Gaussian 09 GINC-KIMIK2027 CBGUSER 000249922 EM64L-G09RevD.01 2-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 243.04449999999986 0 1 AuxInfo=1/0/N:16,9,7,8,5,6,12,15,4,14,10,13,11,2,1,3/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:32ClClOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s3s10;s10;s1s11;s2s12;s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23132.inp" -scrdir="/scratch/" chk=000249922.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 000249922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 16 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 34.9688527 34.9688527 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 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 3 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 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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 16 16 16 13 14 11 16 5 6 10 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 12 13 14 28 15 15 29 30 31 32 1.7128 1.7245 1.3887 1.4534 1.5429 1.5429 1.5113 1.1244 1.5347 1.1052 1.1065 1.5345 1.106 1.1065 1.5354 1.107 1.1061 1.5352 1.1061 1.1072 1.1069 1.1058 1.4108 1.402 1.4053 1.3967 1.0917 1.3953 1.3969 1.0908 1.0933 1.0929 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 10 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 4 4 11 3 3 10 10 10 14 1 1 11 2 2 12 13 13 14 3 3 3 30 30 31 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 6 10 17 10 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 12 12 10 13 13 14 28 28 11 15 15 12 15 15 14 29 29 30 31 32 31 32 32 114.1294 110.8452 110.6226 108.2947 110.8891 107.6541 108.419 110.6071 109.9769 110.1852 110.1692 109.7261 106.0794 110.5836 110.4083 109.6904 109.783 110.1246 106.158 111.3175 109.89 109.7847 109.7302 109.9165 106.0661 111.3584 109.7565 109.832 109.9483 109.8169 105.9873 111.3005 109.734 109.9261 109.7244 109.9294 106.0921 120.1123 121.775 118.111 119.5039 119.2762 120.9861 119.8909 119.966 120.143 119.3037 119.8155 120.8777 118.8195 118.608 122.5724 117.5599 121.0818 121.3578 110.7312 109.8922 101.686 111.651 110.9795 111.4871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 16 16 11 11 11 6 6 6 10 10 10 17 17 17 5 5 5 10 10 10 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 4 4 12 12 4 4 11 11 3 3 10 10 10 10 28 28 1 1 11 11 2 2 12 12 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 13 30 31 32 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 11 12 11 12 11 12 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 3 13 3 13 14 28 14 28 1 15 1 15 2 15 2 15 14 29 14 29 13 29 13 29 101.0966 -84.4023 60.4917 -63.3209 178.4747 -56.7388 -178.652 64.7566 179.8292 57.916 -58.6755 61.1446 -60.7686 -177.36 56.7148 -64.9857 178.3659 179.9934 58.2929 -58.3555 -61.5583 176.7413 60.0929 -116.0795 64.4036 120.5138 -59.0031 2.5296 -176.9873 55.999 -65.7744 177.9359 177.799 56.0257 -60.2641 -65.767 172.4597 56.1699 -55.9877 -177.9727 65.8828 66.0805 -55.9044 -172.0489 -177.3826 60.6325 -55.512 -55.3746 66.274 -177.4133 66.4916 -171.8599 -55.5472 -177.235 -55.5865 60.7262 55.3871 -66.2671 177.4239 177.2609 55.6068 -60.7022 -66.4923 171.8536 55.5446 -4.7517 -179.1564 174.7827 0.378 179.4824 -0.4481 -0.0438 -179.9743 4.5891 -174.7669 179.0063 -0.3497 179.783 -0.3351 -0.2867 179.5953 -179.3747 0.3808 -0.0219 179.7335 -179.7526 0.4927 0.3652 -179.3895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 45532 LenC2= 8368 LenP2D= 27002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.72D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00461 0.00484 0.00584 0.00972 0.01343 0.01507 0.01818 0.01881 0.01987 0.02011 0.02087 0.02097 0.02130 0.02133 0.02143 0.02597 0.03658 0.03757 0.03877 0.04227 0.04751 0.04809 0.04832 0.05245 0.05478 0.05557 0.06018 0.06507 0.08031 0.08043 0.08070 0.08094 0.08123 0.08279 0.08570 0.10252 0.10613 0.12026 0.12063 0.13531 0.14773 0.15956 0.15971 0.16044 0.16061 0.16134 0.16921 0.17544 0.21158 0.23516 0.23943 0.24670 0.24981 0.25022 0.25122 0.26958 0.27172 0.27220 0.27760 0.28673 0.28701 0.29058 0.29783 0.31349 0.31376 0.32903 0.32926 0.32944 0.32983 0.32999 0.33017 0.33033 0.33049 0.33094 0.33263 0.33444 0.34047 0.34311 0.34456 0.34623 0.34727 0.39458 0.41670 0.42377 0.45293 0.46098 0.46367 0.48054 0.50618 RFO step: Lambda=-2.31365211D-08. 1 2 3 0.00180690 0.00000156 0.00000000 0.00000089 0.00000002 0.00000002 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 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 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 3.44084 3.44820 2.66347 2.79699 2.94282 2.94238 2.88212 2.09234 2.92358 2.09354 2.09695 2.92386 2.09695 2.09120 2.92356 2.09748 2.09246 2.92339 2.09236 2.09695 2.09751 2.09219 2.69475 2.68102 2.67867 2.65282 2.06711 2.65785 2.66022 2.06408 2.08843 2.09292 2.07904 2.00875 1.92235 1.95094 1.88576 1.95333 1.87281 1.87506 1.94367 1.91670 1.90877 1.92642 1.90643 1.85987 1.94134 1.91145 1.91198 1.90562 1.92709 1.86472 1.94410 1.90618 1.91719 1.90460 1.92578 1.86412 1.94645 1.91587 1.90489 1.92531 1.90626 1.86304 1.93852 1.90600 1.92358 1.90643 1.92361 1.86405 2.10805 2.10367 2.07144 2.08637 2.11175 2.08299 2.09655 2.09558 2.09106 