Gaussian 09 GINC-KIMIK2022 CBGUSER 000234234 EM64L-G09RevD.01 15-Dec-2017 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 263.03589999999986 0 1 AuxInfo=1/0/N:17,16,7,8,9,10,14,15,13,12,11,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5;s3s7;s3s8;s4s5s6;s6;s1s12;s12;s2s14;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s6;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16262.inp" -scrdir="/scratch/" chk=000234234.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 000234234 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 14 15 16 16 17 13 15 9 10 11 7 8 11 11 12 26 9 18 19 10 20 21 22 23 24 25 13 14 16 15 27 17 17 28 29 1.7241 1.7243 1.4397 1.4443 1.2192 1.4903 1.496 1.4329 1.4234 1.4202 1.0276 1.5387 1.1176 1.1094 1.5357 1.1161 1.1134 1.1039 1.1054 1.1052 1.1045 1.4171 1.4086 1.396 1.3921 1.1011 1.3983 1.3956 1.0926 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 11 11 12 5 5 5 9 9 18 5 5 5 10 10 20 3 3 3 7 7 22 3 3 3 8 8 24 4 4 5 6 6 13 1 1 12 12 12 15 2 2 14 13 13 17 15 15 16 3 5 5 5 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 10 8 11 11 12 26 26 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 6 6 13 14 14 12 16 16 15 27 27 14 17 17 17 28 28 16 29 29 113.2904 111.0518 120.5672 114.1444 124.8246 117.9102 116.8932 111.142 106.7352 111.3901 109.7469 111.3294 106.2665 111.4023 109.5896 106.9167 110.6987 110.8281 107.249 110.0025 109.3811 102.2749 112.3319 112.3876 109.9808 110.7215 102.0557 109.1312 112.3926 112.1305 109.9273 121.3756 122.986 115.4115 119.1133 122.6468 118.2339 120.5857 117.8334 121.5808 119.1053 120.4621 120.4324 118.6168 118.5895 122.7937 119.9636 119.8804 120.1559 118.3226 120.8768 120.8006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 12 12 26 26 11 11 26 26 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 14 14 6 6 13 13 1 1 12 12 12 12 27 27 2 2 14 14 13 13 28 28 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 7 22 23 8 24 25 9 18 19 9 18 19 10 20 21 10 20 21 4 6 4 6 4 5 4 5 13 14 13 14 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 1 16 1 16 15 27 15 27 17 28 17 28 2 17 2 17 16 29 16 29 15 29 15 29 58.4181 -65.4105 178.0223 -57.4861 -177.3062 66.4 53.7247 -65.9153 178.496 -83.6977 156.6623 41.0736 -52.5657 -175.4157 68.6579 87.7605 -35.0894 -151.0158 151.306 -34.0103 15.0919 -170.2244 0.8472 -173.7413 173.6087 -0.9798 -179.8204 -0.7269 7.3515 -173.5551 -55.8821 66.2126 -169.1256 61.9472 -175.9582 -51.2963 179.3125 -58.5929 66.069 53.5475 166.9623 -68.6007 175.7596 -70.8256 53.6114 -65.366 48.0488 172.4857 -0.6997 179.1731 -179.8333 0.0395 -179.0322 1.1131 0.0689 -179.7858 179.7736 -0.1899 -0.1026 179.934 179.9311 -0.1192 -0.2142 179.7355 -179.9935 0.0316 0.0568 -179.9181 0.0544 -179.9707 -179.9823 -0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7828 LenP2D= 25099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.81D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00352 0.00586 0.01042 0.01338 0.01399 0.01451 0.01465 0.01818 0.01949 0.02042 0.02081 0.02116 0.02127 0.02143 0.02146 0.02159 0.03143 0.04089 0.04818 0.05093 0.05463 0.05714 0.06182 0.06264 0.06484 0.08834 0.09012 0.09061 0.09309 0.10902 0.11608 0.11736 0.13147 0.15478 0.15979 0.15997 0.16065 0.16606 0.16787 0.19772 0.21279 0.22435 0.23256 0.23682 0.24485 0.24980 0.25703 0.26098 0.26407 0.27569 0.28856 0.31724 0.31920 0.31954 0.32166 0.32291 0.32640 0.32992 0.33117 0.33161 0.33240 0.33272 0.33662 0.34502 0.34908 0.36060 0.37987 0.38472 0.39992 0.41386 0.41789 0.42819 0.42915 0.44887 0.45609 0.46266 0.49253 0.51551 0.64081 0.88274 RFO step: Lambda=-7.80270277D-09. 1 2 0.00032369 0.00000011 0.00000006 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 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 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 3.47691 3.44433 2.77120 2.79179 2.40153 2.79390 2.80007 2.64280 2.66318 2.66225 1.93225 2.92530 2.09659 2.08579 2.90402 2.08285 2.09604 2.10126 2.08342 2.08199 2.09905 2.69279 2.69047 2.64902 2.65234 2.06214 2.66106 2.67144 2.06600 2.06445 1.91532 1.98962 2.22890 2.06305 2.21867 2.07295 1.99081 1.91690 1.91748 1.95009 1.90853 1.87775 1.89225 1.92513 1.88108 1.90382 1.94196 1.90874 1.90251 1.94828 1.91942 1.84528 1.90901 1.92809 1.91289 1.93274 1.84026 1.91430 1.93832 1.92198 1.91466 2.12781 2.14605 2.00931 2.07208 2.16220 2.04890 2.07267 2.06710 2.14342 2.07829 2.06972 2.13514 2.06157 2.06829 2.15332 2.08631 2.09562 2.10126 2.05611 2.11816 2.10891 1.03748 -1.08474 3.13477 -1.04406 3.14109 1.08073 0.90513 -1.19482 2.98746 -2.29930 1.88394 -0.21697 -0.92441 -3.04761 1.17233 2.27359 0.15039 -1.91286 3.04072 -0.10738 -0.16602 2.96907 -0.11652 3.03166 2.98055 -0.15446 -3.13106 0.00654 0.05328 -3.09231 -0.95609 1.17213 -3.00404 1.14927 -3.00569 -0.89868 -3.08220 -0.95397 1.15304 0.97617 3.01463 -1.14410 3.06288 -1.18185 0.94260 -1.11760 0.92086 3.04531 -0.00428 3.13605 3.14105 -0.00180 -3.13190 0.01857 0.00575 -3.12697 3.13806 -0.00150 -0.00228 3.14134 3.13978 -0.00599 -0.01104 3.12638 3.13926 -0.00083 0.00186 -3.13823 0.00228 -3.14081 -3.14135 -0.00125 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00024 0.00029 0.00033 0.00022 0.00026 -0.00017 -0.00020 -0.00011 -0.00013 -0.00007 -0.00002 -0.00006 -0.00016 -0.00011 -0.00015 -0.00019 -0.00015 -0.00018 0.00000 0.00002 -0.00004 0.00003 0.00006 -0.00001 0.00001 0.00004 -0.00003 -0.00005 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00009 0.00006 0.00004 0.00002 -0.00003 0.00001 0.00003 0.00003 0.00004 -0.00004 -0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00005 0.00002 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00004 