Gaussian 09 GINC-KIMIK2062 CBGUSER 000097464 EM64L-G09RevD.01 27-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 179.54009999999994 0 1 AuxInfo=1/0/N:9,10,7,8,11,6,12,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19ClO1ONNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s6;s6;s7;s8;s1s9s10;s2s4s5;s7;s8;s4;s9;s10;s5;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17325.inp" -scrdir="/scratch/" chk=000097464.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 000097464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 5 19 6 12 15 12 18 7 8 9 13 10 14 11 16 11 17 1.721 1.229 1.4018 0.9723 1.3951 1.408 1.0172 1.3856 1.013 1.3948 1.395 1.3948 1.087 1.395 1.0809 1.3949 1.0871 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 12 3 3 12 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 2 2 4 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 12 15 15 12 18 18 7 8 8 9 13 13 10 14 14 11 16 16 11 17 17 9 10 10 4 5 5 100.1564 128.5763 115.7484 115.6752 115.788 117.3081 125.6754 119.9961 119.9996 120.0043 119.9934 120.7781 119.2285 120.0005 124.3171 115.6824 120.0114 119.1956 120.793 119.9924 119.2701 120.7375 120.0037 119.9983 119.998 125.974 122.9741 111.0496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 15 15 6 6 15 15 3 3 18 18 4 4 8 8 4 4 7 7 6 6 13 13 6 6 14 14 7 7 16 16 8 8 17 17 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 6 6 6 6 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 18 7 8 7 8 2 5 2 5 2 4 2 4 9 13 9 13 10 14 10 14 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 9 -95.7198 96.2106 179.9989 0.0226 -0.0665 179.9572 -0.5421 179.9932 179.5233 0.0585 -0.0089 179.4748 166.9225 -13.5938 -179.9715 0.019 0.0047 179.9953 179.9715 -0.0659 -0.0047 179.9578 -0.0048 179.9898 -179.9955 -0.0009 0.0047 179.9893 -179.9609 0.0236 179.9889 0.0048 -0.0056 -179.9897 -179.9889 -0.0048 0.0268 -179.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20775 LenC2= 3676 LenP2D= 12724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.83D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00521 0.00745 0.01306 0.01699 0.02037 0.02121 0.02154 0.02155 0.02156 0.02156 0.02157 0.02158 0.02168 0.02812 0.05778 0.14237 0.15377 0.15953 0.16000 0.16001 0.16056 0.19277 0.20695 0.22092 0.23139 0.23511 0.24444 0.25007 0.26491 0.27793 0.29812 0.35142 0.35157 0.35182 0.35650 0.38115 0.42122 0.42363 0.43393 0.44770 0.44861 0.45723 0.46434 0.46481 0.46531 0.48327 0.50325 0.52286 0.59506 0.89829 RFO step: Lambda=-9.34743307D-08. 1 2 3 0.00185513 0.00000264 0.00000000 0.00000261 0.00000203 0.00000203 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.44696 2.41267 2.74370 1.91431 2.69020 2.63149 1.93232 2.65087 1.93316 2.68565 2.68460 2.66315 2.07377 2.66620 2.06266 2.66102 2.06657 2.65954 2.06701 1.76930 2.22268 2.01871 2.04012 1.99713 1.90723 2.16530 2.04775 2.14733 2.08810 2.10585 2.09901 2.07832 2.08788 2.08904 2.10623 2.07471 2.10266 2.10581 2.09193 2.09215 2.09910 2.08066 2.08464 2.11789 2.20956 2.07418 1.99810 -0.11012 -2.62600 -3.12734 0.01414 0.07888 -3.06283 -0.11149 3.08708 2.96479 -0.11982 0.12455 -3.06926 2.53551 -0.65830 3.13975 -0.00029 -0.00174 3.14141 -3.13630 0.01384 0.00518 -3.12787 -0.00242 3.14079 3.13764 -0.00234 -0.00445 -3.14159 3.12851 -0.00863 -3.13962 0.00319 0.00035 -3.14002 -3.14012 0.00025 -0.00300 3.13737 0.00010 0.00001 0.00001 -0.00010 -0.00001 0.00001 