312 6.999401 8.165153 4.346417 6.007573 9.153995 0.000000 8.352422 10.239713 2.925164 4.920929 7.845136 4.737737 5.173563 6.005246 3.460617 6.419274 7.042558 3.922087 4.820837 6.428661 2.179841 7.195638 8.248183 3.446074 5.812229 7.724687 1.093510 6.915068 8.529828 2.179463 6.644878 6.973871 7.084089 5.015197 4.078338 5.949731 2.495232 8.191362 9.093476 4.346803 5.940965 8.245761 0.000000 0.1340478 0.1305830 0.0828346 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= 283 283 283 284 284 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89810 LenC2= 14905 LenP2D= 45658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.47D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 280 280 280 282 282 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2600.36525758442 -2600.36050266831 0.004754916113 -2600.61338123853 -0.252878570217 -2599.93801251004 0.675368728489 -2600.73685300859 -0.798840498558 -2600.79256966751 -0.055716658911 -2600.80165389373 -0.009084226221 -2600.80201254446 -0.000358650729 -2600.80209315234 -0.000080607882 -2600.80219253364 -0.000099381304 -2600.80219838255 -0.000005848911 -2600.80219325421 0.000005128343 -2600.80220075022 -0.000007496009 -2600.80220126686 -0.000000516640 -2600.80220127216 -0.000000005304 -2600.80220127261 -0.000000000453 -2600.80220127261 0.000000000007 -2600.80220127262 -0.000000000012 -2600.80220127 18 2.593284755912e+03 -1.132636517188e+04 3.536809018026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303204 IEndB= 303204 NGot= 939524096 MDV= 939331475 LenX= 939331475 LenY= 939237398 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. 9.21862145e-01 -6.16171940e-01 -8.69540276e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 17 16 7 6 6 6 6 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 -0.028914274 -0.033242800 -0.013446368 -0.009757600 0.041381300 -0.017136927 0.044395136 -0.011966599 -0.002530136 0.016756564 -0.009380897 0.044140400 -0.077532353 0.058341482 0.029288697 -0.000803640 -0.001047940 -0.017965842 0.003087348 -0.001753610 -0.002910607 -0.000582143 -0.001350208 -0.000998469 0.000817127 0.001739003 -0.007085995 -0.005109015 0.004457083 0.003023029 -0.003718570 -0.007100858 -0.004242798 -0.003477940 0.006217031 -0.004849354 0.008079191 0.000693818 -0.003157836 0.005371513 0.002513164 0.004005121 -0.001113799 -0.007005807 0.002298775 -0.005661400 0.004143304 0.004079852 -0.003736122 -0.001424869 -0.005210927 0.003147923 0.004035199 -0.004457951 0.002892964 -0.004086058 -0.004359125 0.004985156 0.003012512 0.004638713 -0.001757124 -0.005941627 0.004963088 0.015107166 0.015264342 0.005710446 0.004254614 -0.020277163 0.007733920 -0.021182959 0.006704427 0.000636012 0.055233551 -0.043981239 -0.024485783 0.000128996 0.001200413 0.001812553 -0.000074104 -0.000573173 0.000613036 -0.000602853 0.000126585 0.000639254 0.000593556 0.000297191 0.000538923 -0.000372012 -0.000968524 0.001318477 -0.001024564 0.000514950 0.000608135 -0.001886047 -0.000350993 0.000206446 -0.001138048 0.000882407 -0.001746192 0.001769059 0.000493653 -0.001177194 0.000089707 -0.001947274 -0.001554281 0.000543054 0.001948654 0.000417575 0.001191942 -0.001566880 0.000643333 0.077532353 