Gaussian 09 GINC-KIMIK2125 CBGUSER 000094917 EM64L-G09RevD.01 21-Jun-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 209.54289999999992 0 1 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20ClOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12873.inp" -scrdir="/scratch/" chk=000094917.chk nprocshared=8 mem=31GB #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 000094917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 (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 1 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 7 13 13 6 6 8 9 10 11 12 11 15 12 16 17 18 14 19 20 1.7715 1.3611 1.4097 1.2233 1.2548 1.2547 1.4201 1.3949 1.395 1.3948 1.3949 1.3949 1.0866 1.3949 1.0866 1.0871 1.087 1.506 1.0925 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 2 2 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 2 2 3 1 1 1 13 13 19 2 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 14 14 14 13 5 8 8 9 10 10 11 12 12 11 15 15 12 16 16 9 17 17 10 18 18 3 14 14 13 19 20 19 20 20 114.3376 122.0348 118.9827 118.9825 119.9838 120.0221 119.9941 120.0439 119.9482 120.0079 120.0108 120.3449 119.6442 119.9951 120.3494 119.6555 119.9902 122.0252 117.9845 120.0019 122.0418 117.9563 124.9001 108.9156 126.1843 110.0779 108.1159 108.2055 109.7996 109.7719 110.838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 4 4 5 5 2 2 10 10 2 2 9 9 6 6 12 12 6 6 11 11 7 7 15 15 7 7 16 16 2 2 2 3 3 3 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 9 10 3 14 11 12 11 12 11 15 11 15 12 16 12 16 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 18 1 19 20 1 19 20 89.99 -90.0187 -0.0065 -179.994 0.002 179.96 179.9696 -0.0724 179.9937 0.0267 0.0024 -179.9646 -179.9937 -0.0227 -0.0024 179.9685 179.9557 -0.0365 -0.0022 -179.9945 -179.9557 0.0383 0.0022 179.9963 -0.0001 179.9925 179.9672 -0.0403 0.0001 -179.9942 -179.9711 0.0346 178.9039 59.9929 -62.0922 -1.0834 -119.9944 117.9205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4406 LenP2D= 15038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.90D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00661 0.01426 0.01553 0.01740 0.01943 0.02156 0.02156 0.02156 0.02156 0.02157 0.02162 0.02198 0.02326 0.04238 0.07031 0.07207 0.08896 0.13096 0.15684 0.16000 0.16001 0.16048 0.16435 0.18029 0.22001 0.22057 0.23018 0.23143 0.24421 0.24971 0.25000 0.25000 0.25526 0.26332 0.29188 0.32727 0.34431 0.34538 0.35091 0.35157 0.35203 0.35204 0.38356 0.42368 0.42413 0.44207 0.45966 0.46469 0.46482 0.47213 0.48195 0.73371 0.81506 0.92964 RFO step: Lambda=-2.67453175D-07. 1 2 3 0.00117935 0.00000108 0.00000000 0.00000079 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.50132 2.70255 2.70039 2.33203 2.43864 2.43866 2.80689 2.66517 2.66515 2.66881 2.66880 2.66047 2.06668 2.66050 2.06669 2.06501 2.06499 2.87609 2.07920 2.07941 2.07076 2.16839 2.05742 2.05737 2.07539 2.07519 2.13114 2.07403 2.07387 2.13529 2.07824 2.09265 2.11229 2.07822 2.09263 2.11233 2.07173 2.08662 2.12483 2.07175 2.08662 2.12482 2.16693 1.85212 2.26414 1.95675 1.88242 1.88174 1.91813 1.91761 1.90606 1.59283 -1.60568 -0.00233 3.13877 -0.00049 3.14144 3.14137 0.00012 3.08001 -0.05796 -0.00275 -3.14072 -3.07992 0.05776 0.00285 3.14053 -3.13993 0.00265 0.00131 -3.13930 3.14003 -0.00254 -0.00120 3.13941 0.00065 3.14123 3.13858 -0.00402 -0.00085 -3.14144 -3.13848 0.00411 3.13000 1.03668 -1.06107 -0.01212 -2.10544 2.07999 0.00000 0.00008 -0.00002 0.00005 0.00019 0.00019 0.00011 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00002 0.00003 0.00011 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00004 0.00008 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00005 -0.00005 0.00001 -0.00001 0.00006 0.00006 -0.00006 