Gaussian 09 GINC-KIMIK2067 CBGUSER 000119101 EM64L-G09RevD.01 22-Aug-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 301.9397999999999 0 1 AuxInfo=1/0/N:17,16,11,9,14,15,13,7,6,10,12,8,4,3,2,1,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s5s8;s3s9;s12s13;s4s11;s10;s15s16;s9;s11;s14;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32406.inp" -scrdir="/scratch/" chk=000119101.chk nprocshared=4 mem=3GB #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 000119101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 13 14 15 16 16 17 8 10 13 15 12 23 7 8 9 10 11 12 13 18 16 15 19 14 14 20 17 17 21 22 1.7347 1.7297 1.7209 1.721 1.3634 0.9729 1.4508 1.395 1.3951 1.3949 1.3949 1.395 1.3948 1.0887 1.3947 1.3948 1.0886 1.3949 1.3948 1.0875 1.3949 1.395 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 8 6 6 10 1 1 6 6 6 13 2 2 7 7 7 15 5 5 8 3 3 9 12 12 13 4 4 11 10 10 17 15 15 16 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 8 9 9 10 11 11 6 12 12 13 18 18 7 16 16 15 19 19 8 14 14 9 14 14 13 20 20 11 17 17 17 21 21 16 22 22 108.2449 121.9789 118.0483 119.9728 121.8093 118.1959 119.9948 120.992 118.9969 120.0111 120.0203 120.288 119.6917 121.9861 118.0126 120.0012 120.0085 120.2794 119.712 121.4897 118.5141 119.9962 120.0244 119.9824 119.9932 120.0064 119.5928 120.4009 120.049 119.9581 119.9929 120.0017 120.9597 119.0387 120.0009 120.8028 119.1963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 2 2 7 7 7 7 19 19 5 5 8 8 3 3 9 9 4 4 11 11 10 10 21 21 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 8 14 10 11 10 11 1 12 1 12 13 18 13 18 2 16 2 16 15 19 15 19 5 14 5 14 3 14 3 14 17 21 17 21 4 17 4 17 13 20 13 20 12 20 12 20 16 22 16 22 15 22 15 22 -0.0183 -179.9999 90.0777 -89.9207 -89.9954 90.0062 -0.0938 179.9127 179.9807 -0.0129 -179.9197 0.0666 0.0088 179.9951 -0.0007 -179.9937 179.9977 0.0047 -179.9969 0.0098 0.0047 -179.9887 0.0353 -179.9833 -179.971 0.0103 179.968 -0.0021 -0.0184 -179.9885 179.9974 -0.007 -0.0093 179.9863 179.9936 -0.0093 -0.013 179.984 179.9783 -0.0108 -0.0036 -179.9927 -179.9706 0.0184 -0.0005 179.9885 -179.9982 0.003 0.0047 -179.9941 0.0046 -179.9966 -179.991 0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 8515 NPrTT= 41412 LenC2= 7215 LenP2D= 22750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.02D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00403 0.01902 0.01931 0.02075 0.02123 0.02151 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02166 0.02172 0.03510 0.10214 0.15135 0.15992 0.15997 0.16000 0.16064 0.18176 0.21807 0.22388 0.23507 0.23663 0.24016 0.24540 0.24984 0.24992 0.25021 0.25031 0.25676 0.25970 0.27730 0.32098 0.32740 0.33486 0.34967 0.35023 0.35124 0.35147 0.35314 0.37143 0.42339 0.42442 0.42616 0.43110 0.44632 0.46105 0.46406 0.46459 0.46495 0.46515 0.46855 0.51200 0.53263 0.54449 RFO step: Lambda=-1.21741532D-08. 1 2 0.00074154 0.00000020 0.00000030 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.45693 3.43732 3.43718 3.43941 2.62633 1.87990 2.82803 2.66826 2.68251 2.67829 2.68381 2.68143 2.66051 2.06507 2.66206 2.65727 2.06687 2.67164 2.65051 2.06392 2.66030 2.66836 2.06624 2.06591 1.92640 2.14310 2.07779 2.06202 2.15262 2.07590 2.05430 2.11292 2.03919 2.13085 2.08294 2.08983 2.11021 2.09687 2.05600 2.13003 2.09547 2.08334 2.10427 2.15165 2.04881 2.08270 2.07176 2.06993 2.14150 2.06621 2.07849 2.13847 2.07612 2.07963 2.12743 2.09016 2.09520 2.09780 2.06887 2.11034 2.10396 -0.01277 3.13662 1.26410 -1.90727 -1.90305 1.20877 0.01635 3.13424 -3.09991 0.01798 -3.13265 0.03046 -0.01542 -3.13550 0.01305 3.12801 -3.09911 