0.00001 0.00005 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00005 -0.00007 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 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 0.00025 0.00010 -0.00032 -0.00018 0.00001 -0.00008 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00005 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 0.00008 -0.00008 -0.00004 -0.00002 0.00025 -0.00039 0.00000 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00004 -0.00003 -0.00008 0.00008 0.00000 -0.00009 0.00008 0.00001 -0.00007 -0.00006 0.00014 -0.00008 0.00010 -0.00002 0.00035 0.00075 -0.00219 -0.00242 -0.00152 -0.00175 -0.00005 -0.00002 -0.00073 -0.00071 -0.00026 -0.00029 -0.00044 -0.00047 -0.00041 -0.00049 -0.00018 -0.00026 0.00036 0.00070 0.00012 0.00047 0.00009 0.00000 0.00017 0.00008 0.00002 0.00007 -0.00032 -0.00028 0.00000 0.00006 0.00009 0.00015 -0.00006 -0.00012 -0.00010 -0.00016 0.00008 -0.00010 0.00028 -0.00002 -0.00001 0.00006 0.00001 0.00025 0.00006 -0.00005 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00025 -0.00005 0.00013 -0.00012 -0.00003 -0.00021 -0.00035 0.00012 -0.00016 0.00005 -0.00004 0.00006 -0.00001 0.00002 0.00019 -0.00020 0.00002 -0.00004 0.00003 -0.00006 -0.00001 0.00007 -0.00003 0.00000 0.00003 0.00015 -0.00006 -0.00010 -0.00005 0.00082 -0.00116 -0.00124 -0.00030 -0.00038 0.00063 0.00081 -0.00023 -0.00004 -0.00001 -0.00017 -0.00095 -0.00111 -0.00008 -0.00011 0.00000 -0.00003 0.00001 0.00011 -0.00007 0.00003 0.00004 0.00001 0.00007 0.00004 0.00011 0.00000 0.00001 -0.00010 0.00002 -0.00001 0.00006 0.00003 -0.00010 -0.00007 0.00001 0.00004 0.00033 0.00000 -0.00004 -0.00020 0.00000 -0.00002 0.00003 0.00026 0.00007 -0.00007 -0.00005 0.00003 -0.00001 0.00007 0.00000 -0.00005 -0.00002 -0.00002 -0.00002 0.00021 0.00004 0.00004 -0.00016 -0.00006 0.00003 -0.00075 0.00011 -0.00021 0.00009 -0.00005 0.00002 0.00004 0.00001 0.00022 -0.00023 -0.00006 0.00003 0.00003 -0.00015 0.00007 0.00008 -0.00010 -0.00006 0.00016 0.00007 0.00004 -0.00012 0.00030 0.00157 -0.00335 -0.00366 -0.00182 -0.00213 0.00058 0.00079 -0.00096 -0.00075 -0.00028 -0.00047 -0.00139 -0.00157 -0.00049 -0.00060 -0.00018 -0.00030 0.00037 0.00082 0.00005 0.00050 0.00014 0.00000 0.00024 0.00011 0.00013 0.00007 -0.00032 -0.00038 0.00002 0.00005 0.00015 0.00018 -0.00016 -0.00019 -0.00009 -0.00012 3.44729 2.41267 2.74367 1.91410 2.69020 2.63148 1.93234 2.65113 1.93323 2.68558 2.68455 2.66318 2.07377 2.66627 2.06266 2.66098 2.06656 2.65953 2.06698 1.76951 2.22272 2.01875 2.03996 1.99708 1.90726 2.16455 2.04787 2.14713 2.08819 2.10580 2.09902 2.07836 2.08789 2.08926 2.10600 2.07465 2.10270 2.10584 2.09178 2.09222 2.09917 2.08056 2.08458 2.11805 2.20963 2.07421 1.99798 -0.10982 -2.62443 -3.13069 0.01048 0.07706 -3.06496 -0.11091 3.08787 2.96383 -0.12057 0.12428 -3.06972 2.53413 -0.65987 3.13926 -0.00089 -0.00192 3.14111 -3.13593 0.01466 0.00523 -3.12737 -0.00228 3.14079 3.13789 -0.00223 -0.00432 -3.14152 3.12819 -0.00901 -3.13960 0.00324 0.00051 -3.13984 -3.14028 0.00006 -0.00309 3.13725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000024 0.007090 0.001855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.568640e-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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 5 19 6 12 15 12 18 7 8 9 13 10 14 11 16 11 17 1.8241 1.2767 1.4519 1.013 1.4236 1.3925 1.0225 1.4028 