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00017 0.00011 -0.00001 0.00001 0.00019 0.00019 0.00019 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00019 -0.00001 0.00000 0.00000 -0.00010 -0.00008 0.00018 -0.00010 -0.00010 0.00021 -0.00008 -0.00002 0.00010 -0.00008 -0.00002 0.00010 -0.00011 -0.00017 0.00028 -0.00011 -0.00017 0.00029 -0.00005 -0.00020 0.00025 -0.00009 0.00000 -0.00002 0.00009 0.00009 -0.00008 0.00018 0.00011 0.00013 -0.00026 0.00037 0.00036 -0.00037 -0.00038 -0.00018 -0.00028 -0.00010 -0.00020 0.00018 0.00028 0.00010 0.00020 0.00012 0.00008 0.00013 0.00009 -0.00013 -0.00008 -0.00014 -0.00009 -0.00001 0.00003 0.00009 0.00013 0.00002 -0.00003 -0.00008 -0.00013 0.00016 0.00017 0.00015 -0.00025 -0.00025 -0.00027 -0.00009 0.00014 0.00000 0.00008 0.00002 0.00001 0.00014 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00014 0.00007 0.00005 0.00013 -0.00007 0.00004 0.00003 0.00020 0.00000 -0.00020 0.00013 0.00012 -0.00025 0.00008 0.00014 -0.00022 0.00008 0.00010 -0.00018 0.00015 0.00017 -0.00032 0.00015 0.00018 -0.00032 -0.00004 0.00000 0.00004 0.00013 0.00013 0.00018 -0.00012 -0.00008 -0.00025 -0.00253 -0.00252 -0.00001 0.00006 0.00023 0.00024 -0.00023 -0.00022 0.00015 0.00008 0.00013 0.00005 -0.00014 -0.00011 -0.00011 -0.00008 -0.00004 -0.00002 -0.00006 -0.00003 0.00007 0.00002 0.00008 0.00004 -0.00005 -0.00007 0.00003 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00072 0.00054 0.00098 0.00079 0.00061 0.00104 0.00008 0.00025 -0.00001 0.00009 0.00021 0.00021 0.00033 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 0.00003 0.00013 0.00009 0.00008 0.00032 -0.00008 0.00004 0.00004 0.00010 -0.00009 -0.00002 0.00003 0.00002 -0.00005 0.00000 0.00012 -0.00012 0.00000 0.00009 -0.00009 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00004 -0.00009 -0.00020 0.00029 0.00005 0.00013 0.00016 -0.00003 0.00002 -0.00033 -0.00235 -0.00241 0.00012 -0.00020 0.00060 0.00061 -0.00060 -0.00059 -0.00002 -0.00020 0.00003 -0.00015 0.00004 0.00017 -0.00001 0.00012 0.00008 0.00006 0.00008 0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 -0.00004 0.00012 0.00014 0.00002 0.00001 -0.00011 -0.00012 0.00088 0.00071 0.00113 0.00053 0.00036 0.00078 3.50140 2.70280 2.70038 2.33212 2.43885 2.43887 2.80721 2.66519 2.66516 2.66883 2.66880 2.66047 2.06670 2.66051 2.06671 2.06503 2.06502 2.87623 2.07929 2.07949 2.07108 2.16831 2.05746 2.05741 2.07549 2.07510 2.13112 2.07405 2.07389 2.13524 2.07824 2.09278 2.11217 2.07822 2.09272 2.11225 2.07177 2.08662 2.12480 2.07178 2.08662 2.12478 2.16684 1.85192 2.26443 1.95680 1.88255 1.88190 1.91810 1.91763 1.90573 1.59048 -1.60809 -0.00220 3.13857 0.00011 -3.14114 3.14077 -0.00047 3.07999 -0.05816 -0.00271 -3.14087 -3.07988 0.05793 0.00284 3.14065 -3.13985 0.00271 0.00138 -3.13924 3.13997 -0.00259 -0.00126 3.13936 0.00059 3.14119 3.13870 -0.00388 -0.00083 -3.14143 -3.13859 0.00399 3.13089 1.03739 -1.05995 -0.01159 -2.10508 2.08077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000041 0.006371 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.297913e-07 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 1 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 7 13 13 6 6 8 9 10 11 12 11 15 12 16 17 18 14 19 20 1.8528 1.4301 1.429 1.2341 1.2905 1.2905 1.4853 1.4103 1.4103 1.4123 1.4123 1.4079 1.0936 1.4079 1.0936 1.0928 1.0927 1.522 1.1003 1.1004 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 4 4 5 2 2 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 2 2 3 1 1 1 13 13 19 2 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 14 14 14 13 5 8 8 9 10 10 11 12 12 11 15 15 12 16 16 9 17 17 10 18 18 3 14 14 13 19 20 19 20 20 118.6459 124.2397 117.8814 117.8789 118.911 118.8997 122.1053 118.833 118.8237 122.3432 119.0742 119.9002 