0.015639417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2600.83281244579 -2600.83285269797 -0.000040252178 -2600.83285273560 -0.000000037630 -2600.83285279741 -0.000000061809 -2600.83285302285 -0.000000225442 -2600.83285303883 -0.000000015976 -2600.83285303969 -0.000000000863 -2600.83285303971 -0.000000000019 -2600.83285303974 -0.000000000031 -2600.83285304 9 2.591603722245e+03 -1.120184180534e+04 3.475496972138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303204 IEndB= 303204 NGot= 939524096 MDV= 939331475 LenX= 939331475 LenY= 939237398 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721547 -100.718112 -100.717072 -88.135127 -14.026025 -10.007201 -9.991754 -9.987803 -9.987121 -9.965947 -9.957396 -9.953205 -9.952781 -9.945032 -9.944261 -9.943563 -9.943254 -9.940573 -9.939844 -9.939622 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9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 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 0.74384 1.22401 0.97467 1.01025 1.08976 0.92683 1.79446 1.79230 1.80069 0.22787 0.22819 0.22779 0.81870 0.78962 0.89351 0.79674 0.76329 0.93539 0.74384 1.22401 0.97468 1.01025 1.08984 0.92684 1.80198 1.78572 1.79975 0.22764 0.22856 0.22765 0.91060 0.70746 0.88394 0.95681 0.63089 0.90651 0.74384 1.22401 0.97469 1.01023 1.08995 0.92701 1.78326 1.80154 1.80263 0.22879 0.22750 0.22756 0.67579 0.90696 0.91920 0.58580 0.93980 0.96735 0.74113 1.22720 0.97955 1.00624 1.10602 0.80960 1.79463 1.80518 1.79284 0.21139 0.20973 0.21257 0.65260 0.78725 0.61660 0.49682 0.77208 0.51655 1.16049 0.82956 0.95998 0.74582 0.99065 0.91202 0.78766 0.18028 0.22004 0.20995 1.17459 0.81356 0.71525 0.86093 0.89636 0.90383 0.68781 0.07601 0.10150 0.24536 1.17437 0.81384 0.74821 0.41664 0.89883 0.86903 0.82263 -0.15870 -0.10838 0.06299 1.17436 0.81385 0.74753 0.42103 0.84484 0.88279 0.86546 0.05524 -0.15081 -0.07722 1.17437 0.81384 0.74778 0.41862 0.87357 0.87420 0.84252 -0.14360 -0.05296 0.05841 1.17438 0.81392 0.75411 0.55313 0.90739 0.89927 0.80763 0.02683 0.16541 0.21708 1.17439 0.81395 0.75435 0.57071 0.81100 0.93860 0.86023 0.18097 0.12766 0.13113 1.17439 0.81395 0.75438 0.57482 0.90261 0.87976 0.82794 0.03110 0.20447 0.20515 1.17439 0.81395 0.75353 0.57355 0.94656 0.86174 0.80335 0.19419 0.07904 0.17476 1.17438 0.81395 0.75388 0.54304 0.82045 0.90920 0.88247 0.22936 -0.00773 0.22079 1.17437 0.81397 0.75291 0.54316 0.92015 0.86497 0.83065 0.05376 0.14755 0.21549 1.17437 0.81405 0.75229 0.54402 0.95189 0.86211 0.80523 0.18771 0.00641 0.14106 1.17437 0.81406 0.75236 0.53515 0.83407 0.89878 0.88693 0.19882 -0.06546 0.18552 1.17437 0.81406 0.75251 0.53524 0.91968 0.85988 0.83904 0.08342 0.06779 0.17291 1.17437 0.81407 0.75200 0.53413 0.89384 0.89987 0.82612 -0.07239 0.18676 0.21274 1.17437 0.81406 0.75258 0.54197 0.82036 0.94533 0.85358 0.13784 0.13966 0.03847 1.17437 0.81405 0.75160 0.54729 0.90534 0.88379 0.83003 0.00813 0.17551 0.14407 1.17452 0.81396 0.75063 0.67110 0.87119 0.81890 0.83913 -0.02061 0.04046 0.16553 1.17452 0.81396 0.75124 0.66838 0.86082 0.79274 0.87537 0.15721 -0.03900 0.07046 1.17452 0.81396 0.75087 0.66732 0.76337 0.89389 0.87238 -0.03211 0.08243 0.13799 1.17463 0.81387 0.79273 0.45696 0.88985 0.83459 0.81323 0.16657 0.20423 