1.023 1.4212 1.4206 1.4093 1.0974 1.4109 1.0915 1.4082 1.0936 1.4074 1.0938 -DE/DX = 0.0001|-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 = 0.0001|-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 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 5 6 6 12 3 3 12 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 2 2 4 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 12 15 15 12 18 18 7 8 8 9 13 13 10 14 14 11 16 16 11 17 17 9 10 10 4 5 5 101.3735 127.3502 115.6634 116.8902 114.4272 109.2762 124.0627 117.3277 123.0331 119.6392 120.6566 120.2641 119.0792 119.6266 119.6933 120.6783 118.8723 120.4738 120.6539 119.8586 119.8716 120.2693 119.2129 119.4411 121.346 126.5983 118.8416 114.4825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 12 12 15 15 6 6 15 15 3 3 18 18 4 4 8 8 4 4 7 7 6 6 13 13 6 6 14 14 7 7 16 16 8 8 17 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 6 6 6 6 12 12 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 12 18 7 8 7 8 2 5 2 5 2 4 2 4 9 13 9 13 10 14 10 14 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 -6.3093 -150.4585 -179.1833 0.8103 4.5193 -175.4871 -6.388 176.8768 169.87 -6.8653 7.1364 -175.8555 145.2742 -37.7177 179.8943 -0.0166 -0.0996 179.9895 -179.6968 0.7928 0.2967 -179.2136 -0.1384 179.9539 179.7736 -0.1341 -0.2551 -179.9998 179.2503 -0.4943 -179.8872 0.1827 0.0203 -179.9098 -179.9157 0.0143 -0.1721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.54009999999994 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74381 1.22406 0.97421 1.01009 1.08593 0.92264 1.78420 1.80251 1.80245 0.22819 0.22699 0.22765 0.69468 0.92450 0.91647 0.54529 0.93222 0.96805 1.13246 0.85924 0.97287 0.83580 1.30755 1.03703 1.06435 0.43443 0.20241 0.38898 1.13251 0.85919 0.96985 0.92828 1.03677 1.23954 1.11545 0.31635 0.42181 0.31189 1.15905 0.83121 0.81751 0.73397 0.96891 0.97535 1.20561 0.14445 0.15220 0.49959 1.15912 0.83122 0.82679 0.69809 0.86244 0.94522 1.28092 0.11895 0.16909 0.51057 1.17433 0.81408 0.76965 0.24524 0.82770 0.96217 0.81837 -0.08914 -0.21382 0.19101 1.17428 0.81412 0.74708 0.52292 0.92046 0.92671 0.80957 0.10514 0.15623 0.26283 1.17429 0.81408 0.75227 0.53267 0.94455 0.93668 0.77365 0.05426 0.11544 0.23114 1.17435 0.81409 0.75352 0.49452 0.93264 0.92316 0.77673 0.05469 0.02516 0.22597 1.17436 0.81403 0.75311 0.52000 0.92165 0.94205 0.76556 -0.03439 0.11820 0.23056 1.17433 0.81401 0.75124 0.60872 0.80218 0.95566 0.85405 -0.05605 0.02752 0.25647 1.17440 0.81443 0.79404 0.08764 0.85466 0.87511 0.79898 0.09424 0.05745 0.14657 0.51923 0.25327 0.50939 0.17724 0.50365 0.21568 0.51605 0.23233 0.51599 0.22981 0.49592 0.19612 0.49605 0.13479 -2.4847 -5.1000 1.4885 5.8651 -78.4275 -68.1981 -77.7797 11.0559 -8.1615 1.0806 -3.6257 6.6037 -2.9780 11.0559 -8.1615 1.0806 -152.9419 -24.8958 0.4780 -24.8566 -46.1670 42.0943 -43.0599 0.0193 -1.2924 -4.6758 -3965.4462 -407.4585 -81.4277 9.4882 -211.8974 -18.0768 0.7427 -2.9506 -0.1426 -692.1635 -647.4310 -98.4568 19.4789 4.5632 -22.3015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.54009999999994 AuxInfo=1/0/N:9,10,7,8,11,6,12,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19ClO1ONNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s6;s6;s7;s8;s1s9s10;s2s4s5;s7;s8;s4;s9;s10;s5;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.041853 0.000000 9.402368 2.631336 0.000000 6.059970 2.385186 3.654227 