Gaussian 09 GINC-KIMIK2019 CBGUSER 000104098 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 179.53679999999997 0 1 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19ClOOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s5;s5;s1s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4890.inp" -scrdir="/scratch/" chk=000104098.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000104098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 12 12 12 8 11 12 6 16 11 6 7 11 8 9 13 10 10 14 15 17 18 19 1.7256 1.3705 1.4322 1.3652 0.9729 1.2306 1.3948 1.3949 1.4568 1.3947 1.3948 1.0868 1.3948 1.3949 1.0862 1.087 1.094 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 6 7 3 3 5 5 5 9 1 1 6 7 7 10 8 8 9 2 2 4 2 2 2 17 17 18 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 16 7 11 11 5 8 8 9 13 13 6 10 10 10 14 14 9 15 15 4 5 5 17 18 19 18 19 19 116.2037 108.3777 119.9988 121.0468 118.9544 119.6249 120.3715 120.0035 119.9958 121.886 118.112 121.0711 118.9266 120.0023 120.0022 120.0183 119.9791 119.9973 120.8945 119.1082 123.609 111.1047 125.2863 110.2072 108.0929 110.2033 108.7548 110.7601 108.7554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 16 16 7 7 11 11 6 6 11 11 6 6 7 7 3 3 5 5 5 5 13 13 1 1 6 6 7 7 14 14 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 12 12 12 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 5 17 18 19 5 8 3 8 3 8 9 13 9 13 2 4 2 4 1 10 1 10 10 14 10 14 9 15 9 15 8 15 8 15 -0.0145 -179.9589 -61.2857 179.9844 61.2559 179.9703 0.0472 -179.919 0.0043 0.0664 179.9897 -0.0087 179.0657 -179.9944 -0.92 149.9614 -29.9819 -30.053 150.0037 -0.0684 179.9177 -179.9911 -0.005 0.0138 179.7907 -179.0952 0.6816 179.9965 0.0451 0.0101 -179.9413 -0.0145 179.9378 -179.7914 0.1608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3769 LenP2D= 13049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.59D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00536 0.01907 0.02075 0.02123 0.02143 0.02156 0.02157 0.02158 0.02159 0.02165 0.02208 0.02406 0.06049 0.10218 0.10649 0.13511 0.15329 0.15933 0.16013 0.16103 0.16352 0.17524 0.18628 0.22126 0.23835 0.24204 0.24486 0.25495 0.25730 0.27098 0.28368 0.32590 0.34294 0.34362 0.34539 0.35141 0.35283 0.35377 0.38662 0.41430 0.42642 0.45049 0.46237 0.47029 0.49026 0.49519 0.51436 0.52881 0.56746 0.91237 RFO step: Lambda=-5.22039117D-09. 1 2 3 0.00203234 0.00000363 0.00000000 0.00000341 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.47221 2.66886 2.79507 2.61361 1.88423 2.36389 2.70320 2.68749 2.82242 2.68939 2.65817 2.06345 2.64432 2.67459 2.06670 2.06674 2.08484 2.07728 2.08467 2.00333 1.91552 2.07361 2.11460 2.09496 2.10076 2.12494 2.05748 2.12646 2.05229 2.10443 2.04539 2.08756 2.15024 2.09060 2.10260 2.08999 2.06798 2.09771 2.11749 2.12388 1.92729 2.23202 1.92655 1.82888 1.92664 1.93994 1.90107 1.94031 -0.00178 3.13847 -1.06154 3.13165 1.04117 -3.14010 -0.00116 3.13866 -0.00038 -0.00527 3.13888 0.00111 -3.14078 -3.13818 0.00311 3.10960 -0.03344 -0.03435 3.10579 0.00151 -3.13955 3.14052 -0.00055 -0.00091 3.14074 3.14100 -0.00055 -3.14029 0.00099 0.00076 -3.14114 -0.00003 -3.14131 3.14151 0.00023 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00012 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00003 -0.00004 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00006 -0.00002 -0.00004 -0.00002 -0.00006 -0.00007 0.00005 0.00009 