0.01585 -3.12770 0.02891 -0.01421 -3.14078 -0.02274 3.11091 -3.14158 -0.00793 -3.13625 0.00327 -0.01643 3.12309 3.10950 -0.02376 -0.00606 -3.13931 -3.13667 0.00312 -0.01028 3.12952 3.12945 -0.00727 -0.00467 -3.14138 -3.13670 -0.00015 0.00697 -3.13967 -3.13644 -0.00015 0.00696 -3.13994 -0.00550 3.14138 3.12775 -0.00856 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00006 -0.00008 -0.00008 -0.00008 -0.00005 -0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00091 0.00098 0.00100 0.00106 -0.00011 0.00003 -0.00020 -0.00006 -0.00001 -0.00008 0.00007 0.00000 -0.00010 0.00001 -0.00016 -0.00005 0.00001 -0.00005 0.00007 0.00001 0.00010 0.00014 -0.00004 0.00000 -0.00005 -0.00004 0.00002 0.00003 0.00012 0.00006 0.00001 -0.00005 -0.00007 -0.00004 -0.00001 0.00002 0.00007 0.00003 0.00003 -0.00001 0.00000 0.00004 -0.00002 0.00003 0.00003 0.00006 0.00000 0.00003 0.00002 -0.00002 0.00008 0.00004 -0.00010 -0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00001 0.00006 -0.00006 0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00005 0.00002 -0.00004 0.00004 0.00000 0.00001 0.00005 -0.00006 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00005 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00008 -0.00006 0.00008 0.00006 0.00002 0.00001 -0.00001 -0.00007 0.00005 -0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00000 -0.00005 0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00005 0.00004 0.00000 0.00003 0.00001 0.00005 0.00000 0.00002 0.00005 0.00007 0.00002 0.00004 0.00005 0.00007 -0.00004 0.00000 -0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00000 -0.00005 -0.00002 -0.00007 -0.00002 0.00003 -0.00004 0.00001 -0.00016 -0.00009 -0.00010 -0.00008 0.00000 -0.00002 0.00000 0.00003 -0.00006 -0.00003 -0.00004 -0.00001 0.00004 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00009 0.00006 0.00004 -0.00009 0.00006 0.00003 -0.00003 0.00010 -0.00007 0.00003 0.00001 -0.00004 -0.00002 0.00006 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00004 0.00003 0.00004 -0.00006 0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00007 -0.00010 0.00099 0.00104 0.00103 0.00107 -0.00012 -0.00004 -0.00015 -0.00007 0.00002 -0.00006 0.00005 -0.00003 -0.00010 -0.00004 -0.00015 -0.00008 0.00001 -0.00007 0.00005 -0.00003 0.00009 0.00012 0.00001 0.00004 -0.00005 0.00000 0.00003 0.00008 0.00012 0.00008 0.00006 0.00002 -0.00005 0.00000 0.00004 0.00008 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00003 0.00005 3.45677 3.43723 3.43708 3.43933 2.62633 1.87988 2.82803 2.66828 2.68246 2.67827 2.68377 2.68142 2.66055 2.06508 2.66206 2.65730 2.06688 2.67163 2.65051 2.06393 2.66029 2.66836 2.06624 2.06592 1.92638 2.14301 2.07785 2.06206 2.15253 2.07596 2.05433 2.11288 2.03929 2.13078 2.08298 2.08984 2.11017 2.09685 2.05605 2.12999 2.09549 2.08335 2.10425 2.15165 2.04877 2.08274 2.07178 2.06997 2.14143 2.06624 2.07849 2.13845 2.07614 2.07966 2.12738 2.09017 2.09522 2.09776 2.06889 2.11034 2.10394 -0.01284 3.13652 1.26509 -1.90623 -1.90202 1.20984 0.01623 3.13421 -3.10006 0.01791 -3.13263 0.03040 -0.01537 -3.13553 0.01295 3.12797 -3.09926 0.01576 -3.12769 0.02884 -0.01416 -3.14081 -0.02265 3.11103 -3.14156 -0.00789 -3.13630 0.00327 -0.01640 3.12317 3.10961 -0.02368 -0.00600 -3.13929 -3.13672 0.00312 -0.01024 3.12960 3.12948 -0.00724 -0.00466 -3.14138 -3.13667 -0.00013 0.00694 -3.13970 -3.13641 -0.00014 0.00693 -3.13998 -0.00550 3.14139 3.12778 -0.00851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.003087 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.363204e-09 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 