Gaussian 09 GINC-KIMIK2065 CBGUSER 000230152 EM64L-G09RevD.01 4-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 235.6015999999999 0 1 AuxInfo=1/0/N:10,8,6,4,5,7,9,15,16,13,14,17,12,11,1,3,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36ClOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s2s3s9;s2;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30388.inp" -scrdir="/scratch/" chk=000230152.chk nprocshared=4 mem=3GB #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 000230152 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 35 16 16 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 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 11 12 11 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 30 31 32 13 14 15 33 16 34 17 35 17 36 1.7244 1.3987 1.395 1.2002 1.5348 1.5344 1.1074 1.1076 1.5333 1.1075 1.1076 1.5353 1.107 1.107 1.5334 1.1086 1.1105 1.5269 1.1077 1.1078 1.501 1.1131 1.1134 1.0959 1.0959 1.096 1.3975 1.4076 1.3982 1.0941 1.3925 1.0886 1.3964 1.0912 1.4008 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 30 30 31 2 2 3 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 3 9 9 13 14 14 15 33 33 16 34 34 17 35 35 17 36 36 15 16 16 124.6853 111.3587 109.9646 109.9324 109.8409 109.8422 105.7503 111.1266 109.7934 109.7505 110.0968 110.0844 105.8546 111.4277 110.0305 110.0232 109.7383 109.7301 105.7336 111.0942 110.1037 110.2341 109.8984 109.7425 105.6261 111.6837 109.8918 109.8845 109.6985 109.6961 105.8177 110.775 110.8627 110.732 110.6332 108.481 105.1959 111.6598 111.1609 111.6548 107.3749 107.3865 107.3696 122.9785 106.0493 130.9683 125.4101 111.9741 122.6156 118.3248 121.2498 120.4254 118.5587 119.8738 121.5675 119.3151 120.1202 120.5648 119.0178 120.534 120.4482 119.0423 118.7896 122.1681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 28 28 29 29 2 2 14 14 2 2 13 13 12 12 33 33 12 12 34 34 13 13 35 35 14 14 36 36 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 9 13 14 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 30 31 32 30 31 32 30 31 32 2 3 2 3 2 3 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 1 16 1 16 1 15 1 15 -0.9774 178.3797 1.7479 -178.4474 179.9503 -58.0064 57.9519 -58.0575 63.9857 179.9441 57.9787 -179.9781 -64.0197 -179.9873 58.0587 -58.0487 57.949 -64.0051 179.8876 -57.9634 -179.9175 63.9752 179.6844 57.7018 -58.4414 57.8177 -64.1649 179.6919 -58.5116 179.5059 63.3626 -179.9973 -58.0172 58.0306 -57.8744 64.1057 -179.8465 57.8946 179.8748 -64.0774 175.8444 -60.9315 55.44 -62.0537 61.1705 177.5419 53.6842 176.9083 -66.7202 60.1125 179.9981 -60.1265 -61.9788 57.9068 177.7822 -177.8071 -57.9215 61.9539 146.0073 -34.707 22.6508 -158.0635 -92.2573 87.0284 179.8026 -0.2093 0.0176 -179.9943 -179.8058 0.1561 0.0053 179.9671 -0.0211 179.9893 179.9907 0.001 -0.024 179.9823 -179.9852 0.0211 -179.9943 0.0024 -0.0047 179.992 -179.9825 0.0207 0.0111 -179.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 8037 LenP2D= 25375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.72D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00190 0.00257 0.00311 0.00323 0.00358 0.00387 0.01747 0.01804 0.02042 0.02080 0.02103 0.02124 0.02133 0.02140 0.02163 0.02183 0.02408 0.03414 0.03429 0.03475 0.03496 0.03677 0.03902 0.04442 0.04751 0.04761 0.04781 0.04805 0.04984 0.05230 0.05494 0.05548 0.08169 0.08339 0.08396 0.08432 0.08436 0.09112 0.12126 0.12236 0.12272 0.12300 0.12371 0.13250 0.14280 0.15534 0.15949 0.15995 0.16006 0.16018 0.16039 0.16861 0.18049 0.20730 0.21841 0.21906 0.21973 0.22098 0.22170 0.23062 0.23999 0.24422 0.24987 0.25738 0.27317 0.28304 0.28936 0.29044 0.29264 0.29620 0.29725 0.30813 0.31840 0.32230 0.32550 0.32789 0.32841 0.32844 0.32851 0.32893 0.32903 0.32931 0.32953 0.33260 0.34110 0.34141 0.34180 0.34300 0.34621 0.34717 0.34947 0.35961 0.40688 0.41362 0.43346 0.45543 0.45860 0.46089 0.48930 0.65236 0.88420 RFO step: Lambda=-4.17292192D-08. 