0.00000 0.00014 0.00029 0.00096 0.00094 0.00101 -0.00031 -0.00014 0.00018 0.00003 0.00039 0.00024 -0.00008 -0.00009 -0.00029 -0.00029 0.00216 0.00231 0.00237 0.00252 -0.00008 -0.00011 0.00008 0.00005 0.00005 0.00010 0.00006 0.00011 -0.00011 -0.00009 -0.00008 -0.00006 0.00002 0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00008 0.00008 0.00065 0.00063 0.00065 0.00002 0.00013 0.00014 0.00003 0.00022 0.00011 -0.00004 -0.00001 -0.00012 -0.00008 0.00062 0.00062 0.00070 0.00070 -0.00011 -0.00013 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00007 -0.00005 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00004 0.00001 -0.00005 0.00001 -0.00004 -0.00007 0.00005 0.00008 -0.00002 0.00022 0.00037 0.00161 0.00157 0.00166 -0.00029 -0.00001 0.00032 0.00006 0.00061 0.00035 -0.00012 -0.00009 -0.00040 -0.00038 0.00278 0.00294 0.00307 0.00323 -0.00019 -0.00024 0.00008 0.00003 0.00008 0.00010 0.00006 0.00008 -0.00011 -0.00010 -0.00007 -0.00006 0.00001 0.00000 -0.00001 -0.00002 3.47223 2.66882 2.79515 2.61355 1.88422 2.36391 2.70321 2.68748 2.82240 2.68942 2.65818 2.06346 2.64433 2.67460 2.06671 2.06674 2.08481 2.07729 2.08467 2.00330 1.91555 2.07362 2.11458 2.09498 2.10077 2.12495 2.05746 2.12648 2.05232 2.10439 2.04540 2.08752 2.15026 2.09059 2.10258 2.09001 2.06797 2.09774 2.11748 2.12392 1.92730 2.23197 1.92655 1.82884 1.92657 1.93999 1.90115 1.94029 -0.00156 3.13884 -1.05994 3.13322 1.04283 -3.14039 -0.00118 3.13898 -0.00032 -0.00465 3.13923 0.00099 -3.14088 -3.13858 0.00273 3.11238 -0.03051 -0.03128 3.10902 0.00132 -3.13979 3.14059 -0.00051 -0.00083 3.14084 3.14105 -0.00047 -3.14041 0.00089 0.00069 -3.14120 -0.00002 -3.14131 3.14151 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.009626 0.002032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.880442e-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 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 12 12 12 8 11 12 6 16 11 6 7 11 8 9 13 10 10 14 15 17 18 19 1.8374 1.4123 1.4791 1.3831 0.9971 1.2509 1.4305 1.4222 1.4936 1.4232 1.4066 1.0919 1.3993 1.4153 1.0937 1.0937 1.1032 1.0993 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 6 7 3 3 5 5 5 9 1 1 6 7 7 10 8 8 9 2 2 4 2 2 2 17 17 18 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 16 7 11 11 5 8 8 9 13 13 6 10 10 10 14 14 9 15 15 4 5 5 17 18 19 18 19 19 114.7823 109.751 118.8093 121.1579 120.0326 120.3645 121.7504 117.8849 121.8374 117.5876 120.5751 117.1923 119.6083 123.1994 119.7824 120.4699 119.7477 118.4865 120.19 121.3235 121.6892 110.4254 127.8853 110.3831 104.7871 110.3886 111.1503 108.9232 111.1716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 16 16 7 7 11 11 6 6 11 11 6 6 7 7 3 3 5 5 5 5 13 13 1 1 6 6 7 7 14 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 12 12 12 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 5 17 18 19 5 8 3 8 3 8 9 13 9 13 2 4 2 4 1 10 1 10 10 14 10 14 9 15 9 15 8 15 8 -0.1021 179.8209 -60.8219 179.4304 59.6545 -179.9147 -0.0666 179.8318 -0.022 -0.3017 179.8444 0.0635 -179.9536 -179.8045 0.1784 178.1669 -1.9161 -1.9682 177.9487 0.0868 -179.883 179.9385 -0.0312 -0.0519 179.9511 179.9658 -0.0313 -179.9256 0.0569 0.0435 -179.9741 -0.0016 -179.9839 179.