1 2 3 4 5 5 6 6 6 7 7 8 9 9 10 11 11 12 13 14 15 16 16 17 8 10 13 15 12 23 7 8 9 10 11 12 13 18 16 15 19 14 14 20 17 17 21 22 1.8293 1.819 1.8189 1.8201 1.3898 0.9948 1.4965 1.412 1.4195 1.4173 1.4202 1.419 1.4079 1.0928 1.4087 1.4062 1.0937 1.4138 1.4026 1.0922 1.4078 1.412 1.0934 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 7 8 6 6 10 1 1 6 6 6 13 2 2 7 7 7 15 5 5 8 3 3 9 12 12 13 4 4 11 10 10 17 15 15 16 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 8 9 9 10 11 11 6 12 12 13 18 18 7 16 16 15 19 19 8 14 14 9 14 14 13 20 20 11 17 17 17 21 21 16 22 22 110.3745 122.7906 119.0486 118.1452 123.336 118.9403 117.7027 121.0612 116.8369 122.0888 119.3439 119.7383 120.9061 120.1418 117.7999 122.0415 120.0616 119.3668 120.566 123.2805 117.3882 119.3299 118.703 118.5981 122.6988 118.3853 119.0886 122.5254 118.953 119.1543 121.8926 119.7571 120.0462 120.195 118.5377 120.9138 120.5478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 6 6 18 18 2 2 7 7 7 7 19 19 5 5 8 8 3 3 9 9 4 4 11 11 10 10 21 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 8 14 10 11 10 11 1 12 1 12 13 18 13 18 2 16 2 16 15 19 15 19 5 14 5 14 3 14 3 14 17 21 17 21 4 17 4 17 13 20 13 20 12 20 12 20 16 22 16 22 15 22 15 -0.7318 179.7151 72.4275 -109.2786 -109.0365 69.2574 0.9369 179.5788 -177.6116 1.0303 -179.4878 1.745 -0.8835 -179.6508 0.7477 179.2215 -177.5659 0.9079 -179.2043 1.6562 -0.8142 -179.9537 -1.3029 178.2419 -179.9992 -0.4543 -179.6938 0.1874 -0.9413 178.9399 178.161 -1.3614 -0.3469 -179.8694 -179.7179 0.179 -0.5889 179.308 179.3042 -0.4166 -0.2673 -179.9881 -179.7194 -0.0088 0.3993 -179.8901 -179.7046 -0.0087 0.3987 -179.9054 -0.3151 179.9878 179.2066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.9397999999999 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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 0.74382 1.22403 0.97474 1.00927 1.08786 0.93738 1.79845 1.78725 1.80285 0.22719 0.22793 0.22728 0.87343 0.73315 0.92518 0.84221 0.60768 0.95291 0.74382 1.22404 0.97459 1.00946 1.08974 0.92553 1.79832 1.80220 1.78816 0.22712 0.22736 0.22795 0.87330 0.91630 0.74405 0.82746 0.94914 0.63154 0.74382 1.22404 0.97442 1.00978 1.08941 0.92382 1.79898 1.78756 1.80235 0.22711 0.22792 0.22750 0.88128 0.73737 0.91679 0.85014 0.61431 0.95855 0.74381 1.22405 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0.25168 -0.04675 1.17435 0.81403 0.75424 0.50033 0.90969 0.77107 0.95119 -0.04380 0.22268 0.13286 1.17435 0.81406 0.75355 0.51865 0.95512 0.77445 0.90338 0.15968 0.22268 -0.07217 0.51286 0.20980 0.51293 0.20836 0.50901 0.20744 0.51433 0.22314 0.51464 0.22392 0.48642 0.16089 -1.5948 -0.8035 0.2666 1.8055 -124.3386 -122.8490 -126.2135 -2.6119 -5.7510 0.4284 0.1284 1.6180 -1.7465 -2.6119 -5.7510 0.4284 -28.6349 -35.7095 -0.7859 10.8257 -0.6135 30.0700 1.7149 -4.5300 -1.5035 -1.2711 -4882.0121 -1561.2562 -1380.6084 -95.9193 -240.4726 -203.3045 25.3689 -138.8197 16.2518 -1160.5777 -1067.1118 -523.2101 3.2158 -39.3635 -50.4570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.9397999999999 AuxInfo=1/0/N:17,16,11,9,14,15,13,7,6,10,12,8,4,3,2,1,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s5s8;s3s9;s12s13;s4s11;s10;s15s16;s9;s11;s14;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.657417 0.000000 6.422030 6.381903 0.000000 6.397433 6.421662 8.082384 0.000000 3.044171 5.390993 5.169532 8.534963 0.000000 2.829405 3.169604 4.109438 5.291695 3.762377 0.000000 3.181428 2.811822 5.290925 4.117556 5.025481 1.496529 0.000000 1.829329 3.508460 4.594486 6.249935 2.471685 1.411981 2.553829 0.000000 4.134602 