0.000000 8.331520 2.307754 1.451906 2.350738 0.000000 4.637940 3.021656 4.915847 1.423593 3.721203 0.000000 4.106200 4.420792 6.081804 2.429812 4.755653 1.421183 0.000000 4.116575 2.927388 5.341138 2.499943 4.427398 1.420628 2.456595 0.000000 2.795937 5.418271 7.350038 3.733392 6.082854 2.459328 1.409279 2.842403 0.000000 2.798479 4.282909 6.747279 3.772525 5.826128 2.447546 2.820943 1.410891 2.454682 0.000000 1.824054 5.343620 7.616818 4.236082 6.513888 2.813889 2.425987 2.438945 1.408154 1.407370 0.000000 7.031464 1.276729 2.400070 1.392526 1.402782 2.524108 3.761100 3.044040 4.973767 4.451230 5.232064 0.000000 4.962407 4.937685 6.170094 2.646835 4.752879 2.189993 1.097394 3.453832 2.166478 3.918311 3.418119 4.037925 0.000000 4.978702 2.202431 4.792771 2.748359 4.141811 2.178491 3.444525 1.091513 3.933848 2.180249 3.432658 2.752776 4.355247 0.000000 6.532831 3.250721 3.908149 1.022538 2.466864 2.081601 2.543261 3.380924 3.949485 4.528484 4.739153 2.067059 2.312245 3.751305 0.000000 2.929279 6.455928 8.257230 4.607195 6.931237 3.451919 2.178342 3.935976 1.093583 3.445226 2.179241 5.918082 2.497292 5.027419 4.641124 0.000000 2.926981 4.714451 7.295018 4.667144 6.534106 3.439760 3.914733 2.173545 3.442929 1.093814 2.174634 5.133565 5.012085 2.512614 5.501767 4.344965 0.000000 8.677910 3.200538 2.033514 2.672477 1.022987 4.069671 4.887457 4.975065 6.263326 6.328011 6.860768 2.149841 4.688095 4.840320 2.454089 7.011073 7.118148 0.000000 8.982987 1.973641 1.013007 3.638645 1.927253 4.709170 6.005248 4.868643 7.167234 6.243014 7.249774 2.253199 6.271450 4.162287 4.138528 8.145740 6.669544 2.746819 0.000000 3.3399254 0.2896449 0.2667878 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= 135 135 135 135 135 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20775 LenC2= 3664 LenP2D= 12653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.65D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -989.888986830410 -989.722040201236 0.166946629174 -990.070607987394 -0.348567786158 -990.110499744846 -0.039891757451 -990.150634902421 -0.040135157576 -990.153684714576 -0.003049812154 -990.154286513285 -0.000601798709 -990.154315940707 -0.000029427423 -990.154320467663 -0.000004526955 -990.154309251596 0.000011216066 -990.154309015329 0.000000236267 -990.154309348943 -0.000000333614 -990.154309466573 -0.000000117630 -990.154309494738 -0.000000028166 -990.154309495588 -0.000000000849 -990.154309495610 -0.000000000023 -990.154309495611 0.000000000000 -990.154309496 17 9.872822303958e+02 -3.791817374808e+03 1.084967020154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.77567596e-01 -2.00648930e+00 5.85627121e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.046790080 0.010194961 0.000035335 0.002653426 0.041446784 0.003627945 -0.014004262 -0.003512484 -0.014738498 -0.016712567 -0.012751510 -0.000732905 0.008866817 -0.009080869 0.001238248 -0.014089679 0.009774806 -0.000725279 0.003209796 -0.010399423 0.000116098 0.011625207 0.022057648 -0.000055314 0.004996273 -0.009966105 0.000065100 0.001921013 0.004119650 0.000040677 -0.027034161 -0.006082928 0.000015289 0.015545115 -0.028941146 -0.004943112 -0.002247915 -0.006385438 -0.000039671 -0.011003685 -0.001280450 -0.000021153 0.000813985 -0.005295022 0.000690253 0.004654722 -0.002766439 -0.000011394 0.002646654 0.004373389 -0.000036778 -0.003823515 -0.006529990 -0.004864335 -0.014807300 0.011024565 0.020339495 0.046790080 0.012705743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -990.175021021524 -990.175046960143 -0.000025938619 -990.175046877029 0.000000083113 -990.175047051198 -0.000000174168 -990.175047113372 -0.000000062174 -990.175047117326 -0.000000003954 -990.175047117609 -0.000000000283 -990.175047117654 -0.000000000045 -990.175047117653 0.000000000001 -990.175047118 9 9.864579164762e+02 -3.766750801551e+03 1.072692087359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704625 -18.811812 -18.766085 -14.086864 -14.069051 -10.056580 -9.977475 -9.970257 -9.932539 -9.931768 -9.927409 -9.920103 -9.183636 -7.009407 -6.995629 -6.995360 -1.023894 -0.962378 -0.895477 -0.816877 -0.797888 -0.760143 -0.701230 -0.680612 -0.606377 -0.588535 -0.559008 -0.537340 -0.508955 -0.484608 -0.443428 -0.428806 -0.421178 -0.410034 -0.399475 -0.385145 -0.366004 -0.353843 -0.343702 -0.331811 -0.331157 -0.303487 -0.271290 -0.268062 -0.251808 -0.247687 -0.217508 -0.195716 -0.059603 -0.058675 -0.019145 -0.017161 -0.008277 0.027075 0.060225 0.083984 0.087903 0.096262 0.133796 0.139066 0.143181 0.157908 0.170377 0.206905 0.208869 0.239266 0.253670 0.269942 0.272890 0.284324 0.292140 0.301541 0.316389 0.329429 0.341513 0.343476 0.357805 0.359751 0.380370 0.388690 0.398380 0.405067 0.413210 0.430562 0.437866 0.450969 0.469678 0.474006 0.495529 0.510615 0.533174 0.552499 0.591974 0.604441 0.605244 0.615517 0.621032 0.655385 0.674466 0.686827 0.718841 0.727155 0.765458 0.769808 0.775303 0.793570 0.820894 0.878865 0.896484 0.925386 0.931143 0.947377 0.969404 0.981244 1.005172 1.021590 1.081981 1.103225 1.168927 1.259103 1.302329 1.316536 1.402571 1.447927 1.585002 1.665682 5.873292 5.904510 5.907792 8.802215 22.246215 22.364142 22.506816 22.553228 22.605412 22.672549 22.754037 31.405586 31.477389 41.433945 41.516383 217.703764 137.016903 29.118915 29.118179 22.046985 22.045036 15.959063 15.957462 15.956648 15.954935 15.955193 15.954854 15.954536 21.398092 20.479079 20.497586 20.497535 2.285032 2.609646 2.130739 1.884614 2.307416 2.342474 1.614677 2.101936 1.860485 1.470095 1.709715 1.593864 1.406771 1.808832 1.752906 1.489434 1.395549 1.420188 1.369051 2.171733 1.250765 2.062960 2.094827 1.451169 1.694586 1.945794 2.382261 2.048382 2.396945 1.148173 2.008004 2.108932 1.841241 1.400710 2.411224 2.621573 2.568154 1.502101 1.510089 1.680553 1.725834 1.706637 1.726494 1.414257 1.682979 1.758248 1.805152 1.170005 1.563830 1.317672 1.654420 1.523491 1.432814 1.661684 1.395741 1.639428 1.358520 1.883319 1.735617 1.667760 1.839766 1.968926 1.562603 2.134867 1.891591 1.558925 2.495459 2.163860 2.275992 2.035805 2.122233 2.601927 2.058372 2.644129 2.209216 2.314855 2.484419 2.107475 3.144521 2.382660 2.667175 2.490643 2.540743 3.201893 2.580118 2.677503 2.822854 2.715239 2.713710 2.687804 2.919604 2.843012 2.888103 2.747068 3.003953 2.692157 2.673508 2.851385 2.930419 3.070330 3.083093 3.181786 2.665746 2.899071 3.734363 2.844841 3.530718 3.560747 4.724416 4.974883 16.519355 16.515672 16.579841 34.859181 57.408746 57.396760 57.407990 57.407600 57.392814 57.396166 57.382581 80.071356 80.072263 105.851352 105.845934 561.916039 9.864579164762D+02 PT1584.800S 2017-06-27T14:58:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N C C C C C C C H H H H H H H -0.013935 -0.235114 -0.331639 -0.487830 -0.402400 0.500416 -0.439351 -0.329026 -0.174823 -0.205134 -0.188142 0.302488 0.227504 0.313372 0.280672 0.251624 0.254195 0.307957 0.369167 0.00000 -10.05658 -9.97748 -9.97026 -9.93254 -9.93177 -9.92741 -9.92010 -9.18364 -7.00941 -6.99563 -6.99536 -1.02389 -0.96238 -0.89548 -0.81688 -0.79789 -0.76014 -0.70123 -0.68061 -0.60638 -0.58854 -0.55901 -0.53734 -0.50895 -0.48461 -0.44343 -0.42881 -0.42118 -0.41003 -0.39947 -0.38514 -0.36600 -0.35384 -0.34370 -0.33181 -0.33116 -0.30349 -0.27129 -0.26806 -0.25181 -0.24769 -0.21751 -0.19572 -0.05960 -0.05868 -0.01914 -0.01716 -0.00828 0.02707 0.06023 0.08398 0.08790 0.09626 0.13380 0.13907 0.14318 0.15791 0.17038 0.20690 0.20887 0.23927 0.25367 0.26994 0.27289 0.28432 0.29214 0.30154 0.31639 0.32943 0.34151 0.34348 0.35780 0.35975 0.38037 0.38869 0.39838 0.40507 0.41321 0.43056 0.43787 0.45097 0.46968 0.47401 0.49553 0.51061 0.53317 0.55250 0.59197 0.60444 0.60524 0.61552 0.62103 0.65538 0.67447 0.68683 0.71884 0.72716 0.76546 0.76981 0.77530 0.79357 0.82089 0.87886 0.89648 0.92539 0.93114 0.94738 0.96940 0.98124 1.00517 1.02159 1.08198 1.10322 1.16893 1.25910 1.30233 1.31654 1.40257 1.44793 1.58500 1.66568 5.87329 5.90451 5.90779 8.80222 22.24622 22.36414 22.50682 22.55323 22.60541 22.67255 22.75404 31.40559 31.47739 41.43394 41.51638 217.70376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70463 -18.81181 -18.76608 -14.08686 -14.06905 -10.05658 -9.97748 -9.97026 -9.93254 -9.93177 -9.92741 -9.92010 -9.18364 -7.00941 -6.99563 -6.99536 -1.02389 -0.96238 -0.89548 -0.81688 -0.79789 -0.76014 -0.70123 -0.68061 -0.60638 -0.58854 -0.55901 -0.53734 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0.06933 0.34238 0.26084 0.18947 -0.05551 -0.21953 -0.02462 0.01010 -0.18088 -0.00465 0.11925 -0.01423 -0.07803 -0.26474 0.23764 0.20882 -0.24910 0.08518 -0.05074 0.01117 -0.18905 0.19770 0.17927 -0.01111 0.10769 0.11664 0.06227 -0.02681 0.25122 -0.27011 -0.22025 -0.39299 -0.04315 0.01134 0.13809 -0.58789 0.62508 -0.87457 -0.72543 0.11010 0.91099 -1.84196 0.53518 -0.35904 0.22182 0.38477 0.00907 0.28515 0.04828 0.16846 0.42907 -0.04265 -0.06957 0.09862 -0.00001 -0.00749 0.00822 -0.03012 -0.02516 0.01998 -0.00168 0.00122 0.00947 -0.00658 0.00473 0.00310 -0.03008 -0.06831 0.01077 -0.00608 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22402 0.97455 1.01044 1.08749 0.92831 1.78304 1.80200 1.80252 0.22883 0.22736 0.22792 0.67271 0.91390 0.91399 0.58919 0.94628 0.98265 1.13252 0.85922 0.96916 0.87258 1.27842 1.00933 1.09267 0.47553 0.22703 0.42119 1.13256 0.85919 0.96939 0.92738 0.98458 0.98359 1.39708 0.35820 0.23226 0.55147 1.15906 0.83123 0.81711 0.73977 0.95941 0.97914 1.20018 0.13153 0.16419 0.48650 1.15933 0.83098 0.84341 0.74111 0.85708 0.95869 1.20701 0.10097 0.19014 0.44003 1.17439 0.81415 0.76672 0.29635 0.80888 0.94702 0.81409 -0.09186 -0.21774 0.19895 1.17434 0.81414 0.74769 0.54611 0.90928 0.91965 0.79983 0.10421 0.15102 0.26453 1.17435 0.81410 0.75261 0.54933 0.93839 0.91808 0.76990 0.06652 0.10631 0.23333 1.17438 0.81412 0.75454 0.51318 0.92748 0.91712 0.77094 0.06583 0.01983 0.22680 1.17439 0.81408 0.75384 0.53471 0.90747 0.94301 0.76358 -0.04593 0.11933 0.23043 1.17448 0.81402 0.74862 0.64492 0.76030 0.93826 0.84004 -0.03951 -0.01250 0.25327 1.17442 0.81446 0.79235 0.12895 0.84839 0.85692 0.80608 0.06378 0.05514 0.16171 0.51453 0.26127 0.50437 0.18285 0.49520 0.19778 0.51142 0.23271 0.51097 