2.08547 2.06248 2.13509 2.08063 2.06733 2.13522 2.04503 2.11441 2.12371 1.93754 1.92804 1.83825 1.91928 1.91712 1.92226 1.78773 -1.42340 1.04733 -1.08658 3.12139 -0.97753 -3.11684 1.13120 3.12260 0.98329 -1.05186 1.06307 -1.07624 -3.11138 0.97616 -1.13185 3.11150 -3.12534 1.04984 -0.99000 -1.07249 3.10269 1.06284 -2.03250 1.11654 2.08490 -1.04924 0.03341 -3.10074 0.97746 -1.12753 3.11659 3.11117 1.00618 -1.03288 -1.13263 3.04556 1.00650 -0.97753 -3.11674 1.13018 1.13390 -1.00531 -3.04158 -3.10411 1.03986 -0.99640 -0.96224 1.14138 -3.09925 1.14368 -3.03588 -0.99333 -3.09642 -0.99280 1.04975 0.96354 -1.13983 3.10054 3.09733 0.99396 -1.04886 -1.14337 3.03645 0.99363 -0.05429 -3.12750 3.07998 0.00678 3.13675 -0.00561 0.00245 -3.13991 0.04045 -3.08273 3.11263 -0.01055 3.13713 -0.00864 -0.00370 3.13372 -3.11880 0.01446 0.00461 3.13787 -3.14066 0.00931 0.00508 -3.12814 0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00021 0.00009 -0.00007 0.00007 0.00000 0.00005 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 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-0.00003 -0.00007 -0.00003 -0.00007 -0.00011 -0.00007 -0.00001 -0.00005 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00001 0.00004 0.00009 0.00004 0.00010 0.00015 -0.00006 -0.00001 -0.00008 -0.00013 0.00008 0.00004 -0.00020 0.00000 -0.00026 -0.00007 -0.00002 -0.00008 0.00003 -0.00003 0.00026 0.00019 0.00007 0.00000 -0.00006 0.00002 0.00000 0.00007 -0.00005 -0.00008 0.00005 -0.00011 -0.00007 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00015 0.00006 -0.00021 -0.00001 0.00004 -0.00003 0.00000 0.00007 -0.00002 -0.00003 0.00001 -0.00002 -0.00004 -0.00002 0.00008 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 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0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00004 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00018 -0.00005 0.00029 0.00007 -0.00031 -0.00003 0.00003 -0.00005 -0.00001 0.00010 -0.00001 -0.00008 0.00005 -0.00001 -0.00013 -0.00003 0.00012 -0.00001 0.00005 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00005 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00008 0.00008 -0.00013 0.00021 -0.00008 0.00002 -0.00002 0.00000 0.00009 -0.00007 -0.00002 0.00008 0.00004 -0.00011 0.00012 -0.00011 -0.00001 0.00010 -0.00006 0.00004 -0.00009 0.00002 0.00000 0.00145 0.00143 -0.00055 -0.00046 -0.00045 -0.00015 -0.00010 -0.00021 0.00008 0.00013 0.00001 -0.00017 -0.00012 -0.00023 0.00007 0.00001 0.00003 0.00018 0.00013 0.00015 0.00003 -0.00003 0.00000 -0.00245 -0.00194 -0.00238 -0.00186 -0.00219 -0.00167 0.00016 0.00016 0.00011 0.00011 0.00011 0.00006 0.00013 0.00012 0.00008 0.00002 0.00003 -0.00001 -0.00007 -0.00005 -0.00010 0.00006 0.00008 0.00004 -0.00005 -0.00008 -0.00002 -0.00004 -0.00007 -0.00002 0.00002 -0.00002 0.00004 -0.00004 0.00000 -0.00006 -0.00005 -0.00001 -0.00007 -0.00001 0.00003 -0.00003 0.00045 0.00046 -0.00005 -0.00005 -0.00039 -0.00039 0.00011 0.00012 -0.00026 -0.00003 -0.00028 -0.00005 -0.00001 -0.00008 -0.00002 -0.00009 0.00031 0.00020 0.00008 -0.00003 -0.00009 0.00003 -0.00001 0.00010 3.44101 3.44821 2.66345 2.79696 2.94275 2.94244 2.88214 2.09234 2.92361 2.09352 2.09696 2.92387 2.09697 2.09118 2.92357 2.09748 2.09245 2.92340 2.09235 2.09695 2.09751 2.09218 2.69477 2.68099 2.67869 2.65286 2.06712 2.65784 2.66020 2.06411 2.08843 2.09294 2.07904 2.00893 1.92230 1.95123 1.88582 1.95303 1.87279 1.87509 1.94363 1.91669 1.90886 1.92641 1.90635 1.85992 1.94133 1.91133 1.91196 1.90574 1.92708 1.86477 1.94409 1.90618 1.91716 1.90461 1.92577 1.86417 1.94647 1.91587 1.90486 1.92530 1.90624 1.86309 1.93848 1.90599 1.92358 1.90643 1.92361 1.86410 2.10805 2.10359 2.07152 2.08624 2.11196 2.08291 2.09656 2.09556 2.09106 2.08556 2.06241 2.13507 2.08071 2.06737 2.13510 2.04514 2.11430 2.12371 1.93764 1.92798 1.83829 1.91919 1.91714 1.92225 1.78919 -1.42197 1.04678 -1.08705 3.12094 -0.97768 -3.11694 1.13099 3.12267 0.98341 -1.05185 1.06291 -1.07635 -3.11161 0.97622 -1.13183 3.11153 -3.12516 1.04997 -0.98985 -1.07247 3.10266 1.06284 -2.03496 1.11460 2.08253 -1.05110 0.03121 -3.10241 0.97763 -1.12738 3.11671 3.11129 1.00628 -1.03282 -1.13251 3.04567 1.00657 -0.97751 -3.11671 1.13018 1.13383 -1.00537 -3.04167 -3.10404 1.03994 -0.99636 -0.96229 1.14130 -3.09927 1.14364 -3.03596 -0.99335 -3.09641 -0.99282 1.04979 0.96350 -1.13983 3.10047 3.09728 0.99395 -1.04893 -1.14337 3.03648 0.99360 -0.05384 -3.12703 3.07993 0.00673 3.13635 -0.00600 0.00256 -3.13979 0.04019 -3.08276 3.11235 -0.01060 3.13712 -0.00872 -0.00371 3.13363 -3.11849 0.01465 0.00469 3.13784 -3.14075 0.00934 0.00506 -3.12804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.006291 0.001807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.897792e-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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 16 16 16 13 14 11 16 5 6 10 17 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 12 13 14 28 15 15 29 30 31 32 1.8208 1.8247 1.4094 1.4801 1.5573 1.557 1.5252 1.1072 1.5471 1.1079 1.1097 1.5472 1.1097 1.1066 1.5471 1.1099 1.1073 1.547 1.1072 1.1097 1.11 1.1071 1.426 1.4187 1.4175 1.4038 1.0939 1.4065 1.4077 1.0923 