0.21873 0.51217 0.20720 0.51341 0.22003 0.51295 0.21844 0.51377 0.22054 0.51224 0.20663 0.51259 0.21171 0.51045 0.22360 0.51073 0.22881 0.51059 0.22770 0.51084 0.22845 0.51072 0.22684 0.51072 0.22556 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 Cl Cl Cl S N C C C C 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 -0.037929 -0.036964 -0.035911 0.262045 0.003548 -0.475213 0.460542 0.422922 0.393235 -0.319154 -0.362995 -0.368577 -0.375062 -0.339792 -0.316997 -0.239138 -0.214594 -0.218907 -0.221496 -0.218209 -0.234189 -0.124808 -0.125709 -0.124595 -0.365385 0.280633 0.266569 0.268612 0.265696 0.281136 0.275698 0.265945 0.260457 0.261712 0.260711 0.262442 0.263721 0.00000 1.05220993e+00 -6.10855148e-01 -9.41927248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6745 -1.5526 -2.3941 3.9109 -185.0081 -179.8001 -179.0481 4.8514 7.6400 -4.7585 -3.7227 1.4854 2.2373 4.8514 7.6400 -4.7585 -61.7645 -23.3541 -17.6277 57.1780 16.8482 -19.4032 23.2086 -19.0215 22.9288 18.0174 -7824.8664 -7595.8914 -2245.6262 156.3848 -234.8098 18.9521 242.4412 -140.9601 67.1830 -2612.6483 -1685.0189 -1628.8700 -105.7692 -36.8079 34.7793 0 -2600.832853 6.754E-9 1.648E-5 -2.7677293,1.1043462,1.6633831,3.6068701,5.680129,-3.5378165 C01 [X(C20H12Cl3N1S1)] 1.0522099 -0.6108551 -0.9419272 @ -0.000008577 -0.000015806 -0.000007739 -0.000004207 0.000017250 -0.000005183 0.000014862 -0.000001419 0.000007130 -0.000077703 0.000034242 0.000015714 0.000052730 -0.000029153 -0.000011665 0.000039567 0.000020741 0.000005279 -0.000038606 0.000007527 0.000015783 0.000022451 -0.000006850 0.000027287 -0.000027078 0.000009658 -0.000014197 0.000009352 0.000002206 0.000004269 -0.000019299 0.000015137 -0.000030068 0.000007533 0.000017424 0.000024390 0.000003485 -0.000037048 -0.000006777 -0.000003719 -0.000008019 -0.000006917 -0.000000173 -0.000018509 0.000017640 -0.000002222 -0.000001403 -0.000003095 -0.000009678 -0.000022501 -0.000014988 0.000000089 0.000013893 -0.000013289 0.000033717 -0.000003653 -0.000018255 0.000005987 0.000006662 -0.000003377 -0.000027036 -0.000004068 0.000010569 -0.000013492 0.000007000 0.000001759 0.000005277 0.000009989 0.000011624 0.000016199 0.000006146 -0.000001941 0.000020957 -0.000036070 -0.000003571 -0.000004300 0.000005309 0.000004380 0.000008686 -0.000002907 -0.000005474 -0.000005985 0.000000653 -0.000009149 0.000006874 0.000012454 -0.000001457 0.000004878 -0.000000780 0.000004722 -0.000007580 0.000000717 0.000005875 -0.000003581 -0.000001612 -0.000004097 0.000000261 0.000002676 -0.000002983 0.000001662 0.000004105 0.000002410 -0.000000117 -0.000003549 -0.000003710 -0.000002317 0.000003163 0.000005555 0.000001105 -0.000003606 0.000003549 392.6446999999997 AuxInfo=1/0/N:10,13,11,14,12,15,16,19,17,20,18,21,25,7,8,9,22,23,24,6,1,2,3,5,4/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(14,15,16)(17,18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:37ClClClSN1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s8;s9;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16s19;s2s17s20;s3s18s21;s4s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000249586 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H12Cl3NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.6446999999997 