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.53679999999997 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19ClOOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s5;s5;s1s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.260907 0.000000 2.990702 4.075561 0.000000 5.511986 2.293456 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-0.09073 0.15525 -0.40564 -0.22034 -0.07905 -0.13272 -0.44034 0.18069 -0.82869 -0.42579 -1.22728 0.11038 0.07787 0.00511 -0.08296 -0.39566 0.43827 1.89802 -0.05722 -0.09422 -0.80092 -0.50073 0.62675 -0.33507 -0.20787 -0.19151 -0.07519 0.48826 0.25801 -0.01807 0.00311 -0.00331 0.00216 -0.00378 -0.00865 0.09423 -0.15184 -0.02106 0.01945 0.02847 -0.00436 -0.01266 0.06123 0.00648 -0.00663 -0.00075 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22404 0.97453 1.00963 1.08734 0.93333 1.78999 1.79601 1.80281 0.22784 0.22724 0.22747 0.76656 0.84420 0.92282 0.67755 0.78434 0.96072 1.13230 0.85938 0.94641 0.87197 1.00319 1.20891 1.24453 0.15554 0.39251 0.44319 1.13227 0.85941 0.95241 0.88662 1.16609 1.01186 1.29699 0.32925 0.23057 0.50155 1.13250 0.85916 0.97620 0.85279 1.29991 1.06387 1.02544 0.41175 0.23613 0.34903 1.17419 0.81386 0.75432 0.40230 0.89976 0.93369 0.84012 -0.07387 -0.15244 0.23127 1.17434 0.81379 0.77357 0.26466 0.95392 0.79779 0.82522 -0.08686 0.02253 0.16965 1.17437 0.81398 0.75670 0.53798 0.95381 0.92678 0.74415 0.10747 0.07471 0.22007 1.17424 0.81396 0.73944 0.64597 0.83838 0.90626 0.89483 -0.02480 0.11525 0.28232 1.17434 0.81415 0.75247 0.50699 0.91455 0.94382 0.78035 -0.05355 0.15578 0.24373 1.17437 0.81406 0.75716 0.49608 0.95844 0.90392 0.76249 0.15311 -0.02968 0.21487 1.17449 0.81385 0.80263 0.20689 0.89748 0.83437 0.76886 0.07342 0.10236 0.15272 1.17428 0.81435 0.75118 0.65454 0.70956 0.96998 0.98635 0.06500 0.18977 0.20053 0.51480 0.21327 0.51853 0.23979 0.51527 0.22738 0.48824 0.15946 0.51422 0.24578 0.51627 0.24982 0.51383 0.24362 -0.6031 -2.5150 0.7044 2.6805 -62.9904 -73.3311 -78.0873 -4.7022 1.9014 3.4901 8.4792 -1.8615 -6.6177 -4.7022 1.9014 3.4901 108.0718 -32.1598 -6.0803 -5.4395 -19.7889 6.1893 24.6801 -3.6110 0.7611 4.3594 -2244.0694 -691.3756 -116.3390 76.0706 41.2525 50.7362 5.9798 9.7796 -9.0514 -520.5011 -440.2792 -155.7801 7.8898 9.0872 23.3228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.53679999999997 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19ClOOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s5;s5;s1s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.495846 0.000000 3.025521 4.293228 0.000000 5.629974 2.327120 2.756793 0.000000 4.122900 2.386962 2.441169 2.467819 0.000000 2.791312 3.731334 1.383061 3.011406 1.430473 0.000000 4.618704 2.700150 3.724906 3.709706 1.422157 2.455500 0.000000 1.837413 4.825210 2.451487 4.425546 2.444569 1.423163 2.781439 0.000000 4.119128 4.104723 4.237149 4.929292 2.472185 2.854111 1.406641 2.418766 0.000000 2.806203 5.005115 3.744082 5.228718 2.859920 2.482806 2.441219 1.399313 1.415330 0.000000 5.335438 1.412297 2.903622 1.250919 1.493561 2.547120 2.525753 3.829061 3.829922 4.353185 0.000000 7.763726 1.479090 5.250031 2.703790 3.747260 4.972484 4.178249 6.185309 5.581463 6.466294 2.435881 0.000000 5.710388 2.271231 4.593439 3.945541 2.157115 3.432686 1.091930 3.873254 2.175667 3.435844 2.695051 3.659681 0.000000 4.982109 4.718102 5.330801 5.867758 3.460889 3.947759 2.175981 3.412117 1.093652 2.176072 4.701217 6.155978 2.516646 0.000000 2.930581 6.069071 4.617012 6.304512 3.953439 3.465297 3.441045 2.166420 2.192875 1.093674 5.446801 7.537913 4.353854 2.526593 