1.1052 1.1075 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 5 6 6 10 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 4 4 11 3 3 10 10 10 14 1 1 11 2 2 12 13 13 14 3 3 3 30 30 31 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 6 10 17 10 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 12 12 10 13 13 14 28 28 11 15 15 12 15 15 14 29 29 30 31 32 31 32 32 115.0929 110.1424 111.7805 108.046 111.9178 107.3042 107.4332 111.3644 109.8188 109.3642 110.3757 109.2305 106.5625 111.2306 109.5183 109.5485 109.1842 110.4141 106.8405 111.3888 109.2158 109.8469 109.1257 110.339 106.8062 111.5234 109.7715 109.1422 110.3124 109.2205 106.7443 111.069 109.2059 110.2131 109.2305 110.2148 106.802 120.7823 120.5317 118.6847 119.5405 120.9943 119.3466 120.1232 120.068 119.8088 119.4888 118.1715 122.3316 119.2114 118.4492 122.3389 117.1715 121.1469 121.6798 111.0131 110.4683 105.324 109.9665 109.8431 110.1371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 16 16 11 11 11 6 6 6 10 10 10 17 17 17 5 5 5 10 10 10 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 4 4 12 12 4 4 11 11 3 3 10 10 10 10 28 28 1 1 11 11 2 2 12 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 13 30 31 32 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 11 12 11 12 11 12 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 3 13 3 13 14 28 14 28 1 15 1 15 2 15 2 15 14 29 14 29 13 29 13 102.4295 -81.555 60.0077 -62.2565 178.8427 -56.0084 -178.582 64.8129 178.9117 56.3381 -60.267 60.9097 -61.6639 -178.2691 55.9297 -64.8499 178.2756 -179.0689 60.1515 -56.723 -61.4494 177.771 60.8965 -116.4539 63.9729 119.4562 -60.1169 1.914 -177.6592 56.0045 -64.6029 178.5675 178.2571 57.6497 -59.1798 -64.8952 174.4975 57.6679 -56.0081 -178.5761 64.7548 64.9677 -57.6003 -174.2694 -177.8521 59.5799 -57.0893 -55.1324 65.3964 -177.5741 65.5279 -173.9433 -56.9137 -177.4121 -56.8833 60.1463 55.2069 -65.3073 177.6476 177.4641 56.9499 -60.0952 -65.5102 173.9756 56.9306 -3.1108 -179.1924 176.4701 0.3885 179.7223 -0.3214 0.1404 -179.9034 2.3176 -176.6273 178.3406 -0.6043 179.7445 -0.4949 -0.2119 179.5487 -178.6942 0.8283 0.2639 179.7865 -179.9468 0.5334 0.2909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.04449999999986 AuxInfo=1/0/N:16,9,7,8,5,6,12,15,4,14,10,13,11,2,1,3/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:32ClClOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s3s10;s10;s1s11;s2s12;s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377398 0.000000 2.938279 5.872843 0.000000 5.221181 5.234044 2.856535 0.000000 6.169804 5.606052 3.939574 1.542904 0.000000 6.200137 5.553426 3.937174 1.542887 2.540718 0.000000 7.462697 7.025873 4.918268 2.530317 1.534664 2.966196 0.000000 7.487555 6.983669 4.916155 2.529806 2.965384 1.534497 2.535101 0.000000 8.175625 7.280571 5.607883 2.961248 2.534900 2.535259 1.535365 1.535219 0.000000 4.015783 3.999827 2.418369 1.511334 2.511430 2.515451 3.868849 3.871062 4.362448 0.000000 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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 H 1S 2S 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 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 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 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 H 1S|2S|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 0.74381 1.22405 0.97441 1.00965 1.08891 0.92092 1.79426 1.79265 1.80211 0.22747 0.22747 0.22748 0.82185 0.80229 0.91416 0.74101 0.71371 0.95197 0.74381 1.22405 0.97436 1.00981 1.08697 0.92535 1.80184 1.78497 1.80225 0.22698 0.22818 0.22762 0.91648 0.70377 0.91446 0.91410 0.56686 0.96266 1.13227 0.85945 0.93846 0.90509 1.34955 1.00278 1.10042 0.45354 0.18707 0.33882 1.17426 0.81402 0.71739 0.63729 0.85251 0.92242 0.86808 -0.00655 0.19680 0.01462 1.17429 0.81417 0.72341 0.63250 0.87373 0.91131 0.87752 0.08576 0.21684 0.14441 1.17429 0.81418 0.72319 0.63566 0.87340 0.90014 0.89046 0.08345 0.18613 0.17158 1.17428 0.81424 0.72292 0.62006 0.86534 0.90316 0.89550 0.07899 0.18467 0.14549 1.17428 0.81424 0.72276 0.62150 0.86604 0.91182 0.88665 0.08104 0.20106 0.12826 1.17428 0.81428 0.72372 0.61677 0.90187 0.90198 0.85917 0.15788 0.18505 0.05752 1.17437 0.81376 0.75613 0.41282 0.92198 0.91454 0.76164 -0.17254 -0.32519 0.21213 1.17433 0.81378 0.76162 0.32371 0.92388 0.80090 0.84514 -0.04694 0.04149 0.19139 1.17429 0.81394 0.74640 0.52310 0.91523 0.93902 0.79479 0.08905 0.15013 0.23245 1.17432 0.81381 0.74399 0.67517 0.88497 0.87925 0.85216 0.00045 0.00614 0.27048 1.17435 0.81391 0.74811 0.65190 0.95441 0.80623 0.84275 0.00467 -0.05662 0.25273 1.17431 0.81400 0.74672 0.52533 0.94741 0.89364 0.80277 0.14361 0.00021 0.21400 1.17435 0.81424 0.75053 0.67865 0.97901 0.87054 0.79592 0.19565 0.15126 0.11247 0.50690 0.24962 0.51668 0.27447 0.51583 0.27741 0.51633 0.28334 0.51470 0.26061 0.51467 0.28707 0.51566 0.28067 0.51556 0.28029 0.51439 0.28409 0.51452 0.29175 0.51602 0.28082 0.51374 0.22237 0.50933 0.21466 0.51616 0.25151 0.51946 0.26163 0.51518 0.24718 2.1905 0.8835 -1.4611 2.7773 -108.4261 -109.4241 -110.7354 -1.2745 1.2991 -4.8007 1.1025 0.1044 -1.2069 -1.2745 1.2991 -4.8007 80.2214 54.7423 9.1915 41.4469 5.1763 