0 1 AuxInfo=1/0/N:10,13,11,14,12,15,16,19,17,20,18,21,25,7,8,9,22,23,24,6,1,2,3,5,4/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(14,15,16)(17,18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:37ClClClSN1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s8;s9;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16s19;s2s17s20;s3s18s21;s4s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29650.inp" -scrdir="/scratch/" chk=000249586-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 000249586 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 35 35 35 32 14 12 12 12 12 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 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 2 0 0 0 0 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 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| 0.000162 0.000047 0.055800 0.018320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.459677e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2533.9082426197 306 696 306 103 103 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 37 37 37 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 0 392.6446999999997 AuxInfo=1/0/N:10,13,11,14,12,15,16,19,17,20,18,21,25,7,8,9,22,23,24,6,1,2,3,5,4/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(14,15,16)(17,18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:37ClClClSN1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s8;s9;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16s19;s2s17s20;s3s18s21;s4s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.328437 0.000000 10.345482 10.292808 0.000000 7.105720 7.126471 6.831445 0.000000 7.602839 6.470027 9.641039 2.933734 0.000000 6.177859 6.171758 6.176970 2.101344 4.003938 0.000000 4.649415 6.955516 6.920118 2.933477 4.389319 1.529085 0.000000 6.913275 4.646446 6.963086 2.937411 3.855788 1.527018 2.565023 0.000000 6.959053 6.894170 4.646001 2.785477 5.283910 1.531310 2.567607 2.567776 0.000000 4.102239 7.053300 8.319200 3.345851 3.802623 2.563605 1.423186 3.152994 3.882816 0.000000 6.514002 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2.822730 7.274135 5.989865 0.000000 2.791468 8.805685 7.608561 5.175142 6.539174 3.874072 2.468711 4.836115 4.327657 2.823798 4.732312 5.238926 1.413595 6.216181 4.410779 2.455820 6.026014 6.069611 0.000000 9.186710 2.792889 8.075134 4.542276 4.581441 3.864571 5.022580 2.467256 4.481232 5.388014 2.826383 4.236483 6.093763 1.407670 5.805267 6.668312 2.456507 5.398722 7.255144 0.000000 8.043303 9.175289 2.792642 4.324416 7.214618 3.863405 4.464652 5.028540 2.468739 5.787225 6.056320 2.828593 4.218340 5.439766 1.408392 6.678306 7.218235 2.457169 5.373189 6.703942 0.000000 1.819450 8.868420 8.873567 5.383067 6.131597 4.358441 2.829989 5.147823 5.187323 2.426898 4.897419 6.199517 2.428119 6.532146 5.366296 1.410231 6.106875 7.189347 1.405497 7.487433 6.484362 0.000000 8.859357 1.818980 8.846609 5.399320 5.117040 4.352937 5.183963 2.827475 5.133201 5.388304 2.428142 4.863667 6.163846 2.425671 6.529628 6.495610 1.405659 6.074202 7.154797 1.410032 7.480889 7.286620 0.000000 8.882957 8.828614 1.819045 5.128431 7.896843 4.357952 5.154447 5.190789 2.826961 6.546943 6.134741 