1 2 0.00092850 0.00000066 0.00000043 0.00000004 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 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 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 3.44675 2.67844 2.69725 2.35637 2.92019 2.92021 2.09753 2.09762 2.91870 2.09837 2.09833 2.92122 2.09832 2.09815 2.91185 2.09209 2.09131 2.91793 2.09609 2.09616 2.86862 2.09239 2.09521 2.09097 2.08919 2.09087 2.67567 2.67203 2.67269 2.05945 2.66304 2.06671 2.65786 2.06670 2.66344 2.06611 2.18603 1.97611 1.90774 1.90740 1.90755 1.90692 1.85415 1.97154 1.90528 1.90512 1.91286 1.91037 1.85502 1.97770 1.90884 1.90827 1.90557 1.90531 1.85409 1.95446 1.91679 1.91821 1.91059 1.90948 1.85146 1.97146 1.90541 1.90521 1.91201 1.91172 1.85434 1.97698 1.94139 1.93249 1.88772 1.87880 1.84015 1.93718 1.94653 1.93679 1.88121 1.87804 1.88131 2.17120 1.89602 2.21595 2.19743 1.97288 2.11286 2.07238 2.10909 2.10172 2.09451 2.07891 2.10976 2.09081 2.09086 2.10151 2.07239 2.10468 2.10612 2.08189 2.07788 2.12342 -0.01184 3.12423 -0.02460 3.12107 3.13037 -1.01998 1.00084 -1.02190 1.11093 3.13175 1.00051 3.13335 -1.12903 3.13901 1.00877 -1.01468 1.00799 -1.12225 3.13749 -1.01405 3.13889 1.11545 3.13376 1.00721 -1.02329 1.00519 -1.12137 3.13132 -1.02284 3.13379 1.10329 3.13593 -1.01547 1.00466 -1.01519 1.11660 3.13672 1.00478 3.13657 -1.12649 3.10068 -1.05185 0.98822 -1.05241 1.07825 3.11832 0.96955 3.10021 -1.14291 1.04298 3.14092 -1.04447 -1.08510 1.01284 3.11064 -3.11259 -1.01465 1.08315 3.05644 -0.09086 0.89611 -2.25119 -1.08427 2.05162 -3.13728 0.00668 -0.00006 -3.13929 3.13831 -0.00275 0.00057 -3.14050 -0.00064 -3.14138 3.13860 -0.00215 -0.00036 3.14136 3.14069 -0.00077 -3.13989 0.00085 0.00085 -3.14159 3.14040 -0.00035 -0.00132 3.14112 0.00003 -0.00001 0.00000 -0.00010 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00012 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00003 0.00001 0.00006 0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00005 -0.00006 0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00004 0.00005 0.00003 -0.00005 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00018 -0.00001 0.00011 -0.00015 -0.00016 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00006 -0.00008 0.00002 -0.00005 0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00003 -0.00005 -0.00059 -0.00054 0.00017 0.00010 0.00011 0.00010 0.00013 0.00010 0.00009 0.00013 0.00014 0.00013 0.00017 -0.00054 -0.00051 -0.00055 -0.00053 -0.00050 -0.00054 -0.00058 -0.00055 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-0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00072 -0.00077 0.00124 0.00110 0.00001 0.00005 0.00005 0.00003 0.00007 0.00008 0.00002 0.00006 0.00007 -0.00015 -0.00016 -0.00017 -0.00019 -0.00020 -0.00021 -0.00022 -0.00023 -0.00024 0.00014 0.00002 0.00027 0.00013 0.00001 0.00025 0.00006 -0.00006 0.00019 -0.00022 -0.00019 -0.00022 -0.00018 -0.00016 -0.00019 -0.00019 -0.00017 -0.00020 -0.00082 -0.00035 -0.00058 -0.00076 -0.00029 -0.00053 -0.00088 -0.00041 -0.00065 -0.00066 -0.00070 -0.00070 -0.00068 -0.00073 -0.00072 -0.00065 -0.00070 -0.00069 -0.00163 -0.00168 -0.00224 -0.00229 -0.00177 -0.00182 -0.00018 -0.00011 -0.00003 0.00004 0.00012 0.00016 -0.00001 0.00003 0.00005 0.00002 -0.00002 -0.00005 0.00002 0.00005 -0.00002 0.00001 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 3.44688 2.67848 2.69725 2.35623 2.92017 2.92017 2.09755 2.09765 2.91865 2.09838 2.09836 2.92119 2.09834 2.09817 2.91163 2.09215 2.09135 2.91790 2.09612 2.09618 2.86863 2.09239 2.09533 2.09100 2.08921 2.09089 2.67566 2.67207 2.67276 2.05947 2.66310 2.06671 2.65787 2.06671 2.66349 2.06611 2.18606 1.97615 1.90776 1.90732 1.90754 1.90694 1.85417 1.97147 1.90529 1.90508 1.91292 1.91039 1.85504 1.97769 1.90887 1.90826 1.90556 1.90530 1.85408 1.95461 1.91673 1.91815 1.91064 1.90953 1.85131 1.97147 1.90541 1.90521 1.91202 1.91172 1.85431 1.97708 1.94176 1.93245 1.88781 1.87859 1.83979 1.93716 1.94652 1.93683 1.88119 1.87806 1.88130 2.17121 1.89593 2.21603 2.19735 1.97295 2.11287 2.07239 2.10910 2.10169 2.09450 2.07887 2.10981 2.09080 2.09089 2.10150 2.07239 2.10466 2.10613 2.08186 2.07790 2.12342 -0.01257 3.12346 -0.02336 3.12217 3.13038 -1.01993 1.00089 -1.02187 1.11100 3.13182 1.00053 3.13341 -1.12896 3.13886 1.00861 -1.01485 1.00780 -1.12245 3.13728 -1.01427 3.13866 1.11521 3.13390 1.00723 -1.02302 1.00531 -1.12136 3.13157 -1.02278 3.13373 1.10348 3.13571 -1.01566 1.00444 -1.01537 1.11644 3.13654 1.00458 3.13640 -1.12669 3.09986 -1.05220 0.98763 -1.05317 1.07796 3.11779 0.96867 3.09980 -1.14356 1.04232 3.14021 -1.04517 -1.08578 1.01211 3.10992 -3.11325 -1.01535 1.08246 3.05481 -0.09254 0.89386 -2.25348 -1.08604 2.04980 -3.13746 0.00657 -0.00009 -3.13925 3.13843 -0.00259 0.00056 -3.14047 -0.00058 -3.14136 3.13858 -0.00220 -0.00034 3.14141 3.14067 -0.00076 -3.13992 0.00081 0.00086 3.14159 3.14039 -0.00034 -0.00136 3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000011 0.003893 0.000928 