2.3911 31.3895 10.4653 -8.3210 4.9659 -4339.9925 -2036.7634 -474.4204 17.5515 -5.4403 -53.9855 -22.6734 -10.3606 1.4480 -1103.5048 -821.1710 -436.0873 -3.8453 6.0554 -9.6684 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 0 243.04449999999986 AuxInfo=1/0/N:16,9,7,8,5,6,12,15,4,14,10,13,11,2,1,3/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:32ClClOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s3s10;s10;s1s11;s2s12;s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549932 0.000000 3.063360 6.040676 0.000000 5.366428 5.342910 2.903487 0.000000 6.344819 5.716385 3.997990 1.557272 0.000000 6.350394 5.677803 3.997241 1.557039 2.553313 0.000000 7.648279 7.146439 4.981033 2.563971 1.547091 2.986246 0.000000 7.652337 7.115014 4.979475 2.561855 2.982710 1.547238 2.550958 0.000000 8.361739 7.407632 5.681156 3.002856 2.555918 2.558012 1.547079 1.546990 0.000000 4.131794 4.121796 2.449881 1.525154 2.552204 2.554079 3.921841 3.921827 4.426173 0.000000 2.804576 4.632659 1.409447 2.566258 3.632516 3.656736 4.924204 4.941131 5.567409 1.426002 0.000000 4.622230 2.792937 3.734955 2.556827 3.163399 3.132637 4.601730 4.579616 4.950748 1.418733 2.447127 0.000000 1.820815 4.083701 2.460375 3.859838 4.810900 4.820506 6.211522 6.218235 6.846904 2.454394 1.417490 2.801706 0.000000 4.077529 1.824708 4.216109 3.845650 4.461951 4.438071 5.951468 5.932834 6.354492 2.445924 2.807959 1.403813 2.401702 0.000000 2.776983 2.785428 3.758027 4.394225 5.181514 5.173078 6.677711 6.670510 7.214285 2.869119 2.473852 2.463051 1.406475 1.407729 0.000000 3.444409 6.847027 1.480104 3.690648 4.317471 5.028930 5.200555 5.803420 6.213132 3.400076 2.438575 4.634202 3.232881 5.063652 4.522817 0.000000 5.221780 6.220882 2.348384 1.107220 2.172397 2.162380 2.789247 2.779633 3.347943 2.136321 2.592443 3.439904 4.005884 4.581952 4.846144 3.030993 0.000000 6.017883 5.868276 3.832342 2.195974 1.107852 3.516470 2.194159 3.991504 3.518453 2.774836 3.537415 3.452804 4.626650 4.550683 5.080695 3.793219 2.516468 0.000000 6.726581 5.101385 4.737641 2.191434 1.109659 2.826426 2.180762 3.390656 2.833135 2.799424 4.073218 2.874443 5.048684 4.149212 5.114197 5.149783 3.090665 1.777514 0.000000 6.733413 5.058095 4.738307 2.193228 2.828990 1.109659 3.395518 2.180290 2.835612 2.803259 4.097281 2.841469 5.059777 4.124396 5.107000 5.782082 3.084725 3.837300 2.649339 0.000000 6.025118 5.806955 3.825433 2.191356 3.513134 1.106615 3.991294 2.193851 3.519029 2.775500 3.576306 3.405389 4.641710 4.511884 5.065954 5.068221 2.495011 4.358214 3.833390 1.779731 0.000000 7.573053 7.847927 4.711580 2.836705 2.180777 3.399377 1.109937 2.831051 2.179596 4.231656 4.969304 5.174688 6.331139 6.478417 7.009739 4.770061 2.607497 2.508698 3.093736 4.078103 4.226819 0.000000 8.406073 7.597149 5.860655 3.522749 2.186955 3.990583 1.107284 3.513812 2.193254 4.731577 5.745150 5.250191 6.958989 6.550339 7.336630 5.902153 3.801661 2.526910 2.500511 4.221010 5.038660 1.780096 0.000000 8.412966 7.547463 5.858750 3.520515 3.987176 2.186074 3.513583 1.107230 2.192794 4.732161 5.770479 5.217802 6.969877 6.522200 7.326195 6.795232 3.789803 5.038478 4.216040 2.498307 2.528392 3.841532 4.359167 0.000000 7.576360 7.817202 4.709136 2.834250 3.396557 2.179743 2.832175 1.109658 2.180542 4.230873 4.985943 5.153391 6.337053 6.459655 7.001598 5.446578 2.596406 4.229169 4.074211 3.092361 2.503954 2.660327 3.843206 1.779114 0.000000 8.730868 7.015422 6.282665 3.421403 2.837118 2.839236 2.180650 2.180891 1.109953 4.637789 5.932338 4.839800 7.091188 6.213367 7.244180 6.881394 4.043340 3.844705 2.662961 2.665866 3.847391 3.092588 2.502810 2.503097 3.093392 0.000000 9.312853 8.505402 6.510941 4.004280 3.516300 3.517871 2.191534 2.191476 1.107138 5.475254 6.543986 6.054911 7.864091 7.458701 8.293104 6.953567 4.164639 4.360640 3.843193 3.844791 4.360543 2.499737 2.537765 2.536950 2.501129 1.779943 0.000000 5.715784 2.910146 4.626508 2.766056 3.045819 2.990739 4.340599 4.301031 4.497947 2.182761 3.443672 1.093868 3.895394 2.166550 3.444784 5.494177 3.821329 3.552961 2.428759 2.359019 3.474319 5.107006 4.888089 4.828727 5.071308 4.166226 5.597416 0.000000 2.909388 2.929422 4.640161 5.486441 6.240183 6.226763 7.750005 7.738662 8.290517 3.961358 3.463820 3.455568 2.181836 2.188552 1.092264 5.308316 5.916952 6.088774 6.122448 6.109824 6.065620 8.085311 8.376281 8.359139 8.072945 8.282732 9.374240 4.347946 0.000000 2.834808 6.770843 2.141297 4.501487 5.067788 5.871477 6.095267 6.776924 7.158022 3.894267 2.738304 4.924496 3.035244 5.061555 4.286401 1.105151 4.000311 4.432649 5.773050 6.516523 5.882557 5.745361 6.722241 7.758082 6.492351 7.745343 7.946877 5.873517 4.892512 0.000000 4.254180 6.805111 2.136298 3.340562 3.584220 4.810986 4.416706 5.457749 5.604150 3.294068 2.747659 4.487407 3.696606 5.092603 4.801426 1.107523 2.768845 2.894983 4.444109 5.517934 5.090538 4.005965 4.992853 6.519029 5.173310 6.253500 6.322305 5.204414 5.661240 1.812146 0.000000 4.085297 7.870849 2.064413 4.308882 4.976798 5.506431 5.607029 6.080812 6.561036 4.261923 3.327690 5.578759 4.144398 6.065628 5.495383 1.100183 3.434960 4.516450 5.916747 6.385986 5.459847 4.982999 6.336353 7.043714 5.531716 