0.000000 2.391716 5.269548 0.997094 3.723853 3.269460 1.959362 4.414814 2.483819 4.665538 3.879948 3.891686 6.247048 5.372491 5.741213 4.572445 0.000000 7.950591 2.131093 5.314632 2.692071 4.099854 5.198740 4.680515 6.466468 6.067238 6.857327 2.729351 1.103248 4.262884 6.696236 7.933801 6.293316 0.000000 8.549111 2.055724 6.209306 3.772961 4.442127 5.775390 4.557655 6.875899 5.910292 6.963575 3.321068 1.099251 3.805626 6.309598 7.995207 7.203407 1.816772 0.000000 7.925255 2.131097 5.274357 2.675006 4.096609 5.178839 4.700166 6.453884 6.085760 6.860906 2.720791 1.103162 4.299847 6.725417 7.938535 6.250712 1.795414 1.816934 0.000000 1.7267805 0.4685356 0.3694441 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3754 LenP2D= 12924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.93D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -993.755118663891 -993.619972432137 0.135146231755 -993.900531468376 -0.280559036239 -993.934087019958 -0.033555551582 -994.007872455604 -0.073785435646 -994.017134925310 -0.009262469706 -994.018018820076 -0.000883894767 -994.018196621420 -0.000177801343 -994.018212218535 -0.000015597115 -994.018249038976 -0.000036820441 -994.018248283327 0.000000755649 -994.018249340290 -0.000001056963 -994.018249327036 0.000000013254 -994.018249344504 -0.000000017468 -994.018249345988 -0.000000001484 -994.018249346055 -0.000000000067 -994.018249346062 -0.000000000008 -994.018249346 17 9.911865291333e+02 -3.878071230505e+03 1.125152008607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37265498e-01 -9.89465580e-01 2.77148379e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.034516077 0.031213634 0.004595597 -0.004108317 -0.024523492 0.010221455 0.017628908 0.009709595 0.001199064 0.015989255 0.029326659 -0.011744218 0.007929809 -0.011924728 0.001617972 -0.002519296 0.012175545 -0.002368102 -0.003789606 -0.015298943 -0.000796044 0.013299935 -0.038250430 -0.003694388 0.000366575 -0.010290037 -0.001628739 -0.009159858 -0.004822110 0.000644169 -0.008702459 0.000751647 0.000220495 0.019888063 0.002489029 0.000515303 0.006664144 0.002288157 0.001169280 -0.001684688 -0.005077932 -0.000501589 -0.005933174 0.000756818 0.000495607 -0.015453313 0.014940268 0.002423738 0.003431042 0.005290174 -0.005252221 -0.001507343 -0.006204799 0.002676871 0.002176401 0.007450944 0.000205751 0.038250430 0.012062848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.032888823316 -994.032902790666 -0.000013967350 -994.032902871522 -0.000000080857 -994.032902878263 -0.000000006740 -994.032902882412 -0.000000004149 -994.032902882442 -0.000000000030 -994.032902882483 -0.000000000042 -994.032902882464 0.000000000019 -994.032902882 8 9.902726000428e+02 -3.843474134483e+03 1.108484666442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.732064 -18.810565 -18.803981 -18.757177 -10.030306 -10.004144 -9.984433 -9.949173 -9.944490 -9.941275 -9.928213 -9.926704 -9.210880 -7.036346 -7.023356 -7.022458 -1.005534 -0.997012 -0.926528 -0.825839 -0.785346 -0.718016 -0.688562 -0.656182 -0.594844 -0.577932 -0.520201 -0.514794 -0.472518 -0.452974 -0.432630 -0.423147 -0.410127 -0.398960 -0.393724 -0.379251 -0.359621 -0.353242 -0.347017 -0.324793 -0.322387 -0.305649 -0.305156 -0.299690 -0.255046 -0.243954 -0.222030 -0.219290 -0.092815 -0.051090 -0.045753 -0.006045 0.043619 0.045774 0.095966 0.096171 0.103502 0.124900 0.140047 0.153422 0.161000 