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.200775e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 11 12 11 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 30 31 32 13 14 15 33 16 34 17 35 17 36 1.8239 1.4174 1.4273 1.2469 1.5453 1.5453 1.11 1.11 1.5445 1.1104 1.1104 1.5458 1.1104 1.1103 1.5409 1.1071 1.1067 1.5441 1.1092 1.1092 1.518 1.1072 1.1087 1.1065 1.1055 1.1064 1.4159 1.414 1.4143 1.0898 1.4092 1.0937 1.4065 1.0937 1.4094 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 30 30 31 2 2 3 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 3 9 9 13 14 14 15 33 33 16 34 34 17 35 35 17 36 36 15 16 16 125.2505 113.2228 109.3055 109.2859 109.2945 109.2587 106.2348 112.9609 109.1643 109.1551 109.5989 109.4564 106.2847 113.3136 109.3682 109.3358 109.181 109.166 106.2314 111.9821 109.824 109.9054 109.469 109.4054 106.0806 112.9564 109.1717 109.1606 109.5503 109.5332 106.2458 113.2724 111.2335 110.7235 108.1584 107.6474 105.4327 110.9922 111.5282 110.97 107.7852 107.6039 107.791 124.4006 108.6342 126.9643 125.9035 113.038 121.0582 118.7385 120.8418 120.4195 120.0068 119.1128 120.8805 119.7946 119.7974 120.4079 118.7389 120.5895 120.6716 119.2833 119.0538 121.6629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 28 28 29 29 2 2 14 14 2 2 13 13 12 12 33 33 12 12 34 34 13 13 35 35 14 14 36 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 9 13 14 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 30 31 32 30 31 32 30 31 32 2 3 2 3 2 3 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 1 16 1 16 1 15 1 -0.6785 179.0052 -1.4093 178.8239 179.3571 -58.4405 57.3436 -58.5506 63.6517 179.4359 57.3251 179.5275 -64.6884 179.8522 57.7981 -58.1367 57.7538 -64.3003 179.7648 -58.1006 179.8453 63.9104 179.5514 57.7089 -58.6302 57.5929 -64.2496 179.4114 -58.6045 179.553 63.2139 179.6754 -58.1822 57.5627 -58.1662 63.9762 179.7211 57.5696 179.712 -64.5431 177.6556 -60.2666 56.6207 -60.2986 61.7791 178.6665 55.5509 177.6287 -65.484 59.7583 179.9612 -59.8437 -62.1716 58.0313 178.2264 -178.3384 -58.1354 62.0597 175.1209 -5.2058 51.3431 -128.9836 -62.1241 117.5493 -179.7531 0.3825 -0.0036 -179.868 179.812 -0.1578 0.0325 -179.9373 -0.0365 -179.9879 179.8285 -0.1229 -0.0207 179.9864 179.9486 -0.0443 -179.9026 0.0489 0.0486 180.0001 179.9318 -0.0198 -0.0754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.6015999999999 AuxInfo=1/0/N:10,8,6,4,5,7,9,15,16,13,14,17,12,11,1,3,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36ClOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s2s3s9;s2;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.856883 0.000000 6.774386 2.285713 0.000000 11.741414 6.080403 5.367278 0.000000 10.592061 4.792370 4.436355 1.534774 0.000000 13.078039 7.309559 6.794536 1.534351 2.534775 0.000000 9.247599 3.601458 2.959716 2.530359 1.533252 3.895809 0.000000 14.253963 8.595620 7.857711 2.536258 3.900789 1.535307 5.066616 0.000000 8.139850 2.317384 2.460919 3.892685 2.528719 5.063487 1.533380 6.390660 0.000000 15.578040 9.834798 9.244071 3.896415 5.068736 2.533969 6.389731 1.526919 7.597439 0.000000 6.838524 1.398680 1.200247 5.026878 3.856503 6.352215 2.497428 7.562820 1.501035 8.868459 0.000000 4.469414 1.394997 2.849366 7.369019 6.143818 8.652471 4.863502 9.893272 3.674771 11.171614 2.474471 0.000000 3.993785 2.481597 2.781010 7.906655 6.831106 9.296435 5.405381 10.427588 4.447865 11.789108 3.000927 1.397526 0.000000 3.987087 2.323136 4.222301 8.318681 7.013060 9.497901 5.887267 10.802031 4.586819 12.003013 3.662510 1.407626 2.460716 0.000000 2.694719 3.720018 4.139727 9.286152 8.217013 10.680757 6.793059 11.800698 5.818026 13.169285 4.392187 2.400456 1.398176 2.819989 0.000000 2.694960 3.615182 5.211806 9.633665 8.364258 10.851415 7.177129 12.126874 5.921282 13.355639 4.863750 2.407191 2.826961 1.392500 2.448499 0.000000 1.724439 4.133415 5.156092 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5.200877 5.483684 2.617815 3.159932 6.857520 7.078078 2.548610 3.108296 7.799980 7.949974 0.000000 16.944545 11.028726 10.104987 4.780417 6.096829 3.539476 7.354575 2.204392 8.646069 1.105550 9.906054 12.383642 12.906893 13.341137 14.317829 14.707321 15.139275 4.938740 4.938210 6.265094 6.257010 3.819796 3.816453 7.466619 7.467604 2.529589 2.530000 8.805323 8.768695 1.787141 0.000000 16.181231 10.197654 9.544292 4.281712 5.314154 2.843029 6.713969 2.198022 7.831584 1.106442 9.187940 11.586237 12.231613 12.445538 13.641995 13.831498 14.364645 4.813732 4.468078 5.499730 5.188753 