4.038122 2.783912 5.795295 4.224978 1.419525 2.513488 2.428923 0.000000 3.525936 1.818953 6.257278 4.603827 5.706751 2.565058 1.417293 3.347308 3.562272 0.000000 4.049721 4.117423 5.798884 2.787074 5.939922 2.512675 1.420211 3.552629 3.201002 2.428416 0.000000 2.775529 4.547516 4.092047 7.464576 1.389794 2.477055 3.861445 1.418952 2.835894 4.672868 4.788009 0.000000 4.603386 4.943571 1.818878 7.067680 3.672663 2.440480 3.804235 2.775623 1.407883 4.802871 4.506007 2.418964 0.000000 4.102843 5.184173 2.778103 7.829757 2.395413 2.861806 4.357984 2.444886 2.466361 5.282220 5.184064 1.413771 1.402592 0.000000 4.960898 4.601759 7.070799 1.820057 7.204688 3.807785 2.448483 4.797534 4.506277 2.783791 1.406165 6.108034 5.858465 6.564971 0.000000 4.557873 2.771844 7.461143 4.101660 7.024136 3.859713 2.472168 4.662141 4.783842 1.408700 2.825664 6.030055 6.101404 6.653731 2.423831 0.000000 5.196193 4.096740 7.829625 2.791211 7.696688 4.357516 2.861561 5.272545 5.180854 2.439832 2.459843 6.655841 6.560924 7.217348 1.407769 1.412033 0.000000 5.007072 4.348205 2.917899 5.433990 5.317492 2.179034 2.712364 3.423093 1.092789 3.674858 3.122888 3.928576 2.181007 3.452707 4.263186 4.696747 4.951954 0.000000 4.358229 4.986885 5.430585 2.916999 5.845805 2.704534 2.176415 3.662160 3.114774 3.422861 1.093740 4.696836 4.256623 4.949799 2.176646 3.919366 3.448158 3.056301 0.000000 4.941249 6.129177 2.939274 8.853840 2.599169 3.953871 5.450136 3.430913 3.463873 6.351141 6.250126 2.166326 2.192586 1.092181 7.639259 7.731911 8.309429 4.365371 5.951342 0.000000 5.169527 2.881844 8.264735 4.968667 7.678348 4.736554 3.456451 5.429293 5.653210 2.173109 3.918977 6.763315 6.922846 7.426494 3.420604 1.093407 2.177704 5.568186 5.012704 8.480718 0.000000 6.145379 4.952839 8.851857 2.929454 8.748671 5.450637 3.954781 6.344206 6.245556 3.434662 3.449842 7.736145 7.634545 8.310040 2.181355 2.181323 1.093234 5.950342 4.349839 9.402050 2.517615 0.000000 2.441008 5.218965 6.006278 8.406171 0.994801 3.932871 4.983255 2.527569 4.687014 5.533663 5.896672 1.970749 4.387441 3.237606 7.057437 6.767723 7.457217 5.766153 5.900416 3.574923 7.367146 8.466650 0.000000 0.3794886 0.1965923 0.1652561 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 8515 NPrTT= 41412 LenC2= 7166 LenP2D= 22449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.80D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2374.97976741701 -2375.03614870989 -0.056381292883 -2375.25033635336 -0.214187643470 -2375.25004661195 0.000289741411 -2375.27301386001 -0.022967248061 -2375.27350714047 -0.000493280456 -2375.27364123172 -0.000134091250 -2375.27365258014 -0.000011348420 -2375.27390733716 -0.000254757026 -2375.27390707489 0.000000262278 -2375.27390761050 -0.000000535611 -2375.27390795151 -0.000000341012 -2375.27390797835 -0.000000026836 -2375.27390797949 -0.000000001143 -2375.27390797966 -0.000000000176 -2375.27390797970 -0.000000000036 -2375.27390797972 -0.000000000016 -2375.27390798 17 2.368843844212e+03 -8.839550324392e+03 2.485073626615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 402653184 MDV= 137868118 LenX= 137868118 LenY= 137821881 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.27430932e-01 -3.16133047e-01 1.04873627e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.019069520 -0.037096341 0.001325667 0.023591815 -0.001249822 0.032251663 0.020869825 0.037523347 -0.001307270 -0.025046711 0.001157627 -0.037092345 0.022797080 -0.003336084 -0.002637092 0.010732799 0.002021699 0.001068022 -0.004460538 -0.002702346 -0.001106261 0.003640720 0.027930768 -0.000124421 -0.000473220 