121.0253 119.0731 119.8988 121.0277 118.7016 119.5544 121.7439 118.7024 119.5545 121.7431 124.1559 106.1185 129.7257 112.1136 107.8548 107.8158 109.9009 109.8709 109.2094 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 7 7 4 4 5 5 2 2 10 10 2 2 9 9 6 6 12 12 6 6 11 11 7 7 15 15 7 7 16 16 2 2 2 3 3 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 9 10 3 14 11 12 11 12 11 15 11 15 12 16 12 16 9 17 9 17 10 18 10 18 8 17 8 17 8 18 8 18 1 19 20 1 19 91.2626 -91.9988 -0.1335 179.8384 -0.0283 -180.0087 179.9874 0.007 176.4718 -3.321 -0.1574 -179.9501 -176.4662 3.3096 0.1633 179.9391 -179.9048 0.1516 0.0748 -179.8687 179.9107 -0.1454 -0.0689 179.875 0.0371 179.9794 179.8275 -0.2303 -0.0488 -179.9914 -179.8219 0.2354 179.336 59.3976 -60.7951 -0.6943 -120.6327 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.54289999999992 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20ClOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.949062 0.000000 2.916084 2.336044 0.000000 9.489085 6.276234 6.654925 0.000000 9.495963 6.275105 6.654572 2.195227 0.000000 8.848892 5.570957 5.999314 1.254798 1.254702 0.000000 5.018647 1.361124 2.681045 4.941833 4.940694 4.209833 0.000000 7.511830 4.150900 4.724089 2.306055 2.305971 1.420057 2.789776 0.000000 5.737195 2.386647 3.311769 4.122721 4.721404 3.714555 1.394894 2.415853 0.000000 5.751601 2.387216 3.312677 4.721615 4.120784 3.713914 1.395019 2.416037 2.416064 0.000000 6.966810 3.658605 4.304993 2.728615 3.570160 2.438340 2.416155 1.394836 1.394889 2.789952 0.000000 6.978624 3.658873 4.305604 3.569511 2.726627 2.437207 2.416071 1.394884 2.789682 1.394889 2.416064 0.000000 2.690420 1.409718 1.223297 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0.00001 0.00001 -0.00002 0.00140 0.00045 0.00407 0.00027 0.00010 0.00041 -0.00016 0.00034 0.00058 -0.00045 -0.00064 0.00202 -0.00055 -0.01118 -0.01101 -0.00017 -0.00146 -0.01799 0.00312 0.00138 -0.00322 -0.01295 -0.00836 -0.02215 0.01351 -0.02465 0.03981 -0.03274 -0.04284 -0.05346 -0.01654 -0.01438 0.00196 0.00707 0.03802 -0.06219 0.06085 -0.03556 0.00611 0.02809 -0.04767 0.06398 -0.01452 -0.03385 0.16433 0.00440 0.02695 0.00704 0.00064 -0.00375 0.23948 -0.09692 -0.02899 -0.09686 0.67113 -0.27559 -0.87887 -0.65341 -0.16330 0.13538 -0.63828 0.56347 -0.23288 -0.41023 -1.52579 0.27622 0.12140 0.11747 0.34633 0.34489 0.89005 0.11436 0.35647 0.07129 -0.99227 0.02359 -0.28615 -0.11017 -0.35735 0.08513 0.25041 0.00151 0.30072 0.12274 0.01146 0.21891 -0.04947 -0.03034 0.61786 -0.12284 -0.05435 0.47577 -0.24264 0.19990 0.09460 0.04525 -0.16697 0.13434 0.23742 0.17377 -0.38243 -0.06769 0.09340 0.18347 -0.17169 -0.12072 0.07137 0.10414 -0.21151 0.62380 -0.06408 0.06649 -0.26572 -0.00130 -0.93921 -1.17355 -0.00513 -0.64861 0.24381 0.25947 -0.50245 0.08447 -0.72137 0.63528 -2.01268 -1.34329 -0.01966 -0.31520 0.35525 0.07330 0.02575 0.07182 -0.00834 -0.19165 0.10246 -0.02679 -0.20336 0.04038 0.06834 -0.04687 -0.05237 -0.12242 -0.03756 0.00328 -0.13754 -0.00672 -0.01260 0.00688 0.00148 0.00011 -0.01585 0.00421 -0.00157 -0.00807 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22404 0.97391 1.01186 1.08892 0.91394 1.79436 1.80367 1.79023 0.22787 0.22727 0.22812 0.81842 0.93520 0.76735 0.77592 0.96132 0.66252 1.13227 0.85937 0.94360 0.89391 1.01710 1.29244 1.16102 0.15439 0.46963 0.34897 1.13255 0.85909 0.98382 0.84554 1.30183 0.99304 1.08207 0.38940 0.35246 0.21164 1.13268 0.85888 0.98590 0.92097 1.25544 1.00974 1.05442 0.38223 0.23508 0.36271 1.13268 0.85888 0.98589 0.92094 1.25441 1.01294 1.05237 0.38161 0.23676 0.36152 1.15952 0.83050 0.89817 0.58191 1.02597 0.96217 0.98492 0.18050 0.04828 0.29789 1.17436 0.81393 0.77890 0.28820 0.77663 0.97827 0.81616 -0.05647 -0.13760 0.17060 1.17428 