3.168384 2.612871 7.073159 6.840109 3.108158 2.547281 8.003274 7.754164 1.785795 1.787164 0.000000 4.974630 2.820270 2.219870 7.584173 6.596663 9.041061 5.096205 10.121637 4.340219 11.542238 2.825041 2.185101 1.089816 3.452780 2.179194 3.939035 3.430646 7.563022 7.486474 6.966557 6.896387 9.318428 9.257032 5.047707 4.948472 10.107019 10.044185 4.843756 4.795311 11.798654 12.322169 11.744487 0.000000 4.977129 2.530102 4.799874 8.506118 7.029007 9.544803 6.116167 10.987996 4.601731 12.082231 3.945020 2.167985 3.444698 1.093654 3.918996 2.182664 3.426549 8.745409 8.816313 6.901125 6.996568 9.451324 9.520243 6.440294 6.530296 11.172487 11.227519 4.374471 4.528384 12.051327 13.082362 12.103266 4.343921 0.000000 2.924779 4.695878 4.728153 10.089626 9.058145 11.535761 7.580962 12.630831 6.685556 14.047756 5.182434 3.429386 2.175707 3.919189 1.093652 3.446901 2.175172 10.051140 9.988118 9.360451 9.305417 11.778657 11.725689 7.514330 7.442508 12.601276 12.545516 7.046175 7.024296 14.286185 14.831576 14.236681 2.509625 5.012647 0.000000 2.926932 4.549072 6.379560 10.818920 9.397339 11.953903 8.320521 13.354066 6.878550 14.513662 5.888531 3.439992 3.942539 2.179319 3.447960 1.093341 2.180380 10.987038 11.039196 9.331259 9.399958 11.903091 11.954129 8.531088 8.595297 13.489330 13.530454 6.752268 6.865746 14.514323 15.487725 14.553279 5.032353 2.526922 4.347220 0.000000 2.7697406 0.0801570 0.0781812 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= 191 191 191 191 191 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 7924 LenP2D= 24956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.49D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 191 191 191 192 192 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1153.97094042922 -1154.01417957541 -0.043239146187 -1154.26017260216 -0.245993026748 -1153.21612813623 1.044044465926 -1154.26639394869 -1.050265812457 -1154.38464303731 -0.118249088626 -1154.38656745689 -0.001924419580 -1154.38679058011 -0.000223123221 -1154.38686814430 -0.000077564191 -1154.38687483241 -0.000006688108 -1154.38708948652 -0.000214654111 -1154.38708962653 -0.000000140001 -1154.38708967384 -0.000000047316 -1154.38708990990 -0.000000236059 -1154.38708994995 -0.000000040053 -1154.38708995057 -0.000000000617 -1154.38708995065 -0.000000000083 -1154.38708995067 -0.000000000019 -1154.38708995 18 1.150402703037e+03 -5.058458505716e+03 1.579512184396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.95340891e-01 3.24614097e-01 -5.43825039e-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 17 8 8 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 1 1 1 1 -0.046499507 0.003255693 0.007795541 0.003827416 0.009029056 -0.010055098 -0.000916324 -0.049071229 0.054329713 0.000562539 0.001010857 -0.005325757 -0.001006514 -0.000612013 0.005226883 0.000847559 -0.000993247 0.005646326 0.001714051 -0.004206740 -0.000703234 0.001115237 0.000164102 -0.000109419 0.009140732 0.001331386 -0.002391045 0.005926270 -0.000011052 0.002616540 0.006811375 0.042839092 -0.052593452 0.000213590 0.005899406 -0.007091672 0.003616033 -0.010603753 0.011119733 0.000509897 -0.000736458 0.000803310 -0.002436725 -0.002571828 0.003462256 -0.003800130 0.005393857 -0.005162451 0.022821062 -0.001781661 -0.003595382 -0.000232525 0.001803238 0.000090185 0.000020432 -0.001620882 -0.000582189 -0.000048180 0.001813459 0.000238279 -0.000087874 -0.001895750 -0.000213932 -0.000233446 0.002159114 0.000267324 0.000138917 -0.002094114 -0.000403012 0.000059023 0.000868898 -0.001197093 0.000063835 0.001406873 -0.001909761 -0.001042875 0.001082587 0.000015259 -0.000781197 -0.001156312 -0.000354809 -0.002612090 -0.005449339 0.004370390 0.000564972 -0.000462400 0.003363738 -0.000761725 0.006201009 -0.002814871 0.005902157 -0.000116011 0.003616859 0.000101115 -0.004976366 -0.004668117 -0.002572086 0.002699556 -0.002411690 0.002162466 0.001055703 -0.001719086 -0.001225951 -0.000718026 0.001108793 -0.001861531 0.001063295 -0.000769061 0.054329713 0.011358815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1154.40093783821 -1154.40100180537 -0.000063967166 -1154.40100178096 0.000000024410 -1154.40100188154 -0.000000100576 -1154.40100194782 -0.000000066282 -1154.40100195000 -0.000000002185 -1154.40100195016 -0.000000000153 -1154.40100195021 -0.000000000054 -1154.40100195 8 1.149534884814e+03 -5.012693012661e+03 1.557134443174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 