0.173680 0.181167 0.199284 0.208283 0.224421 0.227332 0.237375 0.252284 0.254966 0.268202 0.281408 0.299554 0.309099 0.319431 0.338218 0.341365 0.360286 0.364563 0.371943 0.378621 0.385388 0.401319 0.404787 0.437934 0.440872 0.452030 0.482104 0.493431 0.506505 0.522153 0.544850 0.592281 0.592931 0.642374 0.653544 0.656164 0.704706 0.708373 0.737246 0.737774 0.739988 0.764484 0.794513 0.809913 0.825323 0.842045 0.853986 0.910653 0.939870 0.957938 0.985363 1.027917 1.045527 1.067836 1.078171 1.108059 1.116205 1.164470 1.180541 1.227988 1.301739 1.429697 1.670740 1.722202 1.736753 5.849165 5.883974 5.897272 8.797856 22.224078 22.494749 22.506523 22.529946 22.575367 22.638075 22.662268 22.751706 41.500009 41.515598 41.556718 217.701693 137.016903 29.116049 29.116241 29.116718 15.956653 15.955700 15.955236 15.958600 15.953765 15.955014 15.954449 15.955602 21.398396 20.479892 20.496629 20.498476 2.473169 2.567818 2.824832 2.122172 2.161252 1.780681 1.942665 1.723760 1.607380 1.788140 1.770660 1.679254 1.642433 1.478099 1.455642 1.277369 1.782279 2.229379 1.231562 1.418358 1.703009 1.457453 1.728487 2.104338 1.885365 1.694725 2.190569 2.364150 2.260242 1.602853 2.528493 1.775390 1.810984 1.697639 2.714328 1.996248 1.852382 2.006512 1.222600 2.010876 1.544402 1.242413 1.679184 1.845043 2.312044 1.090108 1.706835 1.382482 1.853024 1.199083 1.486055 1.192308 1.738335 1.266335 1.351365 1.929747 1.302826 2.047228 1.388865 2.148312 1.667216 2.317476 1.434052 2.110127 1.956878 1.555899 1.927090 2.288110 1.566212 1.940969 2.353936 1.954897 1.587754 2.638737 2.546846 2.679774 2.317450 2.644272 2.509387 3.084015 3.129169 2.543689 2.727698 2.681794 2.708565 2.496897 3.003534 2.458316 2.713139 2.697149 2.884947 2.905555 2.953721 3.007155 2.842812 2.923945 3.163210 2.507190 2.735460 2.624455 3.221509 3.023932 3.079083 2.974545 2.931888 2.970079 2.966891 5.065188 5.071989 5.411838 16.516433 16.576605 16.515481 34.870042 57.410692 57.406601 57.390927 57.405894 57.402964 57.394947 57.394316 57.381904 105.847099 105.847539 105.840690 561.943603 9.902726000428D+02 PT1175.200S 2017-07-29T00:38:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C C C H H H H H H H -0.000243 -0.257931 -0.367027 -0.206779 0.176804 0.291396 -0.310009 -0.385858 -0.232622 -0.204811 0.172916 -0.515547 0.271931 0.241680 0.257344 0.352301 0.240003 0.233902 0.242551 0.00000 -10.00414 -9.98443 -9.94917 -9.94449 -9.94127 -9.92821 -9.92670 -9.21088 -7.03635 -7.02336 -7.02246 -1.00553 -0.99701 -0.92653 -0.82584 -0.78535 -0.71802 -0.68856 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73206 -18.81056 -18.80398 -18.75718 -10.03031 -10.00414 -9.98443 -9.94917 -9.94449 -9.94127 -9.92821 -9.92670 -9.21088 -7.03635 -7.02336 -7.02246 -1.00553 -0.99701 -0.92653 -0.82584 -0.78535 -0.71802 -0.68856 -0.65618 -0.59484 -0.57793 -0.52020 -0.51479 -0.47252 -0.45297 -0.43263 -0.42315 -0.41013 -0.39896 -0.39372 -0.37925 -0.35962 -0.35324 -0.34702 -0.32479 -0.32239 -0.30565 -0.30516 -0.29969 -0.25505 -0.24395 -0.22203 -0.21929 -0.09282 -0.05109 -0.04575 -0.00605 0.04362 0.04577 0.09597 0.09617 0.10350 0.12490 0.14005 0.15342 0.16100 0.17368 0.18117 0.19928 0.20828 0.22442 0.22733 0.23738 0.25228 0.25497 0.26820 0.28141 0.29955 0.30910 0.31943 0.33822 0.34136 0.36029 0.36456 0.37194 0.37862 0.38539 0.40132 0.40479 0.43793 0.44087 0.45203 0.48210 0.49343 0.50651 0.52215 0.54485 0.59228 0.59293 