0.81398 0.77066 0.30744 0.80549 0.96736 0.85465 -0.04709 -0.24355 0.19959 1.17434 0.81405 0.75381 0.53548 0.92238 0.93742 0.78068 0.05426 0.11804 0.22331 1.17434 0.81405 0.75380 0.53548 0.92223 0.93789 0.78029 0.05385 0.11966 0.22234 1.17436 0.81404 0.75721 0.54721 0.92313 0.95477 0.75083 0.10646 0.11818 0.19850 1.17436 0.81404 0.75722 0.54743 0.92338 0.95424 0.75111 0.10670 0.11714 0.19917 1.17462 0.81403 0.81034 0.19571 0.88822 0.73200 0.83131 0.02825 0.14481 0.08797 1.17421 0.81413 0.72582 0.82315 0.82984 1.00037 0.86385 0.10383 0.28034 0.11683 0.51389 0.22725 0.51390 0.22735 0.50939 0.19728 0.50940 0.19724 0.50552 0.19604 0.50546 0.19597 4.1061 -0.0779 -3.6414 5.4888 -110.5288 -78.8277 -91.0946 -0.1884 -6.0898 -0.1438 -17.0451 14.6560 2.3891 -0.1884 -6.0898 -0.1438 -14.7728 -0.9686 -13.8229 -26.1679 -1.6554 -61.1491 -47.9125 0.0708 -11.4520 -0.1793 -6038.6627 -364.5421 -312.7783 -6.6018 -149.7210 -3.5584 -0.9879 -97.0177 -0.3194 -976.4443 -931.3744 -122.8530 0.4507 -32.1008 -0.6475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.54289999999992 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20ClOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.048210 0.000000 3.104528 2.354797 0.000000 9.948606 6.391472 7.008325 0.000000 9.955539 6.391255 7.013988 2.281380 0.000000 9.298899 5.685348 6.350423 1.290472 1.290485 0.000000 5.258777 1.430128 2.817165 4.992385 4.992245 4.256793 0.000000 7.862768 4.200227 4.990112 2.379978 2.379958 1.485340 2.771455 0.000000 6.007170 2.446334 3.487519 4.178799 4.805452 3.781287 1.410345 2.426176 0.000000 6.019684 2.446187 3.499763 4.805479 4.178571 3.781221 1.410339 2.426191 2.468281 0.000000 7.311271 3.730596 4.559865 2.771583 3.650553 2.494801 2.429173 1.412276 1.407860 2.844272 0.000000 7.321629 3.730499 4.569327 3.650472 2.771336 2.494674 2.429166 1.412266 2.844252 1.407874 2.474490 0.000000 2.805779 1.428985 1.234059 7.221128 7.223529 6.536574 2.458999 5.080106 3.314871 3.320707 4.586657 4.590924 0.000000 1.852818 2.359229 2.498005 8.612768 8.613025 7.935885 3.717552 6.458046 4.558522 4.559309 5.912398 5.913029 1.521964 0.000000 5.776212 2.665037 3.602516 4.853946 5.784545 4.674260 2.173216 3.428706 1.093639 3.450902 2.182951 3.937624 3.353527 4.403354 0.000000 5.799123 2.664775 3.623434 5.784550 4.853680 4.674183 2.173201 3.428737 3.450898 1.093644 3.937649 2.182995 3.363705 4.404792 4.340130 0.000000 8.047277 4.630974 5.344589 2.425345 3.971565 2.690541 3.434064 2.170500 2.189751 3.936569 1.092754 3.452899 5.422956 6.709698 2.546478 5.030096 0.000000 8.063781 4.630828 5.358766 3.971366 2.424972 2.690336 3.434047 2.170487 3.936543 2.189749 3.452895 1.092748 5.429292 6.710675 5.030064 2.546518 4.335596 0.000000 2.427677 2.601479 3.190937 8.731108 8.959614 8.172147 3.968275 6.697646 4.563533 5.020224 5.968122 6.325064 2.160321 1.100267 4.186378 5.022113 6.655047 7.209561 0.000000 2.427207 2.612595 3.183855 8.966356 8.732377 8.176421 3.975492 6.702546 5.031116 4.564528 6.334050 5.969242 2.160020 1.100375 5.036645 4.182713 7.220180 6.653332 1.793909 0.000000 2.3847861 0.1989617 0.1944351 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4365 LenP2D= 14845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.65D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 148 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1122.81168977865 -1122.66918233106 0.142507447589 -1123.05386978010 -0.384687449040 -1123.00301734167 0.050852438432 -1123.12060578534 -0.117588443667 -1123.16595487859 -0.045349093257 -1123.16663217746 -0.000677298867 -1123.16681705292 -0.000184875462 -1123.16703098117 -0.000213928248 -1123.16704572289 -0.000014741723 -1123.16712301566 -0.000077292771 -1123.16712309367 -0.000000078001 -1123.16712320540 -0.000000111739 -1123.16712331815 -0.000000112748 -1123.16712334963 -0.000000031476 -1123.16712335114 -0.000000001511 -1123.16712335129 -0.000000000150 -1123.16712335145 -0.000000000157 -1123.16712335146 -0.000000000019 -1123.16712335 19 1.120009880128e+03 -4.481562637597e+03 1.320280903027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137830. IVT= 97630 IEndB= 97630 NGot= 4160749568 MDV= 4077698299 LenX= 4077698299 LenY= 4077672258 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61547293e+00 -3.06612140e-02 -1.43265617e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.027290077 0.000768942 0.025822190 0.037309358 -0.000231612 -0.010934642 -0.012873022 0.000166245 0.017088762 -0.017449308 0.048257446 0.003791329 -0.017653686 -0.048178816 0.004849363 -0.004431028 0.000202228 0.001212849 -0.039086012 -0.000001161 0.003611302 0.024536425 -0.000269982 -0.006010636 0.000512513 0.008572643 -0.001033030 0.000539208 -0.008472720 -0.000847333 0.001988893 0.017391953 -0.001480595 0.002101651 -0.017432735 -0.001133274 0.015758988 -0.000076068 -0.007281339 -0.011925976 -0.000280127 -0.016077743 0.003744820 0.003886290 -0.000744315 0.003718419 -0.003914911 -0.000655419 -0.006603632 0.000796841 0.001739891 -0.006651962 -0.000710441 0.001770433 -0.000482394 0.001804525 -0.006958241 -0.000343332 -0.002278539 -0.006729553 0.048257446 0.014497461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1123.18425454047 -1123.18428401919 -0.000029478728 -1123.18428411616 -0.000000096964 -1123.18428395032 0.000000165842 -1123.18428418119 -0.000000230876 -1123.18428427342 -0.000000092228 -1123.18428427480 -0.000000001378 -1123.18428427493 -0.000000000137 -1123.18428427498 -0.000000000045 -1123.18428427500 -0.000000000022 -1123.18428428 10 1.119014532777e+03 -4.432766390938e+03 1.296596712601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137830. IVT= 97630 IEndB= 97630 NGot= 4160749568 MDV= 4077698299 LenX= 4077698299 LenY= 4077672258 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716070 -18.850503 -18.811665 -18.811655 -18.807583 -14.222768 -10.076525 -10.015495 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0.01601 0.00361 -0.00839 0.02504 0.00865 0.02045 0.00466 0.00042 0.00718 0.00092 -0.00054 0.00126 0.00051 -0.00017 0.00123 -0.00358 0.00022 0.00499 0.00002 -0.00001 0.00000 0.00002 0.00014 -0.00002 0.00144 0.00042 0.00413 0.00024 0.00020 0.00033 -0.00021 0.00033 0.00064 -0.00048 0.00036 0.00181 -0.00045 -0.01324 -0.00789 -0.00022 -0.00241 -0.01664 0.00327 -0.00141 -0.00474 -0.01114 -0.00676 -0.02186 0.01781 -0.01491 -0.05421 -0.04416 -0.00385 -0.06846 -0.00827 -0.02122 -0.00118 0.00681 0.02345 -0.06467 0.06944 -0.04065 0.02460 0.00678 -0.04374 0.01011 0.01973 0.05593 0.15154 0.00250 0.00173 0.03448 0.00085 -0.00294 0.22363 -0.13547 -0.02965 -0.06542 0.03721 0.44915 -0.25826 -1.10174 0.30039 -0.34223 0.16134 -0.78959 -0.15296 -0.54542 0.19850 -1.53617 0.07779 0.21939 0.04082 0.36064 -0.17428 0.73840 0.32190 0.43544 -0.87907 -0.07921 0.17886 -0.24298 -0.14694 -0.25244 -0.10926 -0.16658 0.28056 0.14862 0.13674 0.02196 -0.00908 -0.01342 0.53941 0.03473 0.43022 -0.21376 -0.23447 -0.26092 0.08439 0.01049 -0.13879 0.06237 0.06405 0.09941 -0.51792 -0.02424 0.03916 0.04591 0.10731 -0.07328 0.07787 0.16521 -0.20884 0.61419 -0.04235 0.09287 -0.11813 -0.01595 -1.23612 -0.76726 0.00719 0.08044 -0.49169 -0.54888 0.42965 0.25560 -0.86632 -0.23653 -1.99809 -1.31419 0.00539 -0.17026 0.26358 0.10517 0.03111 0.08430 -0.00370 -0.22921 0.11274 -0.01985 -0.17748 0.01472 0.07612 -0.04997 -0.04406 -0.12659 -0.02734 -0.00671 -0.14430 -0.00698 0.01569 -0.00669 0.00133 -0.00051 -0.01751 0.00801 -0.00098 -0.00875 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22402 0.97422 1.01193 