0.23315 0.49112 0.19521 0.46088 0.15136 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N C C C C C C C H H H H H H H -0.059051 -0.337642 -0.395685 -0.468135 -0.328749 0.489041 -0.430807 -0.322926 -0.184208 -0.194905 -0.121912 0.297787 0.224197 0.312789 0.307027 0.255868 0.255874 0.313672 0.387763 0.00000 -2.42845453e-01 -1.50314446e+00 -3.92319839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6173 -3.8206 -0.9972 3.9966 -93.3716 -64.6426 -80.4838 3.4726 4.1305 1.3331 -13.8723 14.8567 -0.9844 3.4726 4.1305 1.3331 -62.8545 -17.8309 -9.6267 -34.8135 -16.7448 -17.1064 -31.3762 1.0229 -5.5578 -5.2571 -4648.7330 -414.2986 -91.8754 -182.8655 130.6650 -80.0694 1.0058 76.7753 -1.9100 -666.5428 -723.9722 -103.4748 29.6991 33.0362 -37.3205 0 -990.1750471 7.176E-9 4.379E-5 -10.3137217,11.0456234,-0.7319017,2.5817765,3.0709558,0.9910987 C01 [X(C7H7Cl1N2O2)] -0.2428455 -1.5031445 -0.3923198 @ 0.000092783 0.000027391 -0.000002731 0.000008720 0.000001984 0.000016887 0.000033881 0.000093181 0.000027702 0.000020990 0.000022414 -0.000047267 -0.000048295 -0.000041826 0.000000027 0.000075617 -0.000041016 0.000028594 -0.000039905 0.000011522 0.000010123 -0.000109554 -0.000080288 -0.000021967 0.000053669 0.000022436 -0.000006629 0.000055331 0.000075246 0.000005164 -0.000145205 -0.000049608 0.000009257 0.000029232 0.000041941 -0.000014529 0.000004581 0.000004037 0.000002129 0.000021765 0.000029161 0.000010986 -0.000019728 -0.000009217 0.000000311 -0.000000223 0.000005428 0.000000205 -0.000008041 -0.000002363 0.000005934 0.000017535 -0.000013783 -0.000010696 -0.000043154 -0.000096643 -0.000013502 179.54009999999994 AuxInfo=1/0/N:9,10,7,8,11,6,12,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19ClO1ONNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s6;s6;s7;s8;s1s9s10;s2s4s5;s7;s8;s4;s9;s10;s5;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000097464 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.54009999999994 0 1 AuxInfo=1/0/N:9,10,7,8,11,6,12,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19ClO1ONNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s6;s6;s7;s8;s1s9s10;s2s4s5;s7;s8;s4;s9;s10;s5;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20777.inp" -scrdir="/scratch/" chk=000097464-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 000097464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000053 0.008887 0.001845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.820055e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.4257730881 142 328 142 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.54009999999994 AuxInfo=1/0/N:9,10,7,8,11,6,12,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19ClO1ONNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s6;s6;s7;s8;s1s9s10;s2s4s5;s7;s8;s4;s9;s10;s5;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.041853 0.000000 9.402368 2.631336 0.000000 6.059970 2.385185 3.654227 0.000000 8.331519 2.307754 1.451906 2.350738 0.000000 4.637939 3.021656 4.915848 1.423593 3.721203 0.000000 4.106200 4.420791 6.081803 2.429812 4.755653 1.421183 0.000000 4.116574 2.927388 5.341139 2.499943 4.427399 1.420628 2.456594 0.000000 2.795936 5.418271 7.350039 3.733393 6.082854 2.459328 1.409279 2.842402 0.000000 2.798478 4.282910 6.747279 3.772525 5.826128 2.447546 2.820944 1.410891 2.454682 0.000000 1.824054 5.343620 7.616818 4.236082 6.513888 2.813888 