0.014542416 -0.000310854 -0.020913145 0.000674493 -0.014618866 -0.004879786 0.000724349 -0.010922016 0.005128589 0.006278921 -0.000245470 -0.013256481 -0.031626003 0.000546956 0.013482626 0.006630323 -0.001251069 0.016247977 -0.000545768 0.023582814 -0.007916488 0.000167527 0.005285570 -0.011610033 -0.000020094 0.003484057 -0.003223280 0.001861483 0.000643435 0.003110685 -0.000126358 -0.002544476 0.003980551 -0.002442103 -0.000430805 -0.000594414 -0.000055328 0.004905918 -0.005135785 0.000058863 -0.000921002 -0.007003266 -0.020371569 0.000417845 0.037523347 0.013605340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2375.29589667990 -2375.29606020164 -0.000163521736 -2375.29605857727 0.000001624369 -2375.29606108876 -0.000002511499 -2375.29626455576 -0.000203466999 -2375.29626485390 -0.000000298138 -2375.29626450386 0.000000350041 -2375.29626496253 -0.000000458666 -2375.29626497470 -0.000000012177 -2375.29626497493 -0.000000000229 -2375.29626497508 -0.000000000143 -2375.29626497507 0.000000000002 -2375.29626498 12 2.367509232943e+03 -8.764087936717e+03 2.448175006161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 402653184 MDV= 137868118 LenX= 137868118 LenY= 137821881 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97501 1.00961 1.08969 0.93759 1.79871 1.78578 1.80268 0.22751 0.22857 0.22757 0.87249 0.70786 0.91968 0.87675 0.63758 0.96335 0.74384 1.22401 0.97486 1.00979 1.09096 0.92979 1.79755 1.80188 1.78792 0.22750 0.22765 0.22843 0.85938 0.90914 0.73512 0.84557 0.95525 0.67518 0.74384 1.22401 0.97469 1.01021 1.08989 0.93043 1.79882 1.78663 1.80199 0.22751 0.22850 0.22783 0.87447 0.71887 0.90862 0.87961 0.65208 0.96628 0.74384 1.22401 0.97469 1.01022 1.08980 0.92885 1.79670 1.80173 1.78901 0.22768 0.22785 0.22833 0.84739 0.90540 0.74890 0.83895 0.96116 0.69849 1.13230 0.85943 0.94994 0.89662 1.16982 0.98594 1.30130 0.39616 0.20378 0.51294 1.17433 0.81385 0.75218 0.41197 0.90093 0.90445 0.80052 -0.16675 -0.29291 0.22642 1.17433 0.81385 0.75099 0.42537 0.90086 0.80485 0.89912 -0.12788 0.22336 -0.28689 1.17439 0.81384 0.72767 0.78275 0.88719 0.78470 0.88734 0.13677 0.07837 0.27762 1.17433 0.81399 0.74762 0.55349 0.90095 0.92843 0.80079 0.04492 0.19956 0.22879 1.17448 0.81381 0.74094 0.73818 0.89640 0.83063 0.80840 0.07407 0.24697 0.00393 1.17437 0.81395 0.75238 0.54647 0.90295 0.78121 0.93439 -0.00792 0.22078 0.21210 1.17442 0.81397 0.77298 0.26928 0.88335 0.83621 0.82116 -0.12191 -0.06484 0.18049 1.17449 0.81397 0.74965 0.63723 0.91257 0.80273 0.82231 -0.03979 -0.05770 0.24378 1.17430 0.81407 0.74784 0.55887 0.95275 0.88140 0.80638 0.17414 0.01236 0.22624 1.17449 0.81398 0.74914 0.64408 0.89370 0.82606 0.81820 -0.01811 0.23775 -0.03369 1.17438 0.81407 0.75492 0.51537 0.89942 0.77524 0.94004 -0.03830 0.22235 0.13336 1.17439 0.81409 0.75464 0.53687 0.95340 0.77380 0.88696 0.15992 0.21377 -0.04969 0.50904 0.21184 0.50903 0.21135 0.50499 0.20635 0.50990 0.22579 0.51002 0.22459 0.47257 0.16467 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 Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H H -0.028284 -0.023827 -0.044287 -0.043006 -0.408231 0.475013 0.422036 -0.550629 -0.392875 -0.327799 -0.330688 0.434892 -0.059248 -0.348339 -0.105594 -0.190833 -0.218162 0.279124 0.279617 0.288659 0.264309 0.265388 0.362763 0.00000 -5.97735668e-01 -3.99799647e-01 1.99570289e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5193 -1.0162 0.5073 1.8969 -123.7337 -124.3007 -127.9445 -3.1165 -6.2004 -0.1486 1.5926 1.0256 -2.6182 -3.1165 -6.2004 -0.1486 -28.6822 -40.8726 2.7742 12.8621 -13.6776 37.1418 3.1205 -5.8025 3.4416 -1.0752 -5132.6608 -1689.6578 -1438.0100 -11.2868 -232.2637 -142.3948 244.9101 -100.5793 245.2317 -1228.7543 -1127.4397 -554.2277 81.5931 -17.1425 -21.0120 0 -2375.296265 7.424E-9 1.493E-5 1.1840937,0.7624886,-1.9465822,-2.3170691,-4.6098357,-0.1104873 C01 [X(C12H6Cl4O1)] -0.5977357 -0.3997996 0.1995703 @ 0.000011577 0.000038697 -0.000002963 -0.000007784 0.000004855 -0.000012832 -0.000008752 -0.000013027 0.000001259 0.000005906 -0.000003073 0.000004908 0.000004170 -0.000006991 0.000000173 -0.000009083 0.000043681 -0.000000526 0.000002279 -0.000002130 -0.000010288 0.000001619 -0.000069617 0.000008821 -0.000021765 -0.000035066 0.000007436 0.000012494 -0.000003476 0.000004812 0.000018716 -0.000007271 0.000017090 -0.000027682 0.000012780 0.000001911 0.000032312 0.000019780 -0.000004655 -0.000000812 -0.000000749 0.000002874 -0.000022289 0.000000153 -0.000006420 0.000009969 0.000000986 0.000005584 -0.000000032 0.000000543 -0.000012525 0.000001645 0.000003813 -0.000001953 -0.000001655 0.000000530 -0.000002369 -0.000000056 0.000001722 0.000000823 -0.000003782 0.000002111 -0.000003158 -0.000000276 0.000000435 -0.000000732 0.000003284 0.000011315 0.000002731 301.9397999999999 AuxInfo=1/0/N:17,16,11,9,14,15,13,7,6,10,12,8,4,3,2,1,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s5s8;s3s9;s12s13;s4s11;s10;s15s16;s9;s11;s14;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000119101 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H6Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.9397999999999 0 1 AuxInfo=1/0/N:17,16,11,9,14,15,13,7,6,10,12,8,4,3,2,1,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s5s8;s3s9;s12s13;s4s11;s10;s15s16;s9;s11;s14;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-746.inp" -scrdir="/scratch/" chk=000119101-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 000119101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000088 0.000032 0.027112 0.009083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.1073745002 214 480 214 77 77 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 23 23 23 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 0 301.9397999999999 AuxInfo=1/0/N:17,16,11,9,14,15,13,7,6,10,12,8,4,3,2,1,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s5s8;s3s9;s12s13;s4s11;s10;s15s16;s9;s11;s14;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.657417 0.000000 6.422030 6.381904 0.000000 6.397433 6.421662 8.082384 0.000000 3.044172 5.390993 5.169532 8.534964 0.000000 2.829405 3.169604 4.109439 5.291695 3.762378 0.000000 3.181427 2.811822 5.290926 4.117556 5.025481 1.496528 0.000000 1.829329 3.508460 4.594487 6.249935 2.471685 1.411982 2.553829 0.000000 4.134602 4.038122 2.783912 5.795296 4.224978 1.419525 2.513489 2.428924 0.000000 3.525936 1.818954 6.257279 4.603827 5.706752 2.565057 1.417292 3.347308 3.562272 0.000000 4.049721 4.117424 5.798884 2.787074 5.939923 2.512675 1.420211 3.552629 3.201003 2.428417 0.000000 2.775529 4.547517 4.092048 7.464577 1.389793 2.477056 3.861445 1.418952 2.835895 4.672869 4.788009 0.000000 4.603386 4.943572 1.818878 7.067681 3.672663 2.440481 3.804236 2.775624 1.407883 4.802871 4.506007 2.418965 0.000000 4.102843 5.184174 2.778103 7.829758 2.395412 2.861807 4.357985 2.444887 2.466361 5.282221 5.184064 1.413771 1.402592 0.000000 4.960898 4.601759 7.070799 1.820057 7.204689 3.807784 2.448483 4.797534 4.506277 2.783791 1.406165 6.108035 5.858465 6.564972 0.000000 4.557872 2.771844 7.461143 4.101660 7.024136 3.859712 2.472167 4.662141 4.783841 1.408699 2.825664 6.030055 6.101404 6.653731 2.423831 0.000000 5.196192 4.096741 