2.429428 4.902131 5.427115 2.425311 7.502475 7.117088 1.406348 6.114733 6.512550 1.409818 7.299231 7.266728 0.000000 7.238313 6.570799 8.475782 1.732557 1.201909 3.010862 3.555519 3.173619 4.179402 3.295691 4.089686 5.195996 4.920053 3.332913 4.722092 4.511727 4.932991 6.408883 5.819144 4.315616 6.021131 5.631362 5.009796 6.739452 0.000000 4.949158 6.582622 8.844409 3.095379 2.799128 2.774874 2.188355 3.019078 4.256275 1.094055 3.142291 5.314941 3.436468 4.049217 4.907192 2.155441 4.216464 6.636133 3.917676 4.929540 6.309875 3.411705 4.981146 7.038711 2.514844 0.000000 5.531123 4.952342 8.061345 4.538708 4.932992 2.777309 2.541715 2.184167 3.847095 2.716370 1.093416 4.175923 3.201107 3.436839 5.013123 3.496521 2.161746 5.491682 3.883118 3.919645 6.158450 3.995905 3.412621 6.339182 4.521038 2.948287 0.000000 8.169155 5.464140 4.954131 4.337751 6.167631 2.795506 3.921294 2.545987 2.182271 5.086494 3.199152 1.093251 4.265336 2.698927 3.437212 6.244238 3.852539 2.163071 5.592017 3.448153 3.921728 6.438999 3.942371 3.414539 5.282302 5.314827 3.727973 0.000000 4.951419 8.104609 5.528413 4.372860 6.465539 2.789188 2.185089 3.897876 2.537490 3.436853 4.193060 3.264587 1.093243 5.088154 2.642915 3.917799 5.513978 3.934184 2.159951 6.225040 3.441512 3.411124 6.384280 3.994873 5.496103 4.354163 3.710328 3.810813 0.000000 8.810905 4.956478 6.668450 2.815622 3.927505 2.768230 4.232572 2.181104 3.085789 4.854380 3.433241 3.190013 5.315429 1.095071 4.142906 6.257341 3.918163 4.279157 6.628068 2.163623 5.027445 7.007907 3.416369 5.065614 3.198549 4.487864 4.347907 2.952906 5.342384 0.000000 6.514615 8.829232 4.954454 2.791148 5.579292 2.758778 2.987238 4.240496 2.186612 4.058028 5.270837 3.436883 3.046089 4.924590 1.096055 4.912742 6.598007 3.918690 4.119793 6.319251 2.161860 4.919709 7.023501 3.415038 4.409668 4.552868 5.249275 4.351328 2.820687 4.598527 0.000000 2.927475 8.384689 10.264088 5.247165 4.903874 4.739847 3.458543 5.177663 6.005760 2.177082 4.868649 7.093408 3.918310 6.393846 6.382506 1.093516 5.865058 8.299980 3.445298 7.185851 7.697999 2.180422 6.939326 8.547800 4.813129 2.483894 4.159547 7.166207 5.011286 6.905858 5.845106 0.000000 7.602538 2.923635 9.561940 6.228471 5.863366 4.742864 4.948419 3.457099 5.688995 4.932538 2.182025 5.559287 5.668076 3.916691 7.043063 5.653560 1.093540 6.804325 6.304534 3.446181 8.070350 6.289218 2.175816 7.947303 5.811030 4.757676 2.492125 4.695943 6.039225 5.011687 7.437973 6.019143 0.000000 9.679008 7.540098 2.923340 5.942552 8.280915 4.756837 5.754073 4.956987 3.455357 7.105917 5.656807 2.181934 5.654229 4.945391 3.916270 8.150758 6.270337 1.093578 6.914794 5.634939 3.446428 8.050115 6.247774 2.176022 7.260077 7.489467 6.033884 2.494062 4.797677 4.807944 5.012185 9.169766 7.024924 0.000000 2.925336 9.617096 7.607608 6.095974 7.617898 4.751558 3.458880 5.733124 4.945838 3.917421 5.598036 5.725154 2.182567 7.096808 4.874751 3.446013 6.848716 6.357354 1.093675 8.126021 5.607708 2.176070 7.999499 6.294419 6.862463 5.011244 4.721709 6.135196 2.489369 7.491572 4.639975 4.347478 7.064342 7.147250 0.000000 10.242035 2.925041 8.425007 5.116756 5.051098 4.742138 5.999144 3.458749 5.209197 6.368954 3.919819 4.866258 7.084310 2.178786 