0.00003 0.00004 0.00003 0.00011 0.00013 0.00010 0.00020 0.00021 0.00019 -0.00012 -0.00007 -0.00012 -0.00020 -0.00015 -0.00020 0.00007 0.00019 0.00015 0.00028 0.00010 -0.00003 0.00004 -0.00009 -0.00025 -0.00016 -0.00019 -0.00010 -0.00003 -0.00007 -0.00007 0.00000 -0.00004 -0.00004 -0.00007 -0.00011 -0.00011 0.00008 0.00007 0.00004 0.00006 0.00006 0.00003 0.00008 0.00007 0.00004 0.00005 0.00004 -0.00003 -0.00005 -0.00004 -0.00002 0.00005 0.00007 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00005 0.00000 -0.00007 -0.00002 0.00007 0.00002 0.00004 -0.00001 0.00001 -0.00006 -0.00003 -0.00005 -0.00003 -0.00003 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00017 0.00016 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00012 -0.00007 0.00002 -0.00006 -0.00002 0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00004 -0.00004 -0.00003 0.00001 0.00004 0.00003 0.00004 -0.00007 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00005 0.00000 -0.00005 0.00002 0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00016 -0.00012 -0.00018 0.00014 0.00019 0.00018 0.00027 0.00036 0.00038 0.00041 0.00051 0.00052 -0.00024 -0.00022 -0.00026 -0.00037 -0.00035 -0.00040 0.00029 0.00038 0.00043 0.00052 0.00039 0.00030 0.00026 0.00017 -0.00042 -0.00036 -0.00030 -0.00023 -0.00010 -0.00010 -0.00013 -0.00016 -0.00016 -0.00019 -0.00026 -0.00026 -0.00029 0.00008 0.00009 0.00000 0.00010 0.00012 0.00002 0.00009 0.00011 0.00002 0.00001 0.00002 -0.00005 -0.00003 -0.00003 -0.00004 0.00003 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00006 -0.00002 0.00005 0.00001 0.00004 0.00000 3.47691 3.44427 2.77117 2.79173 2.40150 2.79387 2.80007 2.64278 2.66323 2.66225 1.93223 2.92534 2.09659 2.08578 2.90404 2.08283 2.09605 2.10126 2.08342 2.08199 2.09906 2.69283 2.69046 2.64904 2.65236 2.06214 2.66109 2.67141 2.06601 2.06446 1.91536 1.98945 2.22906 2.06306 2.21868 2.07293 1.99082 1.91691 1.91745 1.95020 1.90846 1.87777 1.89219 1.92511 1.88112 1.90382 1.94193 1.90873 1.90253 1.94827 1.91945 1.84532 1.90897 1.92805 1.91290 1.93278 1.84029 1.91434 1.93825 1.92197 1.91464 2.12784 2.14605 2.00928 2.07211 2.16219 2.04888 2.07270 2.06709 2.14339 2.07834 2.06972 2.13509 2.06159 2.06831 2.15328 2.08633 2.09559 2.10126 2.05613 2.11814 2.10891 1.03732 -1.08486 3.13459 -1.04392 3.14128 1.08092 0.90540 -1.19445 2.98784 -2.29889 1.88444 -0.21645 -0.92465 -3.04783 1.17207 2.27322 0.15004 -1.91326 3.04101 -0.10700 -0.16558 2.96959 -0.11612 3.03196 2.98081 -0.15429 -3.13148 0.00618 0.05298 -3.09254 -0.95620 1.17204 -3.00417 1.14910 -3.00585 -0.89887 -3.08246 -0.95423 1.15275 0.97625 3.01472 -1.14410 3.06297 -1.18173 0.94263 -1.11751 0.92097 3.04533 -0.00428 3.13608 3.14099 -0.00184 -3.13193 0.01853 0.00578 -3.12694 3.13807 -0.00148 -0.00228 3.14135 3.13977 -0.00597 -0.01105 3.12640 3.13923 -0.00082 0.00180 -3.13825 0.00233 -3.14079 -3.14131 -0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001740 0.000324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.448619e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 14 15 16 16 17 13 15 9 10 11 7 8 11 11 12 26 9 18 19 10 20 21 22 23 24 25 13 14 16 15 27 17 17 28 29 1.8399 1.8227 1.4665 1.4773 1.2708 1.4785 1.4817 1.3985 1.4093 1.4088 1.0225 1.548 1.1095 1.1038 1.5367 1.1022 1.1092 1.1119 1.1025 1.1017 1.1108 1.425 1.4237 1.4018 1.4036 1.0912 1.4082 1.4137 1.0933 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 8 11 11 12 5 5 5 9 9 18 5 5 5 10 10 20 3 3 3 7 7 22 3 3 3 8 8 24 4 4 5 6 6 13 1 1 12 12 12 15 2 2 14 13 13 17 15 15 16 3 5 5 5 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 10 8 11 11 12 26 26 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 6 6 13 14 14 12 16 16 15 27 27 14 17 17 17 28 28 16 29 29 109.74 113.9966 127.7065 118.2041 127.1204 118.7713 114.0649 109.83 109.8633 111.7317 109.3508 107.5873 108.4178 110.3017 107.7782 109.0807 111.2658 109.3629 109.0057 111.6285 109.9747 105.7266 109.3782 110.4712 109.6008 110.7376 105.4391 109.6811 111.0576 110.1216 109.7022 121.9146 122.9594 115.1249 118.7216 123.8848 117.3932 118.7553 118.436 122.8087 119.0774 118.586 122.3345 118.1191 118.5041 123.3764 119.5367 120.07 120.3932 117.8066 121.3619 120.8315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 12 12 26 26 11 11 26 26 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 14 14 6 6 13 13 1 1 12 12 12 12 27 27 2 2 14 14 13 13 28 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 7 22 23 8 24 25 9 18 19 9 18 19 10 20 21 10 20 21 4 6 4 6 4 5 4 5 13 14 13 14 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 1 16 1 16 15 27 15 27 17 28 17 28 2 17 2 17 16 29 16 29 15 29 15 59.4431 -62.1509 179.6091 -59.8204 179.9711 61.9215 51.8601 -68.4579 171.1689 -131.7404 107.9416 -12.4316 -52.9648 -174.6151 67.1694 130.2671 8.6168 -109.5987 174.2206 -6.1524 -9.512 170.115 -6.6759 173.7015 170.7729 -8.8498 -179.3963 0.3747 3.0527 -177.1762 -54.7802 67.1583 -172.1189 65.848 -172.2135 -51.4907 -176.597 -54.6585 66.0643 55.9305 172.7256 -65.5522 175.4899 -67.715 54.0072 -64.0337 52.7614 174.4836 -0.2454 179.6826 179.9686 -0.1033 -179.4445 1.064 0.3294 -179.1621 179.7978 -0.0861 -0.1305 179.9856 179.8959 -0.3433 -0.6325 179.1283 179.8664 -0.0476 0.1065 -179.8075 0.1306 -179.9549 -179.9859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.03589999999986 AuxInfo=1/0/N:17,16,7,8,9,10,14,15,13,12,11,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5;s3s7;s3s8;s4s5s6;s6;s1s12;s12;s2s14;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s6;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.204073 0.000000 6.836497 8.870155 0.000000 5.270290 4.846862 4.382350 