1.08997 0.92057 1.79013 1.80365 1.79327 0.22856 0.22751 0.22818 0.76017 0.93212 0.80184 0.72815 0.97545 0.76030 1.13236 0.85932 0.94495 0.91139 0.98417 1.28406 1.16252 0.18270 0.48254 0.37186 1.13258 0.85907 0.98569 0.84856 1.29799 0.99601 1.07170 0.40115 0.35498 0.20872 1.13277 0.85882 0.99211 0.93039 1.26471 0.97468 1.04511 0.39526 0.23772 0.37011 1.13277 0.85882 0.99210 0.93039 1.26327 0.97759 1.04365 0.39450 0.23932 0.36932 1.15967 0.83047 0.89536 0.64492 1.00368 0.94225 0.96229 0.18265 0.04561 0.30801 1.17448 0.81398 0.77762 0.33340 0.74272 0.96435 0.81057 -0.06033 -0.15562 0.18111 1.17440 0.81402 0.76946 0.36432 0.77401 0.95611 0.84211 -0.06123 -0.23959 0.21446 1.17437 0.81408 0.75409 0.55131 0.91815 0.93172 0.77230 0.05617 0.10977 0.22909 1.17437 0.81409 0.75407 0.55135 0.91794 0.93214 0.77209 0.05622 0.11115 0.22844 1.17439 0.81407 0.75742 0.55861 0.92208 0.94597 0.74344 0.09809 0.11072 0.20655 1.17439 0.81407 0.75742 0.55849 0.92232 0.94546 0.74371 0.09825 0.11001 0.20697 1.17469 0.81405 0.81190 0.21934 0.86390 0.72270 0.83548 0.03398 0.15321 0.07513 1.17433 0.81413 0.72511 0.83053 0.78352 0.99437 0.85846 0.09093 0.25739 0.14815 0.50940 0.23010 0.50940 0.23013 0.50522 0.20238 0.50523 0.20237 0.50204 0.20016 0.50200 0.20017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O O N C C C C C C C C H H H H H H 0.006122 -0.315858 -0.156446 -0.201664 -0.201717 0.025096 0.417717 0.391938 -0.311026 -0.311863 -0.331326 -0.331098 0.295631 -0.676910 0.260501 0.260473 0.292401 0.292407 0.297798 0.297823 0.00000 1.34264741e+00 -3.34092241e-02 -1.35022388e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4127 -0.0849 -3.4319 4.8406 -113.9116 -78.8307 -91.3015 -0.2264 -7.8494 -0.1684 -19.2303 15.8506 3.3797 -0.2264 -7.8494 -0.1684 -39.8973 -0.8589 -11.9524 -30.4796 -1.5795 -55.8679 -51.9996 -0.0326 -8.8200 -0.2609 -6677.6590 -378.8617 -274.8468 -6.6197 -181.8706 -3.5435 -0.6954 -112.9361 -0.3207 -1061.2405 -998.2797 -118.5788 0.4577 -36.6230 -0.9174 0 -1123.1842843 6.049E-9 5.567E-5 -14.2972702,11.7845184,2.5127518,-0.1683545,-5.8358165,-0.1252064 C01 [X(C8H6Cl1N1O4)] 1.3426474 -0.0334092 -1.3502239 @ -0.000004303 -0.000003072 0.000009379 0.000069999 -0.000097212 0.000066573 -0.000064746 -0.000010981 0.000041255 -0.000114096 0.000159256 -0.000045960 -0.000114327 -0.000157173 -0.000042058 0.000127125 0.000001351 0.000126658 -0.000098734 0.000032758 -0.000019832 0.000102266 -0.000003032 -0.000062536 0.000008025 -0.000019167 0.000004410 0.000013114 0.000015044 -0.000038012 0.000014085 -0.000009858 -0.000003392 0.000007659 0.000015078 -0.000002258 0.000053644 0.000093484 -0.000026422 0.000038724 -0.000022891 0.000046657 -0.000011507 0.000007151 0.000014046 -0.000008051 -0.000004034 0.000013317 -0.000006536 0.000002412 -0.000003153 -0.000007409 -0.000001758 -0.000002215 -0.000003964 0.000000316 -0.000032266 -0.000000966 0.000002330 -0.000044191 209.54289999999992 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20ClOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000094917 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H6ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.54289999999992 0 1 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20ClOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5340.inp" -scrdir="/scratch/" chk=000094917-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 000094917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 (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| 0.000157 0.000054 0.052545 0.015437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.947156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.9708816966 160 372 160 55 55 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.54289999999992 