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 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-0.73180 0.50560 -0.38301 0.03450 -0.76239 0.02331 -0.07602 0.08515 -0.82280 -0.83729 -0.23197 -0.25180 0.21963 0.15492 -0.04062 0.38260 0.16346 -0.69339 -0.08314 0.97377 -1.28607 -0.70018 -0.13484 -0.79743 0.19171 1.47006 -0.40156 -0.19618 0.00108 -0.32129 0.94798 0.41039 -0.62689 -0.30532 -0.52508 -2.47163 -0.83104 0.74871 0.05099 1.49814 0.26042 0.95525 -0.77026 -2.56680 1.31035 -0.06313 0.11694 -0.40783 0.00061 -0.08821 -0.05570 -0.26675 -0.07940 -0.02982 0.08968 0.03405 -0.12812 0.00356 -0.02049 -0.00896 -0.00314 -0.00368 0.00079 -0.00368 -0.00076 0.07280 -0.02974 -0.02770 -0.05435 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 0.74383 1.22402 0.97457 1.01044 1.08775 0.92851 1.78199 1.80269 1.80287 0.22890 0.22774 0.22743 0.65935 0.91802 0.92337 0.56822 0.97848 0.96848 1.13233 0.85934 0.94627 0.89627 0.98609 1.23449 1.21748 0.16428 0.44991 0.40229 1.13253 0.85915 0.97752 0.85746 1.31439 1.01959 1.04490 0.42969 0.33552 0.24452 1.17431 0.81422 0.72368 0.61982 0.85795 0.91145 0.88309 0.04467 0.19417 0.14917 1.17430 0.81422 0.72292 0.62218 0.85883 0.91021 0.88398 0.04522 0.18521 0.14811 1.17432 0.81424 0.72487 0.61202 0.85839 0.90921 0.88197 0.04025 0.18902 0.14687 1.17428 0.81425 0.72321 0.61967 0.84570 0.92639 0.88958 0.04331 0.20718 0.12677 1.17431 0.81428 0.72445 0.60750 0.85235 0.91227 0.88449 0.04617 0.19092 0.14976 1.17424 0.81414 0.72529 0.65512 0.84995 0.93040 0.90715 0.07328 0.22206 0.17074 1.17426 0.81436 0.72494 0.68443 0.88201 0.91425 0.90263 0.16508 0.22850 0.20497 1.17471 0.81386 0.80681 0.28454 0.85920 0.73922 0.81311 0.07109 0.14763 0.08621 1.17446 0.81406 0.77464 0.30715 0.73619 0.86578 0.92651 -0.07352 0.12550 -0.02172 1.17436 0.81411 0.75393 0.53464 0.92715 0.80919 0.88876 0.02700 0.21444 0.15579 1.17436 0.81409 0.75236 0.55263 0.91362 0.81498 0.89378 0.05515 0.22292 0.19124 1.17438 0.81408 0.75321 0.53570 0.91042 0.81106 0.89329 -0.01808 0.19172 0.12595 1.17438 0.81412 0.75473 0.51291 0.92244 0.81060 0.88320 0.04044 0.18261 0.08479 1.17450 0.81401 0.75035 0.64614 0.75185 0.86386 0.91945 -0.04274 0.18382 0.05642 0.51334 0.29415 0.51330 0.29407 0.51361 0.29581 0.51352 0.29666 0.51347 0.29898 0.51348 0.29907 0.51245 0.27262 0.51196 0.26828 0.51410 0.29005 0.51407 0.29015 0.50617 0.24120 0.50536 0.24366 0.51093 0.27941 0.51132 0.27222 0.51094 0.27934 0.50523 0.18656 0.51070 0.22666 0.51083 0.23185 0.51114 0.22955 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 Cl O O 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 H H H H -0.056661 -0.288744 -0.215264 -0.372532 -0.365196 -0.351164 -0.370336 -0.356507 -0.522370 -0.695437 0.203613 0.370929 -0.299379 -0.385124 -0.191733 -0.180231 -0.117653 0.192511 0.192630 0.190577 0.189821 0.187555 0.187451 0.214924 0.219756 0.195845 0.195780 0.252634 0.250980 0.209662 0.216467 0.209719 0.308205 0.262642 0.257322 0.259307 0.00000 1.04423164e+00 3.20641360e-01 -6.36848174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6542 0.8150 -1.6187 3.2139 -121.1358 -109.4222 -108.3235 -0.8581 1.9839 -1.8014 -8.1753 3.5383 4.6370 -0.8581 1.9839 -1.8014 189.0913 -4.6117 -18.3421 27.3817 0.5203 -9.2506 2.9716 1.9099 -6.9490 20.9485 -17894.1545 -264.0588 -473.5626 52.7582 112.7706 110.7311 84.4613 -21.6855 78.7046 -2825.0369 -2784.7721 -115.3588 -54.9463 -5.3223 24.7931 0 -1154.401002 7.454E-9 2.327E-5 -6.0781405,2.6306459,3.4474946,-0.6380018,1.4749792,-1.3392802 C01 [X(C14H19Cl1O2)] 1.0442316 0.3206414 -0.6368482 @ -0.000031528 -0.000001486 0.000010692 0.000015712 0.000034971 0.000035586 0.000007736 0.000059579 -0.000079775 0.000005957 0.000004260 -0.000020767 -0.000004731 -0.000003407 0.000027230 -0.000005708 0.000002185 0.000023914 -0.000033131 0.000007125 -0.000079471 0.000000488 0.000005221 -0.000024628 0.000059110 0.000014303 0.000103995 -0.000018274 -0.000003689 0.000000455 -0.000018948 -0.000091396 0.000061903 -0.000005658 -0.000018052 -0.000012936 0.000033187 0.000010057 -0.000006635 -0.000001359 0.000006680 -0.000016522 -0.000015663 -0.000000201 0.000020372 -0.000010426 0.000007928 -0.000002091 0.000016099 -0.000003089 0.000004947 0.000003571 0.000005464 0.000002821 -0.000005312 -0.000007540 -0.000001134 0.000002709 0.000000824 -0.000002460 0.000000837 -0.000008720 -0.000012146 0.000003771 0.000001163 -0.000005075 -0.000002823 -0.000006630 -0.000012583 0.000003329 0.000006117 0.000016612 0.000007940 -0.000008785 0.000015334 