0.000000 5.042025 6.903096 2.872423 2.314909 0.000000 2.995287 5.166043 4.664180 2.324253 2.414459 0.000000 4.792108 7.877927 2.440464 3.613468 1.490275 2.900550 0.000000 6.506322 7.562954 2.452326 2.717248 1.496036 3.745433 2.461863 0.000000 5.519781 8.323394 1.439739 4.156688 2.498504 3.727763 1.538667 2.882333 0.000000 7.042568 8.057218 1.444305 3.443280 2.504632 4.418351 2.877206 1.535683 2.408991 0.000000 4.402875 5.479738 3.830383 1.219216 1.432890 1.423385 2.538898 2.458652 3.299648 3.254354 0.000000 2.732561 3.994931 5.932639 2.901799 3.762030 1.420239 4.304956 4.974994 4.996227 5.590697 2.520313 0.000000 1.724103 4.480559 6.885902 4.308258 4.848254 2.446126 5.074107 6.186161 5.757909 6.756045 3.785821 1.417063 0.000000 4.024030 2.685175 6.540640 2.765716 4.409960 2.481884 5.258388 5.333453 5.833948 5.922290 2.993067 1.408621 2.425054 0.000000 4.479950 1.724254 7.864814 4.100671 5.794421 3.735164 6.580512 6.717135 7.112834 7.259944 4.382923 2.414481 2.756310 1.392076 0.000000 2.677492 3.980930 8.165541 5.272775 6.148006 3.737085 6.452624 7.419869 7.067316 7.961842 4.972163 2.455395 1.396021 2.815016 2.398882 0.000000 3.983903 2.689974 8.612283 5.201136 6.561154 4.254458 7.118607 7.661918 7.676730 8.194807 5.226936 2.835153 2.417139 2.449864 1.398337 1.395563 0.000000 5.520954 8.815151 2.720332 4.411132 2.104517 3.822738 1.117557 2.719403 2.185952 3.272500 3.398208 5.234877 5.955077 6.197206 7.527377 7.346668 8.054293 0.000000 3.803250 7.678166 3.409036 3.950911 2.158125 2.527358 1.109350 3.437376 2.199970 3.899087 2.747869 3.834637 4.338285 4.999263 6.223570 5.730410 6.560985 1.781606 0.000000 6.909602 7.044240 3.418673 2.326707 2.145549 3.978827 3.426677 1.116078 3.882772 2.194436 2.568837 5.003845 6.329758 5.078074 6.414809 7.448894 7.497844 3.739063 4.282093 0.000000 7.083042 8.507087 2.775264 3.680836 2.108799 4.501426 2.745581 1.113364 3.325463 2.194031 3.327207 5.796150 6.934239 6.244567 7.630537 8.212151 8.530659 2.527879 3.749691 1.795030 0.000000 5.166877 7.637293 2.084801 3.899173 2.838659 3.425064 2.208393 3.329370 1.103936 2.710253 3.150534 4.497156 5.238991 5.256305 6.454864 6.458055 7.003204 3.122092 2.566731 4.140641 4.036531 0.000000 5.885032 9.276126 1.992872 5.242296 3.464548 4.567563 2.210225 3.840977 1.105426 3.291586 4.324186 5.808665 6.388640 6.758707 7.990953 7.699117 8.432065 2.503883 2.615408 4.895583 4.079124 1.809591 0.000000 8.142205 8.884589 1.993553 4.303882 3.467087 5.493197 3.824259 2.207463 3.287813 1.105193 4.266657 6.647135 7.843278 6.888440 8.211645 9.032252 9.207994 4.001534 4.893849 2.638463 2.497999 3.664395 3.985268 0.000000 6.863852 7.344215 2.086025 3.096967 2.861007 4.221766 3.346586 2.203661 2.715869 1.104481 3.119440 5.201237 6.391458 5.376640 6.641654 7.493162 7.613960 4.011165 4.200238 2.524721 3.122824 2.549442 3.666046 1.809255 0.000000 2.493910 6.048350 4.642185 3.211213 2.548769 1.027617 2.533524 4.020990 3.510126 4.685893 2.109824 2.096042 2.598111 3.376801 4.509300 3.990440 4.785360 3.358283 1.821068 4.475207 4.602823 3.368866 4.162170 5.766825 4.656422 0.000000 4.914656 2.832413 6.165278 2.038840 4.094244 2.744205 5.169899 4.747709 5.690184 5.340577 2.687909 2.183880 3.432830 1.101113 2.168675 3.915957 3.441500 6.074628 5.144321 4.316249 5.692670 5.162859 6.706302 6.216323 4.768846 3.754405 0.000000 2.805367 4.851332 8.949147 6.312725 7.006426 4.604705 7.155961 8.339529 7.762984 8.862515 5.919818 3.440579 2.159248 3.907544 3.396223 1.092579 2.161775 8.008461 6.326839 8.438017 9.089707 7.164756 8.286868 9.948999 8.420542 4.676028 5.008522 0.000000 4.843163 2.842019 9.663845 6.197909 7.641805 5.343530 8.204135 8.715549 8.732827 9.227892 6.294111 3.924155 3.409633 3.432416 2.168992 2.165688 1.089079 9.140954 7.631950 8.507591 9.593665 8.024506 9.474022 10.226021 8.605251 5.857593 4.332268 2.502108 0.000000 0.5802558 0.2072202 0.1607616 -14.04178 -10.04074 -9.97815 -9.97009 -9.96338 -9.95846 -9.95827 -9.95077 -9.94104 -9.92727 -9.91869 -9.91380 -9.21007 -9.18669 -7.03510 -7.02192 -7.02165 -7.01202 -6.99861 -6.99794 -1.00064 -0.96342 -0.88801 -0.86575 -0.83510 -0.82561 -0.76257 -0.72361 -0.70424 -0.66575 -0.65218 -0.61670 -0.59737 -0.57002 -0.55482 -0.52920 -0.50299 -0.48264 -0.45900 -0.44604 -0.44415 -0.44132 -0.43031 -0.42411 -0.41413 -0.40689 -0.40199 -0.37999 -0.37915 -0.37154 -0.35986 -0.35716 -0.34337 -0.33869 -0.33721 -0.33159 -0.30211 -0.29565 -0.27684 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0.30994 -0.17832 -0.25561 -3.02801 -0.49188 -0.11973 -1.28572 0.10948 -0.12659 -0.25704 -0.93277 0.21968 -0.56371 0.08005 0.12671 -0.82040 -0.10109 -0.00514 0.29198 0.03973 -0.22412 0.22124 0.18240 0.37010 -1.32302 1.05843 0.06955 0.06230 -0.97788 -0.21827 0.92546 0.57078 0.78707 -0.15680 -0.29505 -0.31563 -1.12805 0.23457 -2.40220 -0.45141 1.29020 0.13808 -1.18347 2.46083 -1.51746 -1.41747 -0.88316 0.82916 -0.05809 -0.05461 0.00060 -0.00024 0.07688 0.08583 0.05698 -0.07078 -0.27670 0.09117 -0.06749 0.00975 -0.00838 -0.11640 -0.03616 -0.13233 -0.00886 0.00654 0.04944 0.05746 -0.08235 -0.03801 0.02557 -0.00119 0.00360 -0.05872 0.01567 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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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 0.74381 1.22405 0.97440 1.00963 1.08562 0.93010 1.80077 1.78570 1.80264 0.22705 0.22809 0.22754 0.90252 0.71316 0.92011 0.89364 0.58004 0.96409 0.74381 1.22405 0.97435 1.00987 1.08742 0.92477 1.80058 1.78622 1.80223 0.22709 0.22807 0.22761 0.90045 0.71973 0.91423 0.88518 0.58974 0.96130 1.13234 0.85941 0.94607 0.88034 1.13175 0.97570 1.32756 0.35064 