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20ClOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.048210 0.000000 3.104528 2.354797 0.000000 9.948607 6.391472 7.008325 0.000000 9.955539 6.391255 7.013987 2.281380 0.000000 9.298900 5.685348 6.350423 1.290472 1.290485 0.000000 5.258776 1.430127 2.817165 4.992386 4.992245 4.256794 0.000000 7.862767 4.200227 4.990111 2.379979 2.379958 1.485341 2.771455 0.000000 6.007169 2.446334 3.487518 4.178800 4.805452 3.781287 1.410345 2.426176 0.000000 6.019683 2.446186 3.499763 4.805479 4.178572 3.781222 1.410338 2.426191 2.468280 0.000000 7.311271 3.730596 4.559865 2.771583 3.650552 2.494801 2.429173 1.412275 1.407860 2.844272 0.000000 7.321629 3.730499 4.569326 3.650472 2.771337 2.494674 2.429166 1.412266 2.844251 1.407874 2.474489 0.000000 2.805779 1.428985 1.234060 7.221128 7.223528 6.536574 2.458999 5.080106 3.314871 3.320706 4.586657 4.590923 0.000000 1.852818 2.359229 2.498005 8.612769 8.613025 7.935885 3.717551 6.458046 4.558522 4.559308 5.912399 5.913029 1.521964 0.000000 5.776212 2.665037 3.602516 4.853946 5.784544 4.674260 2.173216 3.428706 1.093638 3.450901 2.182952 3.937623 3.353527 4.403354 0.000000 5.799122 2.664775 3.623434 5.784551 4.853681 4.674184 2.173201 3.428737 3.450898 1.093645 3.937649 2.182995 3.363705 4.404792 4.340130 0.000000 8.047276 4.630974 5.344588 2.425345 3.971565 2.690542 3.434064 2.170500 2.189750 3.936569 1.092754 3.452898 5.422955 6.709698 2.546478 5.030096 0.000000 8.063781 4.630828 5.358766 3.971366 2.424972 2.690336 3.434047 2.170487 3.936543 2.189749 3.452894 1.092748 5.429291 6.710675 5.030064 2.546518 4.335596 0.000000 2.427677 2.601479 3.190937 8.731108 8.959614 8.172147 3.968274 6.697645 4.563532 5.020223 5.968121 6.325063 2.160321 1.100267 4.186377 5.022113 6.655046 7.209560 0.000000 2.427207 2.612596 3.183856 8.966356 8.732378 8.176421 3.975492 6.702546 5.031116 4.564528 6.334051 5.969242 2.160020 1.100375 5.036645 4.182713 7.220180 6.653332 1.793909 0.000000 C8H6ClNO4 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 0 209.54289999999992 AuxInfo=1/0/N:11,12,9,10,14,8,7,13,1,6,3,4,5,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:20ClOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s2;s6;s7;s7;s8s9;s8s10;s2s3;s1s13;s9;s10;s11;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 2.3847866 0.1989617 0.1944351 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= 5050 NPrTT= 25962 LenC2= 4365 LenP2D= 14845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.65D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 148 148 149 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1122.81646957538 -1122.60919908503 0.207270490351 -1123.05745059015 -0.448251505120 -1122.96720014678 0.090250443377 -1123.14769100921 -0.180490862436 -1123.18242231767 -0.034731308461 -1123.18393253459 -0.001510216915 -1123.18423577473 -0.000303240146 -1123.18427795845 -0.000042183713 -1123.18431262882 -0.000034670374 -1123.18426577133 0.000046857495 -1123.18426489366 0.000000877661 -1123.18426612561 -0.000001231944 -1123.18426594599 0.000000179617 -1123.18426616623 -0.000000220237 -1123.18426623502 -0.000000068788 -1123.18426623661 -0.000000001593 -1123.18426623675 -0.000000000140 -1123.18426623679 -0.000000000041 -1123.18426623677 0.000000000025 -1123.18426624 20 1.119014620566e+03 -4.432766647686e+03 1.296596879187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 939524096 MDV= 856472887 LenX= 856472887 LenY= 856446846 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046391. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.17D-15 1.59D-09 XBig12= 3.91D+02 1.32D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.17D-15 1.59D-09 XBig12= 5.65D+02 6.13D+00. 