0.64237 0.65354 0.65616 0.70471 0.70837 0.73725 0.73777 0.73999 0.76448 0.79451 0.80991 0.82532 0.84205 0.85399 0.91065 0.93987 0.95794 0.98536 1.02792 1.04553 1.06784 1.07817 1.10806 1.11620 1.16447 1.18054 1.22799 1.30174 1.42970 1.67074 1.72220 1.73675 5.84917 5.88397 5.89727 8.79786 22.22408 22.49475 22.50652 22.52995 22.57537 22.63808 22.66227 22.75171 41.50001 41.51560 41.55672 217.70169 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 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6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97481 1.01011 1.08752 0.93743 1.78952 1.79473 1.80304 0.22842 0.22779 0.22781 0.75352 0.82216 0.92168 0.72160 0.80663 0.98389 1.13240 0.85930 0.94958 0.89669 0.97569 1.17227 1.26542 0.18425 0.38503 0.48290 1.13233 0.85937 0.95489 0.89711 1.15916 0.99926 1.29162 0.32901 0.23663 0.50405 1.13255 0.85911 0.97927 0.85778 1.29241 1.07066 1.00684 0.41092 0.22996 0.37385 1.17429 0.81393 0.74913 0.47077 0.87450 0.91664 0.83117 -0.07008 -0.15850 0.25059 1.17442 0.81386 0.77167 0.32074 0.94005 0.78713 0.80813 -0.09045 0.02129 0.18025 1.17441 0.81400 0.75666 0.55968 0.95580 0.91698 0.73059 0.09239 0.07980 0.21904 1.17443 0.81396 0.73898 0.67964 0.78998 0.88013 0.88403 -0.03666 0.07678 0.28212 1.17437 0.81418 0.75181 0.52289 0.90304 0.93928 0.77744 -0.05148 0.15072 0.24880 1.17441 0.81409 0.75824 0.51891 0.95629 0.89691 0.75572 0.14047 -0.01347 0.21998 1.17460 0.81388 0.80160 0.24400 0.87736 0.82993 0.74284 0.06610 0.08170 0.17518 1.17437 0.81432 0.75162 0.66806 0.68541 0.96403 0.97858 0.07017 0.18616 0.20627 0.51015 0.20431 0.51394 0.24606 0.51048 0.22947 0.47337 0.16704 0.50974 0.24803 0.51330 0.25707 0.50962 0.24752 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C C C H H H H H H H -0.058512 -0.303531 -0.363425 -0.213363 0.147549 0.272924 -0.299345 -0.283391 -0.231060 -0.221541 0.192802 -0.499002 0.285535 0.239999 0.260047 0.359594 0.242234 0.229629 0.242856 0.00000 -1.95928675e-01 -1.09025545e+00 2.66813288e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4980 -2.7712 0.0068 2.8156 -63.7479 -73.9480 -77.8530 -4.0802 0.5490 0.0479 8.1017 -2.0984 -6.0033 -4.0802 0.5490 0.0479 120.2778 -37.8774 -4.4863 -7.3975 -23.2575 0.4928 28.3742 -2.7892 -2.3911 -0.7081 -2389.3926 -740.1369 -88.4437 97.8634 -27.1563 56.6141 0.2218 -40.9075 0.8696 -551.7820 -463.5805 -160.5644 0.5562 -12.6123 34.3991 0 -994.0329029 4.05E-9 1.164E-5 6.0234226,-1.5600841,-4.4633385,-3.0335371,0.4081512,0.0356331 C01 [X(C8H7Cl1O3)] -0.1959287 -1.0902555 0.0026681 @ -0.000005802 -0.000002056 0.000002138 0.000019054 -0.000002783 0.000012922 -0.000014507 -0.000032644 -0.000007424 -0.000005638 0.000014494 -0.000001229 0.000013411 -0.000001445 -0.000002849 0.000021175 0.000046365 0.000010700 0.000001486 0.000005736 -0.000001949 -0.000007719 -0.000022938 -0.000002170 0.000009097 -0.000013245 0.000002290 -0.000010764 0.000009673 -0.000001738 -0.000020525 -0.000003223 -0.000004575 -0.000024856 0.000007980 -0.000011571 0.000005562 -0.000002201 -0.000000637 0.000005401 -0.000003349 -0.000000308 0.000003161 -0.000008410 0.000001205 0.000002719 -0.000001404 0.000002868 0.000001689 0.000006442 0.000000850 0.000005909 0.000003004 -0.000002467 0.000001148 0.000000003 0.000003944 179.53679999999997 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19ClOOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s5;s5;s1s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000104098 