0.15001 0.46984 1.13240 0.85928 0.96631 0.84082 1.29032 1.06706 1.07131 0.42106 0.21187 0.39240 1.15934 0.83091 0.82781 0.74712 0.92137 0.93593 1.17527 0.07711 0.06642 0.43089 1.15909 0.83119 0.81474 0.75937 0.95723 0.98993 1.17959 0.16423 0.16771 0.47836 1.17432 0.81420 0.73361 0.63594 0.92603 0.81161 0.89795 0.18824 0.10329 0.12807 1.17431 0.81421 0.73248 0.63167 0.85365 0.87913 0.90441 0.12079 0.15834 0.11692 1.17438 0.81420 0.74874 0.57798 0.85260 0.84509 0.90598 0.14148 0.12793 0.10381 1.17438 0.81418 0.74889 0.58346 0.94711 0.75820 0.89697 0.21375 0.07253 0.10684 1.17444 0.81431 0.78983 0.15583 0.86059 0.86254 0.78826 0.05572 0.05725 0.15480 1.17435 0.81404 0.76533 0.25195 0.81743 0.94451 0.82334 -0.09266 -0.33294 0.18073 1.17427 0.81393 0.73765 0.69880 0.93968 0.79066 0.89202 0.20340 -0.04822 0.27273 1.17429 0.81401 0.74758 0.54359 0.91906 0.93787 0.79250 -0.05788 0.15687 0.20846 1.17436 0.81391 0.75041 0.64186 0.94258 0.82066 0.83768 -0.00410 -0.05538 0.24748 1.17436 0.81407 0.75468 0.49676 0.90365 0.94603 0.77941 -0.00819 0.10514 0.21701 1.17433 0.81410 0.75087 0.51077 0.93997 0.90092 0.79791 0.16135 -0.02167 0.22823 0.50670 0.25040 0.51647 0.28805 0.50020 0.24166 0.50980 0.25837 0.51526 0.28093 0.51346 0.26172 0.51372 0.26107 0.51496 0.26460 0.48854 0.20803 0.49376 0.17036 0.51234 0.23251 0.51327 0.22632 -1.2747 -2.9734 0.2025 3.2414 -110.5152 -113.6836 -116.1421 -4.9333 -5.4041 -0.0170 2.9317 -0.2366 -2.6951 -4.9333 -5.4041 -0.0170 -15.8345 -2.5575 26.3543 -58.7840 -10.6586 28.2321 -32.8379 3.3923 7.4183 2.8318 -6041.7855 -1941.4575 -353.1861 -320.6236 -129.9016 -120.2274 11.7454 78.7991 12.9164 -1250.1829 -1097.6712 -381.0416 22.7640 33.0096 -37.6973 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 0 263.03589999999986 AuxInfo=1/0/N:17,16,7,8,9,10,14,15,13,12,11,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5;s3s7;s3s8;s4s5s6;s6;s1s12;s12;s2s14;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s6;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.424250 0.000000 7.028096 9.722803 0.000000 5.340341 5.024408 4.922870 0.000000 4.924815 7.028731 2.883437 2.334522 0.000000 3.010860 5.274021 5.072164 2.355821 2.369731 0.000000 4.593566 8.049100 2.494039 3.727044 1.478468 2.906048 0.000000 6.390369 7.803921 2.480303 2.786881 1.481735 3.727035 2.482588 0.000000 5.754312 9.087681 1.466454 4.661408 2.476882 4.181827 1.548000 2.882778 0.000000 7.220155 8.860199 1.477349 3.961825 2.477338 4.761706 2.898459 1.536739 2.407593 0.000000 4.384618 5.637519 4.227565 1.270837 1.398511 1.409296 2.582813 2.471861 3.696442 3.612873 0.000000 2.817496 4.106338 6.434432 2.954190 3.719402 1.408802 4.292543 4.984632 5.510525 6.036282 2.523332 0.000000 1.839901 4.584401 7.330410 4.365040 4.786823 2.438168 5.007527 6.164998 6.223155 7.147936 3.781575 1.424964 0.000000 4.131554 2.775510 7.193154 2.861920 4.430773 2.499653 5.321956 5.439424 6.449592 6.528703 3.053632 1.423734 2.434008 0.000000 4.601593 1.822659 8.562582 4.215980 5.819481 3.755153 6.632665 6.841274 7.755319 7.912775 4.452039 2.437069 2.761748 1.403559 0.000000 2.794023 4.094303 8.689788 5.363819 6.110233 3.743526 6.401538 7.440960 7.583992 8.440077 4.997238 2.481978 1.401800 2.840861 2.416333 0.000000 4.118241 2.784731 9.260842 5.317155 6.566200 4.278072 7.129538 7.751264 8.286654 8.795593 5.286413 2.870991 2.432563 2.475391 1.408172 1.413667 0.000000 4.896688 8.669362 2.796246 4.321804 2.128724 3.492529 1.109467 2.815291 2.182976 3.364341 3.220668 4.860747 5.485304 5.932298 7.227445 6.882659 7.673597 0.000000 3.628466 7.732569 3.419817 4.004125 2.147689 2.528364 1.103754 3.438811 2.155718 3.864254 2.753373 3.777665 4.243488 4.976842 6.177844 5.627574 6.490554 1.795268 0.000000 6.788891 7.214121 3.441385 2.262758 2.099450 3.890154 3.406292 1.102196 3.857728 2.192045 2.491831 4.948315 6.262373 5.108943 6.476768 7.428042 7.535719 3.803893 4.229423 0.000000 6.727252 8.431754 2.762450 3.477050 2.121400 4.250936 2.793807 1.109178 3.322174 2.173041 3.124245 5.530098 6.638327 6.051144 7.440264 7.934104 8.303824 2.672650 3.820326 1.800382 0.000000 5.751592 8.740485 2.121542 4.610145 2.784071 4.170133 2.185169 3.295886 1.111938 2.677375 3.735941 5.363193 6.078180 6.214379 7.463433 7.366956 8.003210 3.096952 2.448479 4.070690 4.006667 0.000000 5.981402 9.966938 2.059715 5.678183 3.431747 4.912222 2.192162 3.865514 1.102498 3.337354 4.629552 6.214663 6.740088 7.278353 8.538248 8.101321 8.937645 2.472196 2.536093 4.893223 4.112559 1.809531 0.000000 8.268174 9.618428 2.064705 4.690176 3.436483 5.749880 3.883253 2.189083 3.331540 1.101743 4.521469 7.006400 8.164779 7.405222 8.789203 9.444681 9.740700 4.162609 4.901917 2.598292 2.478232 3.658593 4.113617 0.000000 7.245453 8.497653 2.126428 3.882625 2.781841 4.761681 3.300871 2.183991 2.673435 1.110770 3.649411 5.911965 7.040080 6.297033 7.629456 8.262720 8.539257 4.033623 4.060785 2.501933 3.095822 2.460004 3.660715 1.809088 0.000000 2.410037 6.126130 4.912264 3.248037 2.527860 1.022501 2.504195 3.985842 3.846725 4.904420 2.102089 2.050615 2.530986 3.366714 4.487284 3.931351 4.753107 2.972988 1.860032 4.398754 4.380658 3.955959 4.384863 5.924996 5.009105 0.000000 4.986069 2.927665 6.841288 2.129995 4.128357 2.739542 5.258930 4.887107 6.299997 5.987211 2.747632 2.169003 3.422128 1.091237 2.190703 3.932006 3.468329 5.888282 5.131004 4.376012 5.537484 6.070448 7.232152 6.770309 5.736625 3.738185 0.000000 2.904472 4.965520 9.418745 6.396851 6.949160 4.605087 7.067532 8.331701 8.228770 9.292096 5.931999 3.464607 2.167052 3.934022 3.416683 1.093282 2.181190 7.492096 6.199857 8.398110 8.785670 8.024322 8.633426 10.320308 