7.829625 2.791210 7.696689 4.357516 2.861560 5.272545 5.180854 2.439832 2.459843 6.655842 6.560924 7.217348 1.407769 1.412033 0.000000 5.007072 4.348205 2.917899 5.433990 5.317492 2.179034 2.712365 3.423093 1.092789 3.674858 3.122887 3.928576 2.181007 3.452708 4.263185 4.696746 4.951954 0.000000 4.358229 4.986885 5.430586 2.916999 5.845805 2.704534 2.176415 3.662160 3.114775 3.422861 1.093740 4.696836 4.256624 4.949799 2.176646 3.919365 3.448158 3.056302 0.000000 4.941249 6.129177 2.939274 8.853840 2.599169 3.953872 5.450136 3.430913 3.463873 6.351142 6.250126 2.166325 2.192586 1.092181 7.639260 7.731911 8.309430 4.365372 5.951342 0.000000 5.169527 2.881844 8.264736 4.968668 7.678348 4.736553 3.456450 5.429293 5.653210 2.173109 3.918978 6.763316 6.922846 7.426495 3.420605 1.093407 2.177705 5.568186 5.012704 8.480718 0.000000 6.145379 4.952840 8.851858 2.929455 8.748672 5.450637 3.954781 6.344206 6.245557 3.434662 3.449842 7.736146 7.634545 8.310041 2.181356 2.181324 1.093234 5.950342 4.349840 9.402050 2.517616 0.000000 2.441008 5.218965 6.006278 8.406171 0.994802 3.932872 4.983255 2.527569 4.687014 5.533664 5.896672 1.970749 4.387442 3.237607 7.057438 6.767722 7.457217 5.766154 5.900416 3.574924 7.367146 8.466650 0.000000 C12H6Cl4O 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 0 301.9397999999999 AuxInfo=1/0/N:17,16,11,9,14,15,13,7,6,10,12,8,4,3,2,1,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s1s6;s6;s2s7;s7;s5s8;s3s9;s12s13;s4s11;s10;s15s16;s9;s11;s14;s16;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3794886 0.1965923 0.1652561 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= 8515 NPrTT= 41412 LenC2= 7166 LenP2D= 22449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.80D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2375.04238995343 -2375.07718463174 -0.034794678308 -2375.26920430044 -0.192019668705 -2375.27007948400 -0.000875183554 -2375.29549965255 -0.025420168558 -2375.29588067703 -0.000381024473 -2375.29604109347 -0.000160416447 -2375.29604801571 -0.000006922239 -2375.29605001376 -0.000001998043 -2375.29622021937 -0.000170205613 -2375.29622025215 -0.000000032777 -2375.29622019377 0.000000058375 -2375.29622051653 -0.000000322758 -2375.29622053291 -0.000000016380 -2375.29622053385 -0.000000000943 -2375.29622053400 -0.000000000149 -2375.29622053401 -0.000000000005 -2375.29622053396 0.000000000048 -2375.29622053 18 2.367509467653e+03 -8.764088442756e+03 2.448175380069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754491. IVT= 158896 IEndB= 158896 NGot= 402653184 MDV= 137867774 LenX= 137867774 LenY= 137821537 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= 23005 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269602816. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.47D-14 1.39D-09 XBig12= 4.25D+02 6.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.47D-14 1.39D-09 XBig12= 6.95D+01 1.41D+00. 69 vectors produced by pass 2 Test12= 1.47D-14 1.39D-09 XBig12= 7.76D-01 1.32D-01. 69 vectors produced by pass 3 Test12= 1.47D-14 1.39D-09 XBig12= 1.30D-03 3.19D-03. 65 vectors produced by pass 4 Test12= 1.47D-14 1.39D-09 XBig12= 3.96D-07 4.77D-05. 16 vectors produced by pass 5 Test12= 1.47D-14 1.39D-09 XBig12= 9.30D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.39D-09 XBig12= 2.08D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 360 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.229 -0.395 172.941 5.206 -1.614 117.147 394.685 -6.515 343.565 7.899 -3.693 214.