6.457861 7.677422 3.445189 5.873140 8.285985 1.093499 7.249263 8.529618 2.179340 6.978174 4.858897 5.841849 5.013067 4.110582 7.162484 2.498313 6.999401 8.165153 4.346417 6.007574 9.153996 0.000000 8.352422 10.239713 2.925163 4.920930 7.845137 4.737738 5.173564 6.005247 3.460618 6.419275 7.042557 3.922087 4.820837 6.428661 2.179841 7.195638 8.248183 3.446074 5.812230 7.724688 1.093510 6.915068 8.529829 2.179463 6.644879 6.973872 7.084089 5.015198 4.078338 5.949730 2.495233 8.191363 9.093476 4.346802 5.940965 8.245762 0.000000 C20H12Cl3NS 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 0 392.6446999999997 AuxInfo=1/0/N:10,13,11,14,12,15,16,19,17,20,18,21,25,7,8,9,22,23,24,6,1,2,3,5,4/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(14,15,16)(17,18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:37ClClClSN1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s8;s9;s7;s8;s9;s10;s11;s12;s13;s14;s15;s1s16s19;s2s17s20;s3s18s21;s4s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1340478 0.1305830 0.0828346 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89810 LenC2= 14905 LenP2D= 45658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.47D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 280 280 280 281 281 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2600.42989485052 -2600.32559550139 0.104299349127 -2600.59101669354 -0.265421192151 -2600.03664482803 0.554371865519 -2600.77880834131 -0.742163513285 -2600.82202603303 -0.043217691715 -2600.83195996762 -0.009933934594 -2600.83263761081 -0.000677643186 -2600.83274933654 -0.000111725734 -2600.83275907300 -0.000009736462 -2600.83281923710 -0.000060164094 -2600.83282508695 -0.000005849854 -2600.83281512120 0.000009965747 -2600.83282692591 -0.000011804706 -2600.83282744711 -0.000000521201 -2600.83282745094 -0.000000003832 -2600.83282745137 -0.000000000426 -2600.83282745150 -0.000000000127 -2600.83282745152 -0.000000000025 -2600.83282745 19 2.591603638279e+03 -1.120184170103e+04 3.475496992677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303700 IEndB= 303700 NGot= 939524096 MDV= 939330979 LenX= 939330979 LenY= 939236902 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 6.92D+02 1.06D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 3.96D+02 8.52D+00. 111 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 2.09D+00 2.72D-01. 111 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 3.91D-03 1.05D-02. 101 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.57D-06 8.77D-05. 26 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.55D-10 6.69D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 3.03D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 574 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.541 -1.912 305.495 13.127 -2.570 209.659 630.655 -9.840 540.364 33.249 -9.415 434.