0.000004252 0.000002297 0.000007513 -0.000002122 -0.000002950 -0.000000863 -0.000016936 -0.000002440 -0.000031021 -0.000009911 -0.000000695 -0.000027385 0.000000085 0.000006857 -0.000007154 0.000005420 -0.000001447 0.000000172 0.000003177 -0.000008956 -0.000008536 0.000004999 -0.000002016 0.000008263 0.000006331 -0.000003456 0.000001216 -0.000003226 0.000002502 0.000006049 0.000001046 -0.000002578 0.000004106 235.6015999999999 AuxInfo=1/0/N:10,8,6,4,5,7,9,15,16,13,14,17,12,11,1,3,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36ClOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s2s3s9;s2;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000230152 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6015999999999 0 1 AuxInfo=1/0/N:10,8,6,4,5,7,9,15,16,13,14,17,12,11,1,3,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36ClOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s2s3s9;s2;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31615.inp" -scrdir="/scratch/" chk=000230152-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230152 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 35 16 16 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 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 (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| 0.000113 0.000043 0.083271 0.028622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.431403e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1151.6227012619 216 496 216 68 68 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 36 36 36 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 0 235.6015999999999 AuxInfo=1/0/N:10,8,6,4,5,7,9,15,16,13,14,17,12,11,1,3,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36ClOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s2s3s9;s2;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.037858 0.000000 7.010708 2.358141 0.000000 12.166074 6.301175 5.365074 0.000000 10.922984 4.941846 4.436838 1.545296 0.000000 13.494233 7.522016 6.831624 1.545309 2.580524 0.000000 9.590382 3.775032 2.909008 2.575961 1.544507 3.959788 0.000000 14.748194 8.862892 7.903329 2.582329 3.964480 1.545844 5.158274 0.000000 8.381907 2.385006 2.477019 3.943731 2.557638 5.138141 1.540886 6.487777 0.000000 16.064507 10.097788 9.323480 3.960643 5.156527 2.576012 6.499971 1.544100 7.714114 0.000000 7.039306 1.417369 1.246936 5.130161 3.921586 6.469272 2.554807 7.712225 1.518010 9.031868 0.000000 4.617998 1.427322 2.948843 7.624453 6.321528 8.899971 5.059324 10.201657 3.769964 11.475068 2.526142 0.000000 4.117129 2.532252 2.893945 8.130482 6.993575 9.522343 5.570995 10.703796 4.549831 12.069693 3.075827 1.415906 0.000000 4.104460 2.369851 4.330458 8.648908 7.245612 9.814182 6.141847 11.194404 4.710660 12.382699 3.725219 1.413978 2.463714 0.000000 2.795439 3.787371 4.266976 9.542850 8.403705 10.936371 6.985010 12.114264 5.938517 13.483868 4.482967 2.435328 1.414328 2.825564 0.000000 2.794654 3.686218 5.347557 9.986255 8.613554 11.189268 7.447607 12.547086 6.063604 13.761944 4.953154 2.445047 2.849221 1.409221 2.458822 0.000000 1.823940 4.214852 5.299305 10.364525 9.103702 11.677588 7.788880 12.946718 6.559407 14.249817 5.235242 2.794060 2.440360 2.425367 1.406476 1.409431 0.000000 12.209899 6.487689 5.371660 1.109964 2.180387 2.180256 2.808802 2.809922 4.236302 4.251064 5.268748 7.750618 8.164060 8.824232 9.558240 10.125726 10.432645 0.000000 12.204382 6.502501 5.295103 1.110015 2.180170 2.179830 2.798881 2.812093 4.234419 4.248891 5.242990 7.754193 8.123533 8.864097 9.520726 10.157732 10.429608 1.775687 0.000000 11.041740 5.042172 4.897877 2.178886 1.110410 2.811365 2.183821 4.252002 2.784354 5.276553 4.216827 6.444817 7.250843 7.232476 8.636406 8.620283 9.223710 2.530992 3.094804 0.000000 11.046107 5.070205 4.827034 2.178752 1.110390 2.802607 2.181964 4.247675 2.790157 5.265725 4.195759 6.458944 7.216986 7.288958 8.606610 8.666326 9.230568 3.094831 2.537638 1.776925 0.000000 13.593325 7.589976 7.143690 2.181523 2.809524 1.110384 4.252977 2.179564 5.255995 2.804128 6.655029 8.990145 9.716180 9.805770 11.119574 11.196064 11.773987 2.538283 3.096416 2.583076 3.123176 0.000000 13.590143 7.604948 7.086793 2.181033 2.811628 1.110291 4.247465 2.179300 5.256756 2.799161 6.636192 8.995266 9.683388 9.844340 11.088589 11.227528 11.773151 3.096318 2.534593 3.140892 2.575886 1.776205 0.000000 9.634480 4.069710 2.901254 2.808973 2.184240 4.256186 1.107086 5.282835 2.176488 6.689886 2.808920 