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1376S 2017-08-22T18:24:09.000+02:00 -100.73654 -100.71926 -100.71872 -100.71611 -18.81767 -10.00666 -9.99079 -9.99063 -9.98861 -9.98786 -9.96292 -9.96223 -9.94585 -9.94563 -9.94554 -9.93864 -9.93820 -9.21530 -9.19823 -9.19771 -9.19510 -7.04088 -7.02763 -7.02689 -7.02414 -7.02360 -7.02103 -7.01026 -7.00975 -7.00968 -7.00930 -7.00707 -7.00666 -1.00171 -0.85013 -0.83450 -0.81304 -0.80725 -0.77348 -0.76310 -0.73946 -0.70094 -0.67919 -0.67158 -0.61056 -0.58768 -0.57768 -0.54771 -0.51244 -0.48838 -0.47479 -0.46214 -0.45622 -0.43913 -0.41811 -0.41129 -0.40659 -0.39960 -0.38292 -0.38033 -0.36515 -0.35854 -0.35396 -0.34164 -0.33307 -0.33130 -0.32635 -0.30389 -0.28817 -0.28487 -0.28344 -0.28186 -0.28128 -0.26283 -0.24083 -0.23179 -0.22327 -0.08395 -0.07210 -0.06277 -0.05662 -0.04993 -0.03062 -0.02684 -0.02549 0.03788 0.06184 0.07067 0.10577 0.11117 0.12752 0.13027 0.13392 0.14866 0.15268 0.16542 0.18058 0.18927 0.20026 0.21152 0.22790 0.24918 0.25345 0.26465 0.27078 0.28819 0.29305 0.30945 0.31603 0.32326 0.32683 0.33158 0.33786 0.34871 0.35601 0.35861 0.36415 0.36764 0.37004 0.37696 0.38127 0.38960 0.39033 0.40602 0.40827 0.42115 0.42934 0.45564 0.46058 0.47026 0.49525 0.50074 0.50912 0.52527 0.53135 0.53746 0.54114 0.56834 0.58289 0.59354 0.62801 0.62889 0.63908 0.65982 0.67129 0.67282 0.68055 0.69499 0.69867 0.70862 0.72507 0.73482 0.74404 0.75729 0.76026 0.80691 0.82688 0.83364 0.86030 0.86497 0.87665 0.89932 0.92571 0.94886 0.95271 0.98513 0.98980 1.01631 1.04158 1.05568 1.08095 1.12376 1.14122 1.16280 1.17945 1.22061 1.22868 1.29563 1.38131 1.40782 1.70684 5.84530 5.86085 5.86373 5.88135 5.88459 5.88861 5.89256 5.89660 5.89764 5.90101 5.90655 5.94918 8.77723 8.77925 8.82728 8.87952 22.19838 22.38941 22.48238 22.50488 22.54513 22.59076 22.63703 22.64035 22.64766 22.65599 22.75159 22.75803 41.49622 217.67987 217.68216 217.73161 217.79244 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 Cl Cl Cl Cl O C C C C C C C C C C C C H H H H H H -0.028304 -0.023806 -0.044298 -0.043024 -0.408249 0.474833 0.422063 -0.550537 -0.392915 -0.327895 -0.330635 0.434922 -0.059140 -0.348347 -0.105611 -0.190710 -0.218143 0.279137 0.279590 0.288676 0.264263 0.265372 0.362760 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 Cl Cl O C C C C C C C C C C C C -0.028304 -0.023806 -0.044298 -0.043024 -0.045489 0.474833 0.422063 -0.550537 -0.113779 -0.327895 -0.051045 0.434922 -0.059140 -0.059671 -0.105611 0.073553 0.047230 0.00000 -5.96968978e-01 -4.46946083e-01 -2.81882336e-02 2.23228572e+02 -3.94575408e-01 1.72941260e+02 5.20615049e+00 -1.61441021e+00 1.17147051e+02 -7.6391 -4.5086 -3.3244 0.0027 0.0033 0.0035 20.2561 51.0109 62.0651 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 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 20.2066 51.0002 62.0590 86.0628 94.6269 140.4712 178.1049 197.7566 208.2405 227.7040 270.9666 294.4464 306.2229 309.1644 311.8456 323.5651 397.8169 433.1417 455.1858 477.8709 504.7220 525.2503 548.0693 565.5190 605.2734 609.0520 637.3967 707.3399 713.9708 726.5273 815.5258 831.0157 859.7302 866.0123 892.7625 923.8522 950.0088 1010.1625 1024.1905 1081.9928 1093.6943 1122.2017 1143.2050 1170.1060 1245.4907 1251.0377 1305.8688 1353.4067 1368.9460 1385.3157 1406.8124 1436.5510 1470.6084 1558.1071 1579.4775 1593.1352 1602.4875 3165.5662 3169.3660 3176.8174 3184.1793 3190.6033 3494.6582 18.4770 10.3496 8.3827 15.0155 13.1085 26.0758 10.0201 7.2010 12.9440 4.5584 7.6554 10.1368 10.1255 7.1080 19.7843 12.4841 5.3848 3.9940 1.1058 4.7025 8.4453 5.8052 7.2506 5.1998 5.0965 5.0201 7.7760 5.5326 5.5006 4.2587 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