9.132862 4.605999 5.025106 0.000000 4.979165 2.924075 10.342387 6.323282 7.653148 5.370500 8.216327 8.819157 9.358936 9.860209 6.360979 3.963400 3.428688 3.462232 2.185791 2.185167 1.092460 8.755368 7.555948 8.563986 9.372663 9.045405 9.997582 10.797085 9.573273 5.826117 4.369481 2.526700 0.000000 0.6020042 0.1873226 0.1463692 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 44942 LenC2= 7719 LenP2D= 24654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.59D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1605.07027274322 -1604.98170495053 0.088567792682 -1605.27068942709 -0.288984476558 -1605.28866476135 -0.017975334262 -1605.37932893831 -0.090664176960 -1605.38092198777 -0.001593049460 -1605.38134941404 -0.000427426272 -1605.38141921523 -0.000069801183 -1605.38142335743 -0.000004142207 -1605.38145848751 -0.000035130079 -1605.38145877650 -0.000000288986 -1605.38145860859 0.000000167913 -1605.38145888862 -0.000000280038 -1605.38145889588 -0.000000007260 -1605.38145889679 -0.000000000904 -1605.38145889683 -0.000000000043 -1605.38145889684 -0.000000000009 -1605.38145890 17 1.600269410457e+03 -6.622498480006e+03 1.998191187040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.01499937e-01 -1.16980962e+00 7.96801255e-02 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.020592195 -0.045439489 0.004091812 0.017159286 0.042233411 -0.003426266 -0.019573924 -0.004624897 -0.005031156 0.012607520 0.064675789 -0.004454600 0.007480893 0.001627086 -0.017507984 -0.005809138 0.002002912 0.003304626 -0.000312397 -0.008704288 0.012123474 0.000985981 0.009275038 0.015103080 -0.004341071 -0.009425774 -0.001123482 -0.006160836 0.006956456 0.001560122 -0.013508711 -0.062691765 0.011249646 -0.014769920 -0.003587517 0.000995901 0.012500434 0.030953590 -0.002482816 -0.006305098 0.012377169 0.001573135 -0.007348742 -0.025789651 0.001497836 0.004402093 -0.005320668 -0.000438523 0.008245992 0.000662755 -0.001586994 0.003407861 0.001498023 -0.006194165 -0.003713532 0.001705205 -0.000696168 -0.001008402 -0.008977304 -0.003371143 0.001535850 -0.000157943 -0.005114909 0.007122568 -0.001271697 -0.001501434 0.007236866 -0.003457818 0.000989060 0.005300096 0.005504429 0.002864022 0.004716378 0.004015410 0.000582856 0.004958834 0.004533531 -0.001604486 0.003125760 -0.007930328 -0.000825539 -0.000030830 -0.001064545 -0.000013235 0.002688383 0.000422878 -0.000562668 0.064675789 0.014267551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1605.40216748429 -1605.40217987639 -0.000012392100 -1605.40217981005 0.000000066343 -1605.40217991866 -0.000000108608 -1605.40217992065 -0.000000001994 -1605.40217992294 -0.000000002283 -1605.40217992303 -0.000000000096 -1605.40217992304 -0.000000000007 -1605.40217992301 0.000000000025 -1605.40217992 9 1.599575595369e+03 -6.561024307883e+03 1.967824320428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728869 -100.703833 -18.777764 -18.742214 -14.055791 -14.047065 -10.043078 -9.986123 -9.981740 -9.975242 -9.963515 -9.963382 -9.955707 -9.942716 -9.937196 -9.928469 -9.922452 -9.207787 -9.182847 -7.033179 -7.020175 -7.019527 -7.008696 -6.994881 -6.994440 -0.975994 -0.951566 -0.886982 -0.868101 -0.820959 -0.800602 -0.756136 -0.726141 -0.709524 -0.676264 -0.662208 -0.617637 -0.601248 -0.572267 -0.557744 -0.531460 -0.511884 -0.488204 -0.459767 -0.446890 -0.441372 -0.439995 -0.434898 -0.420412 -0.412610 -0.401863 -0.398311 -0.387760 -0.376237 -0.369293 -0.361011 -0.357176 -0.343084 -0.340025 -0.334465 -0.326177 -0.298471 -0.297611 -0.278799 -0.274213 -0.269589 -0.235555 -0.229893 -0.226476 -0.213811 -0.202504 -0.059694 -0.056287 -0.041927 -0.016155 -0.001524 0.030431 0.048111 0.069667 0.081282 0.085788 0.095352 0.103332 0.110755 0.114902 0.130299 0.136737 0.139242 0.146667 0.155087 0.160598 0.169030 0.175409 0.187440 0.191477 0.193256 0.196118 0.200863 0.210893 0.212526 0.224664 0.254530 0.266462 0.270011 0.274641 0.289348 0.294178 0.308311 0.316869 0.320767 0.327896 0.330199 0.334525 0.339989 0.347984 0.351681 0.357213 0.370254 0.372290 0.377045 0.383241 0.390852 0.394917 0.397470 0.410703 0.434968 0.439838 0.445319 0.455942 0.481963 0.488764 0.497007 0.511026 0.520373 0.525896 0.565502 0.590260 0.598778 0.613816 0.637333 0.646018 0.662110 0.673642 0.687617 0.695154 0.701267 0.715164 0.741548 0.766583 0.782357 0.809749 0.816012 0.844126 0.853672 0.863614 0.875893 0.897606 0.914599 0.931027 0.936379 0.943565 0.974449 0.986409 1.000936 1.028325 1.035631 1.040402 1.077542 1.088361 1.104068 1.127977 1.132271 1.141722 1.160711 1.184524 1.202523 1.208995 1.272877 1.344219 1.375229 1.405621 1.467116 1.476295 1.674882 1.707345 5.853483 5.874317 5.888827 5.904071 5.911404 5.916118 8.797551 8.848245 22.242391 22.383167 22.447835 22.506376 22.522017 22.563241 22.574579 22.626102 22.633005 22.668851 22.758172 31.470342 31.511122 41.501973 41.551634 217.699132 217.754293 137.016880 137.016879 29.118263 29.117584 22.044510 22.046827 15.959896 15.956667 15.955438 15.956219 15.958480 15.957949 15.958568 15.957246 15.954974 15.954964 15.953342 21.398296 21.398102 20.479847 20.496582 20.498133 20.478958 20.497546 20.497700 2.270864 2.414039 2.146108 2.029911 2.010630 2.538775 2.542411 1.516848 1.704558 1.995316 2.088063 1.588529 1.673961 1.529723 1.673175 1.536332 1.428205 1.659772 1.494930 1.223746 1.428162 1.330044 1.544964 1.288716 1.477745 1.555887 1.802118 1.268891 1.451483 1.904838 1.332576 1.663539 1.425019 1.784930 1.475643 1.716666 2.172982 2.036724 2.064787 1.857577 2.406569 2.150693 1.746700 2.396989 1.941801 1.866008 1.588942 1.683023 2.654619 2.749840 2.185981 2.022610 1.599317 1.159163 1.573798 