60 vectors produced by pass 2 Test12= 9.17D-15 1.59D-09 XBig12= 1.08D+00 1.51D-01. 60 vectors produced by pass 3 Test12= 9.17D-15 1.59D-09 XBig12= 1.17D-03 4.92D-03. 56 vectors produced by pass 4 Test12= 9.17D-15 1.59D-09 XBig12= 3.20D-07 9.51D-05. 13 vectors produced by pass 5 Test12= 9.17D-15 1.59D-09 XBig12= 3.84D-11 8.33D-07. 3 vectors produced by pass 6 Test12= 9.17D-15 1.59D-09 XBig12= 8.57D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 312 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.085 0.004 104.554 6.157 0.181 67.847 309.253 0.073 274.581 22.043 0.869 135.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT727.200S 2017-06-21T02:11:41.000+02:00 -100.71607 -18.85050 -18.81166 -18.81165 -18.80760 -14.22276 -10.07653 -10.01549 -9.99700 -9.99302 -9.95895 -9.95893 -9.95656 -9.95653 -9.19461 -7.02132 -7.00616 -7.00604 -1.12144 -1.05400 -0.98552 -0.96627 -0.83755 -0.80657 -0.76163 -0.73070 -0.70235 -0.65100 -0.60615 -0.58402 -0.54917 -0.50754 -0.49081 -0.48375 -0.48028 -0.46445 -0.45367 -0.44185 -0.44123 -0.42654 -0.41634 -0.39793 -0.38954 -0.38192 -0.35911 -0.35598 -0.30503 -0.28219 -0.28044 -0.27978 -0.27603 -0.27367 -0.26783 -0.26510 -0.24948 -0.15021 -0.08890 -0.08381 -0.06650 -0.05313 0.03793 0.04654 0.05853 0.07088 0.09145 0.11071 0.11148 0.12392 0.13161 0.13800 0.14621 0.15218 0.17557 0.19264 0.19404 0.20550 0.23104 0.23322 0.24796 0.25767 0.26779 0.29255 0.29433 0.30520 0.30874 0.31295 0.31553 0.33653 0.33789 0.34557 0.36756 0.37182 0.39070 0.39502 0.40888 0.44639 0.44758 0.44907 0.46683 0.48663 0.51759 0.52650 0.55201 0.57497 0.58605 0.59856 0.60997 0.61643 0.62429 0.64236 0.64437 0.66621 0.67344 0.67848 0.71372 0.71936 0.72752 0.79651 0.81136 0.81454 0.84135 0.85409 0.86892 0.88062 0.89381 0.91095 0.93587 0.96724 0.99915 1.01093 1.05257 1.07656 1.16023 1.19478 1.23118 1.29825 1.35291 1.42046 1.52914 1.61684 1.71338 1.73392 5.87551 5.88484 5.89499 8.64166 22.22720 22.32190 22.46738 22.52793 22.53812 22.57539 22.65144 22.72278 31.33046 41.43507 41.48157 41.50524 41.54387 217.51562 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 Cl O O O O N C C C C C C C C H H H H H H 0.006122 -0.315877 -0.156435 -0.201673 -0.201725 0.025082 0.417915 0.391983 -0.311095 -0.311914 -0.331351 -0.331118 0.295585 -0.676902 0.260500 0.260472 0.292401 0.292406 0.297799 0.297825 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 Cl O O O O N C C C C C C C C 0.006122 -0.315877 -0.156435 -0.201673 -0.201725 0.025082 0.417915 0.391983 -0.050595 -0.051442 -0.038950 -0.038711 0.295585 -0.081278 0.00000 -1.29674334e+00 3.63566934e-02 -1.39438777e+00 1.85085030e+02 4.42821328e-03 1.04554428e+02 6.15699107e+00 1.81302801e-01 6.78471244e+01 -46.3436 -13.4780 -4.5431 -3.9114 0.0022 0.0027 0.0028 20.0884 41.5785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -46.2777 19.9780 41.5674 55.9984 64.0986 125.3546 200.9874 216.1625 233.0096 308.1787 382.8331 391.8264 412.5125 481.9302 505.7392 527.3081 597.3568 623.2216 636.6025 667.1794 724.2055 731.6346 772.7906 802.1463 833.7716 860.8786 886.3874 911.6845 981.5784 988.1121 1000.4275 1053.0651 1090.6035 1101.7856 1153.4183 1155.4307 1182.1346 1220.8256 1282.7266 1283.3452 1367.1050 1402.9987 1417.5931 1421.3379 1469.0293 1599.5016 1605.6544 1710.6095 3060.1175 3133.9945 3169.3818 3169.7326 3189.3590 3192.1078 7.0888 6.1995 13.3159 3.4880 8.8215 9.9490 9.7998 9.0107 13.9109 7.5281 6.0697 10.5677 2.9265 3.7765 5.9949 3.3816 9.3678 7.1852 6.6853 4.1549 8.3878 5.3142 6.2482 7.0857 1.2414 2.4340 3.6354 1.7816 1.3495 1.3643 2.9781 4.6398 3.2895 1.2559 1.1092 1.5899 2.3812 8.4369 1.3700 1.2618 7.7540 9.0165 4.5100 1.0848 2.4294 6.5010 8.4278 11.3797 1.0573 1.1070 1.0902 1.0900 1.0962 1.0974 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