7.354429 7.173892 6.404207 6.253756 1.804773 1.809966 0.000000 0.4989557 0.2770891 0.1952994 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9316 NPrTT= 45532 LenC2= 8326 LenP2D= 26788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.32D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1499.01650526222 -1499.08165952181 -0.065154259587 -1499.32183349068 -0.240173968873 -1499.31591832846 0.005915162219 -1499.34661764008 -0.030699311615 -1499.34956403115 -0.002946391072 -1499.34963326442 -0.000069233273 -1499.34964150744 -0.000008243024 -1499.34972184348 -0.000080336037 -1499.34972172576 0.000000117726 -1499.34972206604 -0.000000340283 -1499.34972236603 -0.000000299995 -1499.34972239096 -0.000000024923 -1499.34972239164 -0.000000000687 -1499.34972239168 -0.000000000034 -1499.34972239168 -0.000000000002 -1499.34972239 16 1.494598894016e+03 -6.204490622589e+03 1.875275370116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.61808786e-01 3.47591263e-01 -5.74833461e-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 17 17 8 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 -0.035316055 0.035301856 0.004777952 -0.014354677 -0.044764330 -0.004053368 0.003146050 0.002273119 0.010576101 -0.002837323 0.006919195 0.001256044 0.001192692 0.001842320 -0.003907232 0.000112697 0.001836744 0.006047315 0.004332281 -0.000850123 -0.007048708 0.004409554 -0.002319595 0.006362480 0.007207541 0.000538502 0.000089621 0.000638491 0.006540010 0.000532710 0.000324976 -0.004320102 0.004511526 0.004900670 -0.003397793 -0.000774076 0.022568496 -0.026719434 -0.003607480 0.009530388 0.023546769 0.002228642 -0.005226268 -0.000747770 -0.000650499 0.003826680 0.010893787 0.008513544 -0.001318571 -0.010427328 -0.001053444 -0.001345091 0.000948814 -0.001214746 0.000178170 -0.001836029 0.000852363 0.000374719 -0.001834596 -0.001567587 -0.000763551 0.000417246 -0.000015801 -0.000685289 0.001681932 0.001405085 0.000590874 -0.000300891 -0.001209114 0.000565379 -0.000613965 0.000976655 -0.000750612 0.001680846 -0.000995952 -0.001398672 -0.001776271 -0.000275946 0.001310933 0.000375114 0.000001905 0.000161392 -0.002085723 -0.000161040 -0.001430719 -0.000492289 -0.000060284 -0.005502603 0.002127093 -0.005671767 0.005036019 -0.000583336 -0.008376311 0.000521429 0.006146229 -0.007488588 0.044764330 0.009027553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1499.36293555736 -1499.36295485240 -0.000019295036 -1499.36295470930 0.000000143100 -1499.36295498368 -0.000000274383 -1499.36295501433 -0.000000030646 -1499.36295501916 -0.000000004838 -1499.36295501922 -0.000000000057 -1499.36295501925 -0.000000000028 -1499.36295502 8 1.493763451275e+03 -6.155120983094e+03 1.851085050164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 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 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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 H 1S 2S 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 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 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 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 H 1S|2S|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 0.74384 1.22401 0.97474 1.01007 1.08997 0.92696 1.79273 1.79240 1.80224 0.22806 0.22799 0.22780 0.79640 0.79265 0.91184 0.76115 0.75922 0.97043 0.74383 1.22402 0.97468 1.01017 1.08861 0.92909 1.80147 1.78367 1.80236 0.22736 0.22881 0.22789 0.90748 0.68020 0.91251 0.93354 0.60486 0.97821 1.13233 0.85942 0.94140 0.91128 1.34344 0.98884 1.09680 0.45687 0.19449 0.34774 1.17428 0.81402 0.71777 0.64244 0.84138 0.92943 0.86339 -0.00509 0.19755 0.02052 1.17432 0.81419 0.72316 0.63941 0.86792 0.90883 0.87304 0.08593 0.21056 0.14556 1.17431 0.81420 0.72311 0.64170 0.86772 0.89722 0.88677 0.08379 0.18355 0.16849 1.17430 0.81425 0.72273 0.62770 0.85901 0.90113 0.89297 0.07901 0.18276 0.14365 1.17430 0.81425 0.72264 0.62880 0.85949 0.91039 0.88383 0.08027 0.19773 0.12836 1.17431 0.81428 0.72340 0.62422 0.89927 0.89961 0.85345 0.15645 0.18256 0.05864 1.17442 0.81380 0.75539 0.43937 0.91478 0.90209 0.75912 -0.15853 -0.31055 0.21904 1.17439 0.81383 0.76061 0.35875 0.91383 0.79422 0.83740 -0.05647 0.03801 0.19430 1.17432 0.81396 0.74825 0.53322 0.91374 0.93301 0.78716 0.07942 0.14845 0.23295 1.17447 0.81383 0.74084 0.71460 0.85045 0.84851 0.84273 -0.02676 0.01821 0.26670 1.17448 0.81392 0.74457 0.69059 0.94054 0.76438 0.83286 -0.03353 -0.04129 0.25072 1.17434 0.81403 0.74926 0.53848 0.95140 0.88384 0.79593 0.14565 0.00054 0.21694 1.17439 0.81428 0.74799 0.68931 0.97370 0.86534 0.78340 0.19981 0.15436 0.11433 0.51300 0.24308 0.51518 0.27794 0.51454 0.28541 0.51479 0.29104 0.51431 0.26282 0.51337 0.29223 0.51466 0.28238 0.51460 0.28171 0.51329 0.28909 0.51325 0.29689 0.51507 0.28216 0.51164 0.22360 0.50688 0.21143 0.51086 0.25380 0.51315 0.27005 0.51324 0.24702 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O 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 -0.032491 -0.058762 -0.272615 -0.195687 -0.442917 -0.440851 -0.397511 -0.400075 -0.386193 0.491070 0.171131 -0.364474 -0.243593 -0.137237 -0.270404 -0.516906 0.243927 0.206875 0.200055 0.194174 