1.843973 1.794904 1.708746 1.287870 1.369223 1.551400 1.430549 1.406338 1.594716 1.579301 1.323264 1.501412 1.559125 1.623898 1.397705 1.406782 1.518462 1.531502 1.369284 1.763935 1.517950 1.208318 1.774620 1.579019 1.410824 1.584528 1.495178 1.651306 1.708579 1.773608 1.533813 2.125405 1.846266 1.529525 2.361213 1.699158 1.888017 2.297525 1.693128 1.653453 1.597658 1.848025 2.275247 2.140242 2.471817 2.162535 2.157170 2.140845 1.608362 2.786426 1.809631 2.180039 2.782600 2.301628 2.447652 2.189152 2.856575 2.640058 2.271216 3.307471 2.542744 2.515359 2.521589 3.181407 2.942348 2.789411 2.830354 2.852271 2.857895 2.702493 2.751591 2.751981 2.839509 2.850085 2.906042 2.782194 2.911263 2.880542 2.884997 2.933025 2.862050 2.855319 3.024593 3.030097 2.834227 2.803018 2.959719 2.967476 2.662894 2.693413 2.984850 2.876276 2.752927 2.774846 2.966802 3.126482 3.224377 3.084359 3.007698 3.760330 3.275671 3.370618 3.427387 5.201529 5.077145 16.517282 16.518892 16.580071 16.517927 16.578517 16.514789 34.859183 34.880979 57.408286 57.395389 57.405454 57.406252 57.411883 57.407385 57.375331 57.389010 57.394008 57.398099 57.383681 80.072172 80.072427 105.847569 105.845131 561.920274 561.987338 1.599575595369D+03 PT2926.900S 2017-12-15T15:52:04.000+01:00 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 Cl Cl O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.012944 -0.006686 -0.223674 -0.252835 -0.172181 -0.501437 -0.413262 -0.385907 -0.292159 -0.316314 0.286433 0.653906 -0.474922 -0.236352 -0.169469 -0.182913 -0.256777 0.242896 0.195484 0.258141 0.231839 0.203812 0.224812 0.225213 0.220434 0.303421 0.335880 0.255151 0.260410 0.00000 -14.04707 -10.04308 -9.98612 -9.98174 -9.97524 -9.96352 -9.96338 -9.95571 -9.94272 -9.93720 -9.92847 -9.92245 -9.20779 -9.18285 -7.03318 -7.02018 -7.01953 -7.00870 -6.99488 -6.99444 -0.97599 -0.95157 -0.88698 -0.86810 -0.82096 -0.80060 -0.75614 -0.72614 -0.70952 -0.67626 -0.66221 -0.61764 -0.60125 -0.57227 -0.55774 -0.53146 -0.51188 -0.48820 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1.02832 1.03563 1.04040 1.07754 1.08836 1.10407 1.12798 1.13227 1.14172 1.16071 1.18452 1.20252 1.20900 1.27288 1.34422 1.37523 1.40562 1.46712 1.47629 1.67488 1.70735 5.85348 5.87432 5.88883 5.90407 5.91140 5.91612 8.79755 8.84825 22.24239 22.38317 22.44783 22.50638 22.52202 22.56324 22.57458 22.62610 22.63300 22.66885 22.75817 31.47034 31.51112 41.50197 41.55163 217.69913 217.75429 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72887 -100.70383 -18.77776 -18.74221 -14.05579 -14.04707 -10.04308 -9.98612 -9.98174 -9.97524 -9.96352 -9.96338 -9.95571 -9.94272 -9.93720 -9.92847 -9.92245 -9.20779 -9.18285 -7.03318 -7.02018 -7.01953 -7.00870 -6.99488 -6.99444 -0.97599 -0.95157 -0.88698 -0.86810 -0.82096 -0.80060 -0.75614 -0.72614 -0.70952 -0.67626 -0.66221 -0.61764 -0.60125 -0.57227 -0.55774 -0.53146 -0.51188 -0.48820 -0.45977 -0.44689 -0.44137 -0.44000 -0.43490 -0.42041 -0.41261 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0.60272 0.80913 0.87547 0.90273 0.08695 0.14328 0.13302 1.17441 0.81417 0.74644 0.60533 0.91417 0.74091 0.93169 0.15250 0.07054 0.15128 1.17446 0.81442 0.78985 0.12508 0.85054 0.85740 0.79243 0.08538 0.05402 0.15629 1.17436 0.81407 0.76598 0.26509 0.82473 0.93601 0.81802 -0.08944 -0.33414 0.18801 1.17443 0.81392 0.73570 0.73630 0.91596 0.74850 0.88452 0.15868 -0.04136 0.27192 1.17431 0.81403 0.75004 0.54574 0.91302 0.93715 0.78804 -0.05613 0.17158 0.21583 1.17449 0.81393 0.74793 0.67264 0.91920 0.79062 0.82420 -0.04483 -0.04563 0.25072 1.17438 0.81410 0.75564 0.51078 0.90103 0.94286 0.77387 -0.01085 0.11322 0.22642 1.17435 0.81413 0.75141 0.52532 0.94449 0.88635 0.79312 0.16381 -0.02516 0.23477 0.51058 0.25066 0.51603 0.28189 0.50287 0.22902 0.51133 0.26153 0.51155 0.29211 0.51461 0.25874 0.51467 0.25947 0.51191 0.28410 0.48994 0.20152 0.49697 0.16135 0.51048 0.23087 0.51033 0.22696 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 Cl Cl O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.072109 -0.052463 -0.242961 -0.308846 -0.192829 -0.496569 -0.374171 -0.349570 -0.287429 -0.301452 0.300126 0.637312 -0.398576 -0.253615 -0.103283 -0.201457 -0.262615 0.238759 0.202088 0.268111 0.227136 0.196337 0.226646 0.225865 0.203984 0.308543 0.341682 0.258648 0.262707 0.00000 -5.75273840e-01 -1.30408211e+00 -1.23247448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4622 -3.3146 -0.3133 3.6363 -113.8311 -116.3188 -114.5776 -7.7952 -2.1813 0.0628 1.0781 -1.4097 0.3316 -7.7952 -2.1813 0.0628 1.4463 -9.6485 17.4748 -66.6423 -11.1642 11.9962 -48.1877 1.4524 2.0911 0.0823 -6998.0731 -2000.0431 -238.6980 -506.9244 -129.8295 -185.8782 -27.0295 -10.9335 -30.3985 -1375.0538 -1180.8315 -378.0373 13.6375 2.0439 -59.0771 0 -1605.4021799 2.89E-9 1.108E-5 0.8015158,-1.0480406,0.2465248,-5.7955189,-1.6217282,0.0467056 C01 [X(C11H12Cl2N2O2)] -0.5752738 -1.3040821 -0.1232474 @ -0.000000693 -0.000005093 -0.000005234 -0.000005351 -0.000007936 0.000004101 0.000012510 0.000009870 -0.000004314 -0.000000064 -0.000015766 -0.000003195 0.000026439 -0.000013364 -0.000008297 0.000011853 -0.000013296 -0.000014526 0.000008716 0.000019769 0.000008691 0.000004947 -0.000001939 0.000007855 -0.000027266 0.000005870 -0.000002599 -0.000011660 -0.000026980 -0.000003049 -0.000018427 0.000035284 0.000027406 -0.000009939 0.000014444 -0.000002282 0.000005618 -0.000013780 -0.000001766 -0.000010879 -0.000017401 -0.000000172 0.000010215 0.000034734 0.000002500 0.000010791 0.000020091 -0.000001887 -0.000007265 -0.000023593 -0.000003150 -0.000002917 -0.000004953 -0.000004850 -0.000003529 -0.000003713 -0.000002698 -0.000004963 -0.000003026 0.000002208 -0.000002126 -0.000005890 0.000002625 0.000004277 0.000002886 0.000000161 0.000004449 -0.000002848 -0.000001507 0.000003906 0.000003544 0.000007609 0.000000339 0.000006330 0.000002261 -0.000002656 0.000003491 -0.000003043 0.000002247 0.000001463 0.000004003 -0.000000273 -0.000001641 -0.000005079 0.000001700 0.000003442 -0.000001771 263.03589999999986 AuxInfo=1/0/N:17,16,7,8,9,10,14,15,13,12,11,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5;s3s7;s3s8;s4s5s6;s6;s1s12;s12;s2s14;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s6;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000234234 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.03589999999986 0 1 AuxInfo=1/0/N:17,16,7,8,9,10,14,15,13,12,11,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5;s3s7;s3s8;s4s5s6;s6;s1s12;s12;s2s14;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s6;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6301.inp" -scrdir="/scratch/" chk=000234234-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 000234234 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000313 0.000067 0.099208 0.030485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.798658e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1388.2222000622 210 480 210 71 71 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 29 29 29 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 0 263.03589999999986 AuxInfo=1/0/N:17,16,7,8,9,10,14,15,13,12,11,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5;s3s7;s3s8;s4s5s6;s6;s1s12;s12;s2s14;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s6;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.424250 0.000000 7.028096 9.722802 0.000000 5.340340 5.024407 4.922870 0.000000 4.924815 7.028731 2.883437 2.334523 0.000000 3.010859 5.274021 5.072164 2.355821 2.369731 0.000000 4.593566 8.049100 2.494039 3.727044 1.478468 2.906049 0.000000 6.390368 7.803921 2.480304 2.786881 1.481734 3.727035 2.482588 0.000000 5.754312 9.087680 1.466454 4.661409 2.476882 4.181827 1.548001 2.882778 0.000000 7.220154 8.860199 1.477349 3.961825 2.477338 4.761707 2.898460 1.536739 2.407594 0.000000 4.384618 5.637519 4.227565 1.270837 1.398512 1.409296 2.582813 2.471860 3.696442 3.612873 0.000000 2.817496 4.106338 6.434432 2.954189 3.719402 1.408802 4.292542 4.984631 5.510524 6.036282 2.523332 0.000000 1.839900 4.584402 7.330410 4.365040 4.786823 2.438168 5.007527 6.164997 6.223154 7.147935 3.781575 1.424964 0.000000 4.131554 2.775509 7.193155 2.861920 4.430773 2.499653 5.321956 5.439424 6.449593 6.528703 3.053632 1.423735 2.434008 0.000000 4.601593 1.822659 8.562582 4.215980 5.819481 3.755153 6.632665 6.841274 7.755319 7.912775 4.452039 2.437069 2.761748 1.403558 0.000000 2.794022 4.094303 8.689788 5.363818 6.110233 3.743525 6.401538 7.440959 7.583992 8.440077 4.997238 2.481978 1.401800 2.840861 2.416334 0.000000 4.118241 2.784731 9.260842 5.317155 6.566200 4.278071 7.129538 7.751264 8.286654 8.795594 5.286413 2.870991 2.432563 2.475391 1.408172 1.413668 0.000000 4.896688 8.669362 2.796247 4.321804 2.128723 3.492530 1.109467 2.815291 2.182977 3.364342 3.220668 4.860746 5.485303 5.932299 7.227445 6.882659 7.673597 0.000000 3.628466 7.732570 3.419816 4.004126 2.147689 2.528364 1.103753 3.438811 2.155718 3.864254 2.753373 3.777665 4.243488 4.976843 6.177845 5.627574 6.490555 1.795268 0.000000 6.788891 7.214121 3.441384 2.262758 2.099450 3.890154 3.406292 1.102195 3.857728 2.192044 2.491832 4.948315 6.262374 5.108943 6.476768 7.428042 7.535720 3.803893 4.229423 0.000000 6.727252 8.431754 2.762451 3.477050 2.121400 4.250936 2.793807 1.109178 3.322175 2.173042 3.124245 5.530098 6.638327 6.051145 7.440263 7.934104 8.303824 2.672650 3.820326 1.800382 0.000000 5.751592 8.740485 2.121541 4.610146 2.784071 4.170134 2.185169 3.295885 1.111937 2.677375 3.735942 5.363193 6.078180 6.214380 7.463434 7.366956 8.003210 3.096953 2.448479 4.070690 4.006667 0.000000 5.981402 9.966939 2.059715 5.678184 3.431747 4.912223 2.192162 3.865514 1.102498 3.337355 4.629553 6.214663 6.740088 7.278354 8.538249 8.101321 8.937646 2.472197 2.536093 4.893223 4.112560 1.809531 0.000000 8.268173 9.618428 2.064705 4.690177 3.436483 5.749880 3.883253 2.189083 3.331541 1.101743 4.521469 7.006399 8.164779 7.405222 8.789203 9.444681 9.740700 4.162609 4.901917 2.598292 2.478232 3.658592 4.113617 0.000000 7.245453 8.497653 2.126428 3.882626 2.781842 4.761682 3.300872 2.183991 2.673435 1.110770 3.649411 5.911965 7.040080 6.297034 7.629456 8.262720 8.539257 4.033624 4.060786 2.501933 3.095823 2.460004 3.660715 1.809089 0.000000 2.410036 6.126130 4.912264 3.248038 2.527860 1.022501 2.504195 3.985842 3.846725 4.904420 2.102089 2.050615 2.530986 3.366715 4.487284 3.931350 4.753107 2.972988 1.860032 4.398754 4.380658 3.955959 4.384863 5.924996 5.009105 0.000000 4.986069 2.927664 6.841288 2.129995 4.128357 2.739542 5.258930 4.887107 6.299998 5.987212 2.747632 2.169003 3.422129 1.091237 2.190703 3.932006 3.468329 5.888282 5.131005 4.376013 5.537484 6.070448 7.232153 6.770309 5.736625 3.738185 0.000000 2.904472 4.965520 9.418745 6.396851 6.949161 4.605087 7.067532 8.331701 8.228770 9.292096 5.931999 3.464608 2.167053 3.934022 3.416684 1.093283 2.181191 7.492096 6.199857 8.398110 8.785670 8.024323 8.633427 10.320309 9.132862 4.605999 5.025107 0.000000 4.979164 2.924076 10.342386 6.323282 7.653148 5.370499 8.216326 8.819157 9.358936 9.860209 6.360979 3.963400 3.428688 3.462232 2.185791 2.185168 1.092460 8.755368 7.555948 8.563986 9.372662 9.045406 9.997583 10.797084 9.573273 5.826117 4.369481 2.526700 0.000000 C11H12Cl2N2O2 