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.53679999999997 0 1 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19ClOOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s5;s5;s1s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5575.inp" -scrdir="/scratch/" chk=000104098-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 000104098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000106 0.000031 0.102316 0.026627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.426649e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 750.6840278381 142 328 142 48 48 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.53679999999997 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19ClOOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s5;s5;s1s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.495845 0.000000 3.025521 4.293227 0.000000 5.629973 2.327119 2.756793 0.000000 4.122899 2.386962 2.441168 2.467819 0.000000 2.791312 3.731333 1.383061 3.011406 1.430472 0.000000 4.618703 2.700150 3.724906 3.709706 1.422157 2.455499 0.000000 1.837413 4.825210 2.451487 4.425545 2.444569 1.423163 2.781438 0.000000 4.119129 4.104723 4.237150 4.929292 2.472185 2.854111 1.406641 2.418767 0.000000 2.806202 5.005115 3.744081 5.228717 2.859920 2.482806 2.441219 1.399312 1.415331 0.000000 5.335438 1.412297 2.903622 1.250919 1.493562 2.547120 2.525753 3.829061 3.829923 4.353186 0.000000 7.763725 1.479089 5.250031 2.703790 3.747260 4.972483 4.178249 6.185309 5.581462 6.466293 2.435880 0.000000 5.710388 2.271231 4.593439 3.945541 2.157115 3.432685 1.091930 3.873254 2.175667 3.435844 2.695052 3.659680 0.000000 4.982108 4.718102 5.330801 5.867757 3.460889 3.947758 2.175980 3.412117 1.093652 2.176073 4.701217 6.155977 2.516646 0.000000 2.930581 6.069071 4.617012 6.304512 3.953439 3.465298 3.441046 2.166420 2.192876 1.093674 5.446802 7.537913 4.353854 2.526593 0.000000 2.391715 5.269547 0.997094 3.723853 3.269460 1.959362 4.414813 2.483818 4.665538 3.879947 3.891686 6.247048 5.372490 5.741212 4.572445 0.000000 7.950590 2.131092 5.314632 2.692070 4.099854 5.198739 4.680515 6.466468 6.067238 6.857326 2.729351 1.103247 4.262884 6.696235 7.933801 6.293316 0.000000 8.549110 2.055724 6.209305 3.772960 4.442127 5.775389 4.557655 6.875899 5.910292 6.963575 3.321067 1.099251 3.805626 6.309598 7.995207 7.203406 1.816772 0.000000 7.925255 2.131097 5.274356 2.675005 4.096608 5.178838 4.700166 6.453884 6.085759 6.860905 2.720790 1.103162 4.299847 6.725416 7.938535 6.250712 1.795413 1.816934 0.000000 C8H7ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.53679999999997 AuxInfo=1/0/N:12,9,7,10,5,8,6,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19ClOOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s5;s5;s1s6;s7;s8s9;s2s4s5;s2;s7;s9;s10;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.7267806 0.4685357 0.3694442 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= 4095 NPrTT= 20775 LenC2= 3754 LenP2D= 12924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.93D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -993.784877027876 -993.048559409957 0.736317617919 -993.659746407008 -0.611186997051 -993.988984223304 -0.329237816297 -994.014535185470 -0.025550962166 -994.029982699952 -0.015447514481 -994.032207881682 -0.002225181731 -994.032746608395 -0.000538726713 -994.032851761903 -0.000105153508 -994.032877514459 -0.000025752556 -994.032880397219 -0.000002882760 -994.032897870231 -0.000017473012 -994.032897698358 0.000000171873 -994.032898021262 -0.000000322904 -994.032898107696 -0.000000086434 -994.032898158266 -0.000000050570 -994.032898161322 -0.000000003056 -994.032898161365 -0.000000000043 -994.032898161388 -0.000000000023 -994.032898161406 -0.000000000017 -994.032898161 20 9.902724991406e+02 -3.843473870557e+03 1.108484445417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014656. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.52D-15 1.67D-09 XBig12= 3.02D+02 1.00D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.52D-15 1.67D-09 XBig12= 1.30D+02 3.20D+00. 57 vectors produced by pass 2 Test12= 7.52D-15 1.67D-09 XBig12= 7.71D-01 1.19D-01. 57 vectors produced by pass 3 Test12= 7.52D-15 1.67D-09 XBig12= 5.70D-04 3.94D-03. 46 vectors produced by pass 4 Test12= 7.52D-15 1.67D-09 XBig12= 1.91D-07 7.85D-05. 11 vectors produced by pass 5 Test12= 7.52D-15 1.67D-09 XBig12= 2.10D-11 4.82D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.67D-09 XBig12= 3.05D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 287 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.208 2.094 119.520 0.093 -0.003 46.033 268.826 7.986 275.348 0.335 -0.623 66.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT606.400S 2017-07-29T00:41:02.000+02:00 -100.73208 -18.81057 -18.80398 -18.75717 -10.03031 -10.00415 -9.98443 -9.94917 -9.94450 -9.94128 -9.92822 -9.92671 -9.21089 -7.03636 -7.02337 -7.02247 -1.00553 -0.99701 -0.92653 -0.82584 -0.78535 -0.71802 -0.68857 -0.65618 -0.59485 -0.57794 -0.52020 -0.51480 -0.47252 -0.45298 -0.43263 -0.42315 -0.41013 -0.39896 -0.39373 -0.37925 -0.35962 -0.35324 -0.34702 -0.32480 -0.32239 -0.30565 -0.30516 -0.29969 -0.25505 -0.24396 -0.22203 -0.21929 -0.09282 -0.05109 -0.04576 -0.00605 0.04362 0.04577 0.09596 0.09617 0.10349 0.12490 0.14005 0.15341 0.16099 0.17369 0.18116 0.19928 0.20829 0.22440 0.22732 0.23737 0.25225 0.25497 0.26818 0.28139 0.29954 0.30909 0.31941 0.33822 0.34135 0.36028 0.36454 0.37194 0.37856 0.38540 0.40131 0.40477 0.43792 0.44081 0.45203 0.48207 0.49341 0.50650 0.52214 0.54485 0.59226 0.59292 0.64236 0.65353 0.65613 0.70471 0.70838 0.73723 0.73777 0.73998 0.76444 0.79447 0.80992 0.82530 0.84204 0.85396 0.91066 0.93985 0.95795 0.98539 1.02792 1.04553 1.06784 1.07817 1.10803 1.11622 1.16446 1.18054 1.22801 1.30174 1.42968 1.67077 1.72219 1.73675 5.84916 5.88398 5.89723 8.79783 22.22407 22.49475 22.50653 22.52994 22.57536 22.63807 22.66226 22.75170 41.50001 41.51560 41.55672 217.70168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C C C H H H H H H H -0.058551 -0.303485 -0.363426 -0.213334 0.147509 0.272907 -0.299384 -0.283278 -0.231043 -0.221566 0.192756 -0.499038 0.285536 0.239995 0.260049 0.359597 0.242256 0.229628 0.242873 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O C C C C C C C C -0.058551 -0.303485 -0.003829 -0.213334 0.147509 0.272907 -0.013848 -0.283278 0.008952 0.038482 0.192756 0.215719 0.00000 -7.16250413e-02 1.10532482e+00 -1.50803329e-02 1.56208331e+02 2.09371237e+00 1.19520201e+02 9.30065930e-02 -2.57211433e-03 4.60331561e+01 -7.5411 -5.8671 -0.0039 -0.0032 -0.0023 4.9186 20.2510 71.3548 110.8186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7656 71.3517 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