0.222863 0.194396 0.202962 0.203682 0.197619 0.189866 0.202773 0.264755 0.281688 0.235338 0.216797 0.239742 0.00000 1.01398717e+00 4.06909178e-01 -6.14828492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5773 1.0343 -1.5627 3.1866 -109.4958 -110.0725 -111.0082 -1.4036 1.4825 -5.4466 0.6964 0.1196 -0.8160 -1.4036 1.4825 -5.4466 93.6043 64.0785 7.4734 46.2657 4.7636 1.4947 34.8241 11.9726 -10.8292 5.7334 -4501.8155 -2133.6516 -482.8984 29.6986 -1.3761 -56.8123 -40.8080 -7.6908 -8.8080 -1156.9548 -850.3023 -455.5305 -8.4111 7.9063 -8.3462 0 -1499.362955 8.806E-9 1.541E-5 0.5177454,0.0889374,-0.6066828,-1.0435688,1.102231,-4.0494486 C01 [X(C13H16Cl2O1)] 1.0139872 0.4069092 -0.6148285 @ -0.000011601 0.000012440 0.000013311 -0.000005790 -0.000012204 0.000016394 0.000011766 0.000056323 -0.000021698 0.000003995 0.000007782 -0.000044719 -0.000012251 -0.000008817 0.000010400 -0.000002310 -0.000007672 0.000023082 0.000003939 0.000008262 -0.000014351 0.000009481 0.000012322 -0.000002247 0.000015724 -0.000008267 -0.000009470 -0.000029371 0.000010054 0.000006298 0.000009069 -0.000059502 0.000013427 0.000013139 0.000007290 0.000003039 -0.000002094 -0.000007174 0.000011599 -0.000012165 0.000001783 0.000014184 0.000037632 -0.000000743 0.000011468 -0.000002449 -0.000021744 0.000063117 0.000004195 0.000005666 -0.000002044 -0.000003104 -0.000002676 0.000001605 0.000001350 -0.000006303 -0.000001741 -0.000002178 -0.000000624 -0.000010090 0.000009318 0.000007450 -0.000007642 -0.000004899 0.000000756 -0.000007278 -0.000011138 -0.000005605 -0.000004807 0.000005036 0.000002718 -0.000014466 0.000003789 0.000005541 -0.000014544 -0.000004125 -0.000000280 -0.000008058 -0.000004673 0.000004240 -0.000013708 0.000002807 -0.000000040 0.000006000 -0.000007494 0.000002362 0.000018775 -0.000006546 -0.000005497 -0.000009798 -0.000006420 -0.000003092 -0.000014562 -0.000002631 0.000005253 -0.000011475 243.04449999999986 AuxInfo=1/0/N:16,9,7,8,5,6,12,15,4,14,10,13,11,2,1,3/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:32ClClOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s3s10;s10;s1s11;s2s12;s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000249922 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.04449999999986 0 1 AuxInfo=1/0/N:16,9,7,8,5,6,12,15,4,14,10,13,11,2,1,3/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:32ClClOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s3s10;s10;s1s11;s2s12;s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23712.inp" -scrdir="/scratch/" chk=000249922-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 000249922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 16 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 34.9688527 34.9688527 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 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 3 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 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| 0.000061 0.000016 0.038306 0.015108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.672919e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.9095254841 208 472 208 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.04449999999986 AuxInfo=1/0/N:16,9,7,8,5,6,12,15,4,14,10,13,11,2,1,3/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:32ClClOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s3s10;s10;s1s11;s2s12;s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549931 0.000000 3.063359 6.040676 0.000000 5.366427 5.342910 2.903487 0.000000 6.344818 5.716385 3.997990 1.557272 0.000000 6.350394 5.677803 3.997241 1.557040 2.553314 0.000000 7.648279 7.146440 4.981033 2.563971 1.547091 2.986247 0.000000 7.652336 7.115014 4.979475 2.561856 2.982711 1.547238 2.550959 0.000000 8.361739 7.407633 5.681156 3.002857 2.555919 2.558013 1.547080 1.546990 0.000000 4.131793 4.121796 2.449880 1.525154 2.552205 2.554080 3.921842 3.921827 4.426174 0.000000 2.804576 4.632659 1.409447 2.566258 3.632515 3.656736 4.924204 4.941130 5.567410 1.426002 0.000000 4.622230 2.792937 3.734955 2.556827 3.163399 3.132637 4.601730 4.579616 4.950749 1.418733 2.447127 0.000000 1.820814 4.083702 2.460374 3.859838 4.810900 4.820506 6.211522 6.218235 6.846904 2.454394 1.417489 2.801707 0.000000 4.077528 1.824708 4.216108 3.845649 4.461950 4.438071 5.951468 5.932833 6.354492 2.445923 2.807959 1.403813 2.401702 0.000000 2.776983 2.785428 3.758026 4.394225 5.181514 5.173078 6.677711 6.670510 7.214285 2.869119 2.473852 2.463052 1.406476 1.407729 0.000000 3.444409 6.847028 1.480104 3.690648 4.317471 5.028930 5.200555 5.803420 6.213132 3.400076 2.438576 4.634203 3.232881 5.063652 4.522818 0.000000 5.221780 6.220883 2.348384 1.107220 2.172397 2.162381 2.789247 2.779633 3.347943 2.136321 2.592444 3.439905 4.005884 4.581952 4.846145 3.030992 0.000000 6.017883 5.868277 3.832342 2.195974 1.107852 3.516471 2.194159 3.991504 3.518453 2.774836 3.537415 3.452804 4.626651 4.550683 5.080696 3.793219 2.516468 0.000000 6.726580 5.101385 4.737640 2.191433 1.109659 2.826427 2.180762 3.390656 2.833136 2.799424 4.073218 2.874442 5.048684 4.149212 5.114197 5.149783 3.090665 1.777513 0.000000 6.733413 5.058095 4.738307 2.193228 2.828991 