5.236905 5.605642 6.378854 6.992230 7.625141 7.868034 2.585905 3.120339 2.547061 3.099169 4.458951 4.788947 0.000000 9.632306 4.094918 2.780303 2.817271 2.184976 4.255559 1.106671 5.287658 2.175360 6.687642 2.771135 5.245914 5.556782 6.432332 6.950260 7.667334 7.868550 3.148075 2.584305 3.100848 2.538969 4.793216 4.443403 1.768921 0.000000 14.784402 8.995723 7.908989 2.811181 4.251281 2.178567 5.278564 1.109203 6.668856 2.181936 7.805132 10.295906 10.729871 11.329316 12.126983 12.657501 13.001220 2.582187 3.138110 4.439757 4.781425 2.531534 3.093366 5.168039 5.472736 0.000000 14.776179 9.003999 7.851454 2.806174 4.249438 2.178451 5.269082 1.109241 6.665388 2.181744 7.784001 10.295601 10.694506 11.358628 12.092823 12.680983 12.995324 3.126275 2.579066 4.783645 4.441627 3.093518 2.534980 5.449273 5.163351 1.774587 0.000000 8.493514 2.551292 3.200871 4.266662 2.828562 5.299573 2.199122 6.705197 1.107242 7.836732 2.139619 3.933694 4.894229 4.654293 6.220386 6.034894 6.683054 4.453656 4.799649 2.599108 3.160911 5.182183 5.485319 2.544805 3.105095 6.823714 7.053234 0.000000 8.537755 2.629737 3.140573 4.244088 2.792719 5.259224 2.193791 6.674990 1.108739 7.794057 2.134041 3.989750 4.890380 4.761745 6.225064 6.125956 6.729826 4.781655 4.450973 3.099652 2.565623 5.427292 5.141340 3.103104 2.561406 7.028087 6.806651 1.763137 0.000000 16.188582 10.189957 9.592026 4.285011 5.315282 2.842726 6.721344 2.198342 7.834213 1.106494 9.205783 11.586231 12.262651 12.418187 13.672391 13.809442 14.369783 4.477589 4.814802 5.200878 5.483685 2.617815 3.159932 6.857520 7.078078 2.548610 3.108296 7.799980 7.949974 0.000000 16.944546 11.028726 10.104987 4.780417 6.096829 3.539476 7.354575 2.204392 8.646069 1.105549 9.906054 12.383642 12.906892 13.341137 14.317829 14.707321 15.139274 4.938740 4.938209 6.265095 6.257011 3.819795 3.816453 7.466619 7.467603 2.529589 2.530000 8.805323 8.768695 1.787141 0.000000 16.181231 10.197654 9.544292 4.281711 5.314154 2.843029 6.713969 2.198021 7.831584 1.106441 9.187940 11.586238 12.231613 12.445538 13.641995 13.831497 14.364645 4.813732 4.468078 5.499730 5.188754 3.168383 2.612871 7.073158 6.840108 3.108158 2.547281 8.003274 7.754165 1.785795 1.787163 0.000000 4.974630 2.820269 2.219870 7.584173 6.596663 9.041060 5.096205 10.121637 4.340218 11.542238 2.825040 2.185101 1.089816 3.452779 2.179194 3.939034 3.430645 7.563022 7.486474 6.966557 6.896387 9.318428 9.257032 5.047707 4.948472 10.107019 10.044185 4.843756 4.795311 11.798655 12.322169 11.744487 0.000000 4.977129 2.530102 4.799874 8.506118 7.029007 9.544803 6.116167 10.987996 4.601732 12.082231 3.945021 2.167985 3.444699 1.093654 3.918996 2.182664 3.426548 8.745409 8.816314 6.901125 6.996568 9.451324 9.520244 6.440295 6.530297 11.172488 11.227520 4.374471 4.528384 12.051328 13.082362 12.103267 4.343921 0.000000 2.924779 4.695878 4.728153 10.089627 9.058145 11.535761 7.580963 12.630831 6.685556 14.047755 5.182434 3.429386 2.175707 3.919189 1.093652 3.446900 2.175172 10.051140 9.988118 9.360450 9.305416 11.778657 11.725689 7.514330 7.442508 12.601276 12.545516 7.046175 7.024296 14.286185 14.831576 14.236680 2.509624 5.012646 0.000000 2.926933 4.549072 6.379560 10.818920 9.397339 11.953902 8.320521 13.354065 6.878550 14.513662 5.888531 3.439992 3.942539 2.179319 3.447960 1.093341 2.180380 10.987038 11.039196 9.331258 9.399957 11.903091 11.954129 8.531088 8.595297 13.489330 13.530454 6.752267 6.865746 14.514323 15.487724 14.553279 5.032353 2.526921 4.347220 0.000000 C14H19ClO2 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 0 235.6015999999999 AuxInfo=1/0/N:10,8,6,4,5,7,9,15,16,13,14,17,12,11,1,3,2/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:36ClOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s2s3s9;s2;s12;s12;s13;s14;s1s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7697413 0.0801570 0.0781812 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= 10440 NPrTT= 51773 LenC2= 7924 LenP2D= 24956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.49D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 190 191 191 191 192 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1153.99579252173 -1153.97279752755 0.022994994180 -1154.23393993616 -0.261142408615 -1154.05318960552 0.180750330645 -1154.36457900856 -0.311389403044 -1154.39895318108 -0.034374172520 -1154.40068650194 -0.001733320856 -1154.40094800910 -0.000261507164 -1154.40096879388 -0.000020784774 -1154.40097149192 -0.000002698047 -1154.40088989153 0.000081600397 -1154.40089008016 -0.000000188634 -1154.40089005082 0.000000029342 -1154.40089019951 -0.000000148686 -1154.40089021040 -0.000000010893 -1154.40089021106 -0.000000000660 -1154.40089021112 -0.000000000063 -1154.40089021118 -0.000000000054 -1154.40089021 18 1.149535120509e+03 -5.012693213540e+03 1.557134501557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754542. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.56D+02 1.16D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.08D+02 3.12D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 6.28D-01 1.40D-01. 107 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 7.47D-04 5.49D-03. 63 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.44D-07 3.81D-05. 10 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.34D-11 3.46D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.05D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 506 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.426 0.149 150.592 -0.864 -0.637 96.608 373.764 3.099 309.291 -1.804 -2.872 159.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1676.100S Thu Jan 4 18:40:01 2018 -100.70549 -18.82729 -18.77800 -10.04670 -9.98645 -9.97263 -9.93081 -9.92895 -9.92779 -9.92386 -9.92220 -9.90034 -9.89561 -9.89019 -9.88904 -9.88806 -9.88009 -9.18451 -7.01028 -6.99652 -6.99620 -1.02532 -0.95630 -0.81620 -0.76972 -0.74136 -0.71798 -0.70145 -0.69172 -0.66910 -0.62748 -0.59347 -0.57470 -0.55261 -0.52584 -0.51949 -0.51246 -0.45713 -0.45415 -0.44594 -0.43944 -0.42303 -0.41280 -0.40784 -0.40057 -0.39766 -0.38147 -0.37558 -0.36644 -0.35630 -0.35531 -0.34214 -0.33467 -0.33321 -0.32849 -0.31809 -0.31615 -0.30230 -0.29942 -0.28406 -0.28250 -0.27730 -0.27503 -0.27161 -0.27021 -0.24763 -0.24072 -0.21678 -0.07145 -0.05803 -0.03524 -0.01720 0.05120 0.07444 0.08450 0.08480 0.08981 0.10647 0.10967 0.11165 0.13246 0.13622 0.13768 0.14054 0.14563 0.15060 0.15518 0.15976 0.16300 0.16454 0.17835 0.18002 0.18729 0.19293 0.19462 0.19907 0.20001 0.21125 0.21836 0.22074 0.23192 0.23803 0.24188 0.24845 0.25405 0.26573 0.27088 0.27590 0.27890 0.29163 0.29836 0.30586 0.30975 0.31302 0.31809 0.32745 0.33320 0.33871 0.34253 0.35192 0.35994 0.36147 0.36594 0.37167 0.37671 0.38611 0.39580 0.39820 0.40763 0.41497 0.42477 0.43863 0.44204 0.44474 0.44817 0.47252 0.47819 0.48838 0.49564 0.49924 0.50952 0.51943 0.52211 0.55211 0.59480 0.59958 0.60461 0.61682 0.63324 0.67683 0.68213 0.71180 0.72696 0.73022 0.75073 0.77843 0.80464 0.81312 0.84235 0.86143 0.88391 0.89206 0.91907 0.92828 0.94025 0.95073 0.95458 0.97761 0.98417 0.98990 1.00913 1.01094 1.03518 1.04586 1.05801 1.08372 1.08962 1.09688 1.10581 1.14869 1.15484 1.15593 1.16953 1.18015 1.20070 1.22017 1.23989 1.25688 1.29001 1.36763 1.41752 1.45245 1.52095 1.65176 1.72456 5.87233 5.90351 5.90711 8.80055 22.25124 22.39696 22.48999 22.50731 22.55331 22.56332 22.60187 22.60281 22.63732 22.66201 22.67135 22.67521 22.68508 22.75251 41.49731 41.52829 217.70172 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 Cl O O 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 H H H H -0.056686 -0.288831 -0.215387 -0.372492 -0.365164 -0.351112 -0.370305 -0.356434 -0.522360 -0.695484 0.203888 0.370980 -0.299446 -0.385140 -0.191698 -0.180274 -0.117641 0.192491 0.192611 0.190559 0.189804 0.187534 0.187431 0.214908 0.219747 0.195825 0.195756 0.252622 0.250968 0.209664 0.216473 0.209725 0.308169 0.262664 0.257323 0.259314 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 Cl O O C C C C C C C C C C C C C C -0.056686 -0.288831 -0.215387 0.012611 0.015199 0.023853 0.064350 0.035147 -0.018771 -0.059622 0.203888 0.370980 0.008722 -0.122477 0.065625 0.079040 -0.117641 0.00000 -1.03804895e+00 7.21689433e-01 1.81778687e-02 2.68426014e+02 1.48783694e-01 1.50591798e+02 -8.64386242e-01 -6.36809786e-01 9.66078852e+01 -41.0316 -6.8649 -2.1315 -0.0015 0.0014 0.0016 8.4249 11.4180 27.2110 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.7726 10.3745 27.1720 37.5185 43.8371 59.7835 81.7759 91.1370 124.9492 129.2719 150.7103 156.9487 166.1498 230.0902 241.7713 278.0199 316.4067 331.8943 358.6022 409.6771 414.0023 420.7890 480.5656 499.1246 534.8897 612.9574 629.4627 698.3265 699.9967 719.6278 725.6082 757.8351 768.6024 820.5261 822.6988 837.0258 886.6609 890.6831 905.8768 950.8775 972.1100 993.4324 994.6354 1000.2426 1028.5777 1052.8780 1066.8592 1078.0424 1082.5489 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