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 0 263.03589999999986 AuxInfo=1/0/N:17,16,7,8,9,10,14,15,13,12,11,2,1,6,5,4,3/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,16.1/rA:29ClClOO1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s5;s3s7;s3s8;s4s5s6;s6;s1s12;s12;s2s14;s13;s15s16;s7;s7;s8;s8;s9;s9;s10;s10;s6;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6020041 0.1873226 0.1463692 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= 9045 NPrTT= 44942 LenC2= 7719 LenP2D= 24654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.59D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1605.09973427905 -1604.92512865956 0.174605619487 -1605.28798468661 -0.362856027052 -1605.32121997498 -0.033235288372 -1605.39536636110 -0.074146386116 -1605.40111092835 -0.005744567246 -1605.40185958202 -0.000748653679 -1605.40194048187 -0.000080899849 -1605.40194698655 -0.000006504678 -1605.40220544183 -0.000258455278 -1605.40220561854 -0.000000176714 -1605.40220571815 -0.000000099607 -1605.40220607777 -0.000000359621 -1605.40220611113 -0.000000033357 -1605.40220611291 -0.000000001785 -1605.40220611335 -0.000000000434 -1605.40220611336 -0.000000000014 -1605.40220611337 -0.000000000005 -1605.40220611 18 1.599575642446e+03 -6.561024532017e+03 1.967824483395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138748. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.10D-14 1.11D-09 XBig12= 4.05D+02 1.13D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.10D-14 1.11D-09 XBig12= 9.28D+01 2.04D+00. 87 vectors produced by pass 2 Test12= 1.10D-14 1.11D-09 XBig12= 5.99D-01 1.05D-01. 87 vectors produced by pass 3 Test12= 1.10D-14 1.11D-09 XBig12= 5.75D-04 3.75D-03. 70 vectors produced by pass 4 Test12= 1.10D-14 1.11D-09 XBig12= 1.69D-07 4.78D-05. 11 vectors produced by pass 5 Test12= 1.10D-14 1.11D-09 XBig12= 2.30D-11 7.79D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.11D-09 XBig12= 4.53D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.34D-15 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.285 -11.006 178.864 8.603 1.472 80.937 375.309 -36.241 353.563 24.374 2.186 124.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1639.100S 2017-12-15T15:59:15.000+01:00 -100.72887 -100.70382 -18.77775 -18.74223 -14.05580 -14.04707 -10.04309 -9.98612 -9.98174 -9.97524 -9.96351 -9.96338 -9.95570 -9.94272 -9.93719 -9.92846 -9.92245 -9.20779 -9.18283 -7.03318 -7.02017 -7.01953 -7.00868 -6.99487 -6.99442 -0.97600 -0.95156 -0.88699 -0.86810 -0.82095 -0.80060 -0.75613 -0.72614 -0.70952 -0.67626 -0.66221 -0.61764 -0.60125 -0.57227 -0.55774 -0.53146 -0.51188 -0.48820 -0.45976 -0.44689 -0.44137 -0.43999 -0.43490 -0.42041 -0.41261 -0.40186 -0.39831 -0.38776 -0.37624 -0.36930 -0.36101 -0.35717 -0.34308 -0.34002 -0.33447 -0.32618 -0.29847 -0.29761 -0.27880 -0.27421 -0.26959 -0.23556 -0.22989 -0.22649 -0.21381 -0.20250 -0.05969 -0.05628 -0.04192 -0.01615 -0.00153 0.03043 0.04811 0.06967 0.08129 0.08579 0.09535 0.10333 0.11076 0.11490 0.13030 0.13673 0.13924 0.14666 0.15509 0.16060 0.16903 0.17542 0.18744 0.19148 0.19326 0.19612 0.20087 0.21084 0.21251 0.22467 0.25451 0.26647 0.27000 0.27465 0.28934 0.29417 0.30829 0.31689 0.32076 0.32789 0.33020 0.33453 0.33999 0.34798 0.35167 0.35719 0.37026 0.37228 0.37705 0.38323 0.39087 0.39491 0.39747 0.41071 0.43497 0.43985 0.44533 0.45596 0.48197 0.48875 0.49702 0.51102 0.52034 0.52590 0.56552 0.59026 0.59878 0.61383 0.63734 0.64598 0.66209 0.67363 0.68764 0.69517 0.70129 0.71516 0.74155 0.76658 0.78235 0.80975 0.81600 0.84413 0.85368 0.86361 0.87589 0.89760 0.91460 0.93103 0.93639 0.94356 0.97444 0.98641 1.00093 1.02834 1.03564 1.04040 1.07755 1.08836 1.10406 1.12798 1.13228 1.14173 1.16072 1.18453 1.20252 1.20900 1.27288 1.34421 1.37524 1.40561 1.46712 1.47629 1.67488 1.70734 5.85346 5.87432 5.88883 5.90403 5.91140 5.91609 8.79756 8.84825 22.24239 22.38316 22.44784 22.50638 22.52202 22.56324 22.57458 22.62610 22.63301 22.66885 22.75817 31.47033 31.51112 41.50198 41.55162 217.69914 217.75430 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 Cl Cl O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.072108 -0.052452 -0.242953 -0.308752 -0.193013 -0.496631 -0.374058 -0.349544 -0.287464 -0.301442 0.300175 0.637141 -0.398606 -0.253446 -0.103208 -0.201483 -0.262673 0.238747 0.202084 0.268102 0.227133 0.196335 0.226646 0.225867 0.203984 0.308563 0.341682 0.258656 0.262718 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 Cl O O N N C C C C C C C C C C C -0.072108 -0.052452 -0.242953 -0.308752 -0.193013 -0.188068 0.066773 0.145691 0.135517 0.128408 0.300175 0.637141 -0.398606 0.088237 -0.103208 0.057173 0.000045 0.00000 -6.89987389e-01 1.25060764e+00 8.02134836e-02 2.33285131e+02 -1.10055353e+01 1.78864017e+02 8.60326756e+00 1.47175514e+00 8.09365220e+01 -2.6415 -0.0025 -0.0024 -0.0020 0.8437 9.3109 22.7633 36.5520 63.2344 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8814 36.2939 63.1686 79.4978 89.0076 103.5211 152.2184 183.0842 211.5429 239.5043 261.4384 287.7300 303.1445 309.2402 343.0546 386.6970 418.3780 425.7986 441.3921 460.1328 506.0024 556.9015 565.2632 591.8734 613.0429 636.1310 695.9631 703.6480 710.2173 789.4453 796.6876 829.7358 833.5343 888.2237 916.5279 917.3645 930.3643 976.4831 1006.3020 1010.2072 1050.9224 1066.8491 1074.6567 1077.1151 1111.7021 1133.6023 1183.8525 1197.2426 1228.9743 1236.9904 1259.5459 1272.3034 1279.9300 1334.4667 1343.3148 1358.4546 1362.7513 1373.2904 1395.0276 1413.1370 1446.5585 1447.1573 1449.9913 1454.2557 1458.1149 1510.2229 1570.2206 1603.1159 1620.2763 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