1.109659 3.395519 2.180290 2.835612 2.803260 4.097281 2.841470 5.059777 4.124396 5.107000 5.782082 3.084725 3.837300 2.649339 0.000000 6.025118 5.806956 3.825432 2.191356 3.513134 1.106614 3.991294 2.193850 3.519029 2.775500 3.576306 3.405390 4.641710 4.511885 5.065955 5.068221 2.495011 4.358214 3.833389 1.779732 0.000000 7.573052 7.847928 4.711580 2.836706 2.180777 3.399377 1.109937 2.831052 2.179596 4.231657 4.969304 5.174688 6.331139 6.478417 7.009740 4.770061 2.607496 2.508698 3.093736 4.078103 4.226819 0.000000 8.406072 7.597149 5.860655 3.522749 2.186954 3.990583 1.107283 3.513812 2.193253 4.731577 5.745150 5.250191 6.958988 6.550338 7.336630 5.902153 3.801660 2.526909 2.500511 4.221009 5.038660 1.780096 0.000000 8.412965 7.547463 5.858749 3.520515 3.987176 2.186074 3.513584 1.107230 2.192794 4.732161 5.770479 5.217802 6.969876 6.522200 7.326195 6.795232 3.789803 5.038478 4.216040 2.498307 2.528392 3.841532 4.359166 0.000000 7.576359 7.817203 4.709136 2.834250 3.396557 2.179743 2.832176 1.109658 2.180542 4.230874 4.985944 5.153392 6.337052 6.459655 7.001599 5.446578 2.596406 4.229169 4.074211 3.092361 2.503953 2.660327 3.843206 1.779114 0.000000 8.730867 7.015422 6.282664 3.421403 2.837118 2.839236 2.180650 2.180890 1.109953 4.637789 5.932337 4.839800 7.091188 6.213366 7.244179 6.881394 4.043339 3.844705 2.662961 2.665865 3.847391 3.092588 2.502810 2.503097 3.093392 0.000000 9.312853 8.505402 6.510941 4.004280 3.516300 3.517871 2.191534 2.191476 1.107137 5.475254 6.543986 6.054911 7.864090 7.458701 8.293105 6.953567 4.164638 4.360640 3.843193 3.844791 4.360542 2.499737 2.537765 2.536949 2.501129 1.779943 0.000000 5.715784 2.910147 4.626507 2.766055 3.045819 2.990738 4.340599 4.301031 4.497947 2.182761 3.443672 1.093868 3.895395 2.166550 3.444785 5.494177 3.821329 3.552961 2.428759 2.359019 3.474319 5.107006 4.888088 4.828726 5.071308 4.166225 5.597415 0.000000 2.909388 2.929422 4.640160 5.486440 6.240183 6.226763 7.750005 7.738662 8.290517 3.961358 3.463820 3.455568 2.181836 2.188553 1.092264 5.308316 5.916952 6.088774 6.122448 6.109825 6.065620 8.085311 8.376280 8.359139 8.072945 8.282732 9.374240 4.347946 0.000000 2.834809 6.770844 2.141298 4.501487 5.067788 5.871477 6.095267 6.776925 7.158022 3.894267 2.738305 4.924496 3.035245 5.061555 4.286402 1.105151 4.000311 4.432649 5.773050 6.516523 5.882557 5.745361 6.722240 7.758081 6.492351 7.745343 7.946876 5.873517 4.892513 0.000000 4.254179 6.805111 2.136299 3.340562 3.584220 4.810986 4.416706 5.457749 5.604150 3.294068 2.747659 4.487407 3.696605 5.092602 4.801426 1.107523 2.768845 2.894982 4.444108 5.517934 5.090538 4.005965 4.992853 6.519028 5.173310 6.253499 6.322305 5.204414 5.661239 1.812146 0.000000 4.085296 7.870848 2.064413 4.308882 4.976798 5.506431 5.607029 6.080812 6.561036 4.261922 3.327690 5.578759 4.144397 6.065627 5.495383 1.100182 3.434959 4.516450 5.916746 6.385986 5.459847 4.982999 6.336353 7.043714 5.531716 7.354429 7.173892 6.404207 6.253755 1.804772 1.809966 0.000000 C13H16Cl2O 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 0 243.04449999999986 AuxInfo=1/0/N:16,9,7,8,5,6,12,15,4,14,10,13,11,2,1,3/E:(3,4)(5,6)/CRV:7.3,8.3,10.3,11.3,12.3,13.3/rA:32ClClOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s3s10;s10;s1s11;s2s12;s13s14;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4989557 0.2770891 0.1952994 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= 9316 NPrTT= 45532 LenC2= 8326 LenP2D= 26788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.32D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1499.05605619902 -1499.10334854394 -0.047292344922 -1499.33079663054 -0.227448086599 -1499.32280216612 0.007994464421 -1499.35882140862 -0.036019242495 -1499.36277068012 -0.003949271502 -1499.36285709701 -0.000086416888 -1499.36286648312 -0.000009386113 -1499.36286815580 -0.000001672684 -1499.36296212826 -0.000093972458 -1499.36296229954 -0.000000171282 -1499.36296214732 0.000000152222 -1499.36296254808 -0.000000400761 -1499.36296255346 -0.000000005374 -1499.36296255392 -0.000000000461 -1499.36296255393 -0.000000000014 -1499.36296255396 -0.000000000030 -1499.36296255 17 1.493763376716e+03 -6.155120844520e+03 1.851084979765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811775. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.62D-15 1.01D-09 XBig12= 3.10D+02 9.56D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 7.06D+01 1.77D+00. 96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 5.52D-01 1.12D-01. 96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 4.60D-04 2.21D-03. 60 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 5.72D-08 1.84D-05. 4 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 6.63D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 1.88D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 450 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.321 0.481 184.919 1.484 -1.416 102.215 313.838 -2.373 349.321 2.366 -13.683 161.