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6547.100S Sat Feb 3 09:26:41 2018 -100.72155 -100.71812 -100.71706 -88.13513 -14.02602 -10.00720 -9.99175 -9.98781 -9.98711 -9.96594 -9.95740 -9.95321 -9.95278 -9.94504 -9.94426 -9.94357 -9.94326 -9.94057 -9.93985 -9.93963 -9.93958 -9.93954 -9.93926 -9.93787 -9.93678 -9.20054 -9.19711 -9.19606 -7.73526 -7.02634 -7.02289 -7.02185 -7.01264 -7.01212 -7.00923 -7.00869 -7.00816 -7.00764 -5.75920 -5.75328 -5.74437 -0.84582 -0.83968 -0.83102 -0.82843 -0.80824 -0.78207 -0.77923 -0.75172 -0.71786 -0.71585 -0.71249 -0.70730 -0.69163 -0.68885 -0.62939 -0.59240 -0.58848 -0.58132 -0.56587 -0.56328 -0.53942 -0.49992 -0.49559 -0.47418 -0.45880 -0.44999 -0.44886 -0.43840 -0.43640 -0.43264 -0.42424 -0.41298 -0.40987 -0.40745 -0.40520 -0.40317 -0.37619 -0.37255 -0.37005 -0.36488 -0.35830 -0.35019 -0.34997 -0.34176 -0.33827 -0.33421 -0.33086 -0.31692 -0.30974 -0.30752 -0.30570 -0.28699 -0.28602 -0.28265 -0.28182 -0.26703 -0.25953 -0.25709 -0.24781 -0.24288 -0.23393 -0.22994 -0.12087 -0.08186 -0.07643 -0.07370 -0.06677 -0.06288 -0.04402 -0.03170 -0.02802 -0.02673 -0.00689 -0.00614 0.00966 0.05778 0.06171 0.07056 0.07768 0.08061 0.08230 0.11773 0.11924 0.12136 0.12522 0.12764 0.13041 0.13350 0.13489 0.13936 0.14928 0.15139 0.15349 0.17898 0.18122 0.18403 0.19979 0.20778 0.20939 0.21382 0.22443 0.23105 0.23710 0.25509 0.25746 0.26310 0.26773 0.27534 0.27724 0.28341 0.28767 0.29406 0.30232 0.30560 0.31212 0.31622 0.32111 0.32363 0.32742 0.33140 0.33380 0.33901 0.34568 0.34845 0.35320 0.35605 0.36191 0.36424 0.36983 0.37489 0.38370 0.39048 0.39380 0.39976 0.40454 0.40573 0.40901 0.41205 0.41686 0.42198 0.42651 0.43402 0.44007 0.44471 0.44882 0.46244 0.47843 0.48374 0.48910 0.50383 0.51000 0.52420 0.52913 0.53382 0.53910 0.54614 0.55081 0.56470 0.57454 0.58100 0.59154 0.60201 0.60417 0.60687 0.61771 0.61808 0.62087 0.62680 0.63819 0.65461 0.65965 0.67769 0.68398 0.68544 0.68710 0.69680 0.70353 0.71523 0.71904 0.72358 0.73802 0.74464 0.75557 0.77457 0.77716 0.79261 0.81276 0.82787 0.83901 0.87157 0.88203 0.89295 0.90319 0.91903 0.92801 0.93853 0.95674 0.96706 0.97483 0.97804 0.98591 1.01408 1.02401 1.04929 1.06390 1.06740 1.07841 1.09295 1.14210 1.15913 1.18276 1.20113 1.20695 1.22211 1.25003 1.25268 1.26011 1.34088 1.37118 1.38361 1.40285 1.45301 1.46942 1.48675 5.13619 5.15986 5.28006 5.85733 5.86068 5.86178 5.88895 5.89239 5.89268 5.89333 5.89624 5.89773 7.40242 8.78707 8.79885 8.80056 22.23821 22.34576 22.34890 22.46254 22.49638 22.53021 22.53534 22.54211 22.54636 22.55356 22.60209 22.63601 22.64166 22.66252 22.67816 22.67918 22.71887 22.75032 22.75403 22.76074 31.48085 191.64289 217.68817 217.70160 217.70334 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 Cl Cl Cl S N C C C C 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 -0.037937 -0.036958 -0.035927 0.262076 0.003522 -0.475328 0.460497 0.422917 0.393355 -0.319304 -0.362810 -0.368626 -0.374885 -0.339863 -0.317237 -0.239031 -0.214539 -0.218912 -0.221540 -0.218178 -0.234112 -0.124827 -0.125724 -0.124519 -0.365341 0.280712 0.266512 0.268593 0.265637 0.281131 0.275774 0.265917 0.260408 0.261722 0.260723 0.262420 0.263680 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 Cl Cl Cl S N C C C C C C C C C C C C C C C C C C C C -0.037937 -0.036958 -0.035927 0.262076 0.003522 -0.475328 0.460497 0.422917 0.393355 -0.038592 -0.096298 -0.100033 -0.109248 -0.058732 -0.041462 0.026886 0.045869 0.042810 0.039183 0.044242 0.029568 -0.124827 -0.125724 -0.124519 -0.365341 0.00000 -1.10739105e+00 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