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2097.600S Fri Feb 2 19:54:13 2018 -100.71233 -100.70799 -18.78875 -9.97858 -9.97802 -9.97659 -9.95096 -9.93424 -9.93354 -9.92506 -9.91050 -9.89820 -9.89509 -9.89461 -9.89262 -9.89233 -9.19120 -9.18699 -7.01713 -7.01282 -7.00330 -7.00267 -6.99897 -6.99867 -0.96602 -0.82656 -0.79325 -0.77174 -0.74706 -0.70454 -0.68054 -0.67077 -0.66193 -0.62674 -0.58224 -0.54897 -0.54539 -0.52687 -0.49683 -0.48116 -0.45954 -0.43659 -0.42449 -0.41439 -0.40614 -0.39984 -0.39652 -0.39104 -0.38817 -0.36778 -0.36287 -0.35552 -0.34089 -0.33461 -0.33289 -0.32009 -0.30889 -0.30216 -0.29660 -0.28022 -0.27780 -0.27431 -0.27156 -0.26515 -0.26173 -0.23523 -0.22977 -0.21640 -0.05850 -0.05235 -0.04073 -0.00190 0.03811 0.07254 0.08151 0.08813 0.09061 0.10379 0.10880 0.12218 0.12637 0.13399 0.13859 0.14117 0.14382 0.16238 0.16935 0.17207 0.17934 0.18489 0.18845 0.19116 0.19830 0.20382 0.20674 0.21047 0.21546 0.22322 0.22496 0.24114 0.24817 0.26229 0.26735 0.27331 0.28556 0.29105 0.29561 0.30137 0.30358 0.31462 0.33533 0.34086 0.34949 0.35684 0.36124 0.36533 0.37799 0.38297 0.38717 0.39620 0.40417 0.41200 0.42876 0.43469 0.43562 0.44365 0.46826 0.47673 0.48066 0.49207 0.50484 0.51462 0.52572 0.55328 0.55890 0.58361 0.59398 0.60290 0.62206 0.63420 0.66128 0.68527 0.68934 0.69682 0.69871 0.71682 0.71930 0.78410 0.80012 0.81327 0.85015 0.86548 0.88383 0.89335 0.91095 0.92979 0.94675 0.95603 0.95958 0.97957 0.99633 1.00666 1.02068 1.04982 1.08293 1.10171 1.10458 1.11240 1.12065 1.15167 1.16220 1.16813 1.17500 1.18307 1.19983 1.21295 1.22172 1.25258 1.28572 1.37869 1.39616 1.43596 1.47495 1.73078 5.86898 5.88037 5.89885 5.90728 5.90736 5.92471 8.78565 8.85680 22.29097 22.49491 22.51302 22.52217 22.57690 22.59771 22.62927 22.66739 22.67023 22.67880 22.68104 22.71062 22.77736 41.55076 217.68169 217.76868 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O 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 -0.032494 -0.058762 -0.272610 -0.195655 -0.442935 -0.440861 -0.397498 -0.400073 -0.386211 0.491028 0.171141 -0.364472 -0.243584 -0.137237 -0.270407 -0.516911 0.243926 0.206877 0.200060 0.194176 0.222863 0.194396 0.202959 0.203683 0.197622 0.189873 0.202775 0.264754 0.281691 0.235341 0.216801 0.239743 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 Cl Cl O C C C C C C C C C C C C C -0.032494 -0.058762 -0.272610 0.048271 -0.035998 -0.023822 -0.000142 0.001232 0.006436 0.491028 0.171141 -0.099718 -0.243584 -0.137237 0.011285 0.174973 0.00000 -1.00968202e+00 -4.08388416e-01 -6.20913261e-01 1.97321373e+02 4.80806279e-01 1.84918855e+02 1.48428515e+00 -1.41583197e+00 1.02215274e+02 -21.5744 0.0003 0.0014 0.0018 5.6815 11.8099 18.8405 60.4571 64.6033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8051 60.4297 64.5901 81.1846 89.2413 149.1292 161.4342 164.8444 176.4976 205.2861 219.0341 242.7824 271.0431 274.0635 328.9474 346.3530 388.8057 423.6886 426.2657 436.3174 479.1166 557.3867 564.4125 566.8941 611.0405 683.9408 759.2521 776.1632 783.7796 795.3472 839.0564 853.9659 872.4611 874.7022 894.8664 912.5466 921.7529 948.8932 998.4161 1047.9587 1053.4099 1071.3821 1073.1821 1110.6197 1111.1998 1126.9915 1144.5414 1151.8345 1179.6032 1201.7124 1231.7804 1242.0676 1260.2918 1264.6025 1290.0353 1309.7981 1334.3218 1338.1148 1340.8557 1342.1650 1350.2977 1362.3346 1394.3415 1416.5832 1447.7514 1459.0035 1459.4834 1461.8291 1462.4560 1468.3882 1471.2588 1476.2292 1558.7191 1584.1208 2964.4643 2966.2558 2966.6765 2966.8888 2968.8009 2969.3485 3003.6533 3024.2308 3029.4682 3032.2444 3036.3937 3047.0547 3063.1795 3125.0452 3159.8840 3185.2725 3.6100 4.2125 3.6744 4.0314 3.5783 1.1078 7.7147 5.2825 4.2998 4.2775 1.7879 5.9033 4.0445 5.7733 2.0223 9.2040 6.8407 3.4507 2.9354 5.0412 1.6895 4.8049 4.3816 4.3285 4.2800 5.6557 5.9330 2.8748 1.4641 5.2809 2.4923 1.4026 1.5389 1.7189 1.4398 3.6106 1.9377 9.1403 2.6033 1.7988 1.5126 1.2305 2.0250 2.1143 1.3420 2.1123 2.4363 1.5807 1.4632 1.9874 1.5960 1.7782 1.2719 1.4076 1.4595 1.2944 1.3561 1.3179 1.5866 1.4714 1.5996 3.3011 3.6545 1.7840 1.5688 1.0916 1.0566 1.0916 1.0893 1.0812 1.0567 1.0976 7.7456 8.0116 1.0596 1.0593 1.0382 1.0615 1.0614 1.0650 1.0838 1.0966 1.0952 1.1013 1.1013 1.1023 1.1031 1.1017 1.0919 1.0937 0.0001 0.0091 0.0090 0.0157 0.0168 0.0145 0.1185 0.0846 0.0789 0.1062 0.0505 0.2050 0.1751 0.2555 0.1289 0.6505 0.6093 0.3650 0.3143 0.5654 0.2285 0.8795 0.8224 0.8196 0.9415 1.5587 2.0151 1.0204 0.5299 1.9682 1.0338 0.6027 0.6901 0.7749 0.6793 1.7715 0.9700 4.8489 1.5290 1.1639 0.9889 0.8322 1.3741 1.5366 0.9763 1.5807 1.8803 1.2356 1.1996 1.6910 1.4267 1.6163 1.1903 1.3263 1.4311 1.3084 1.4225 1.3903 1.6806 1.5617 1.7184 3.6097 4.1861 2.1093 1.9374 1.3691 1.3260 1.3743 1.3726 1.3735 1.3476 1.4092 11.0878 11.8453 5.4864 5.4912 5.3838 5.5051 5.5119 5.5327 5.7608 5.9093 5.9219 5.9659 5.9824 6.0299 6.0982 6.3390 6.4237 6.5379 0.1984 0.4192 1.0918 2.3547 2.5260 0.0528 0.1688 0.4275 1.4766 4.9020 0.0617 2.0902 1.0093 2.5769 0.6608 2.7061 5.0565 0.3259 5.3414 0.4619 0.0136 2.2259 4.8488 5.4448 25.6088 36.1201 13.9211 8.6346 0.3719 31.5344 2.0047 24.2678 20.1538 12.2985 2.3086 35.5732 0.5051 42.4233 11.2474 0.8168 0.1969 0.7996 9.0782 0.3979 2.2725 30.0139 17.9209 10.7227 1.3002 36.1717 0.9385 22.9652 1.8120 5.0468 17.8474 0.2247 0.3184 0.3727 2.3177 0.4436 0.1746 11.8971 17.7425 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