2.425987 2.438944 1.408154 1.407370 0.000000 7.031463 1.276729 2.400070 1.392525 1.402782 2.524108 3.761099 3.044040 4.973767 4.451230 5.232064 0.000000 4.962407 4.937684 6.170093 2.646835 4.752879 2.189993 1.097394 3.453832 2.166479 3.918312 3.418119 4.037924 0.000000 4.978701 2.202431 4.792771 2.748359 4.141812 2.178491 3.444525 1.091514 3.933848 2.180249 3.432658 2.752777 4.355247 0.000000 6.532831 3.250721 3.908149 1.022538 2.466863 2.081601 2.543261 3.380924 3.949486 4.528484 4.739153 2.067058 2.312244 3.751305 0.000000 2.929279 6.455928 8.257230 4.607195 6.931237 3.451918 2.178341 3.935975 1.093582 3.445226 2.179241 5.918081 2.497292 5.027418 4.641123 0.000000 2.926981 4.714451 7.295018 4.667143 6.534106 3.439759 3.914733 2.173545 3.442928 1.093813 2.174634 5.133564 5.012085 2.512613 5.501766 4.344964 0.000000 8.677909 3.200537 2.033515 2.672477 1.022986 4.069671 4.887457 4.975064 6.263326 6.328011 6.860767 2.149841 4.688095 4.840319 2.454089 7.011072 7.118147 0.000000 8.982987 1.973641 1.013006 3.638645 1.927253 4.709170 6.005248 4.868643 7.167235 6.243014 7.249774 2.253199 6.271449 4.162288 4.138528 8.145739 6.669544 2.746819 0.000000 C7H7ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.54009999999994 AuxInfo=1/0/N:9,10,7,8,11,6,12,1,4,5,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19ClO1ONNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s6;s6;s7;s8;s1s9s10;s2s4s5;s7;s8;s4;s9;s10;s5;s3;/rC:;;;;;;;;;;;;;;;;;;; 3.3399256 0.2896449 0.2667878 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20775 LenC2= 3664 LenP2D= 12653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.65D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -989.938019774570 -989.778932132752 0.159087641819 -990.085299184005 -0.306367051254 -990.119126258759 -0.033827074754 -990.170565705313 -0.051439446553 -990.174572131410 -0.004006426097 -990.174955773141 -0.000383641732 -990.174973136647 -0.000017363506 -990.174976623010 -0.000003486363 -990.174994211124 -0.000017588114 -990.174993948894 0.000000262230 -990.174994251552 -0.000000302658 -990.174994352528 -0.000000100976 -990.174994373117 -0.000000020589 -990.174994375191 -0.000000002074 -990.174994375274 -0.000000000084 -990.174994375283 -0.000000000009 -990.174994375 17 9.864580215801e+02 -3.766750853499e+03 1.072692064456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.52D-15 1.67D-09 XBig12= 4.18D+02 1.55D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.52D-15 1.67D-09 XBig12= 7.07D+01 1.76D+00. 57 vectors produced by pass 2 Test12= 7.52D-15 1.67D-09 XBig12= 5.81D-01 1.79D-01. 57 vectors produced by pass 3 Test12= 7.52D-15 1.67D-09 XBig12= 9.43D-04 6.92D-03. 49 vectors produced by pass 4 Test12= 7.52D-15 1.67D-09 XBig12= 1.40D-07 3.34D-05. 9 vectors produced by pass 5 Test12= 7.52D-15 1.67D-09 XBig12= 1.45D-11 5.20D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.67D-09 XBig12= 2.29D-15 8.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 288 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.207 -2.648 103.221 0.293 0.422 41.603 335.788 -9.703 226.973 2.237 0.812 58.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT532.700S 2017-06-27T15:00:45.000+02:00 -100.70464 -18.81181 -18.76608 -14.08686 -14.06905 -10.05658 -9.97747 -9.97025 -9.93254 -9.93176 -9.92740 -9.92010 -9.18365 -7.00942 -6.99564 -6.99537 -1.02389 -0.96238 -0.89548 -0.81687 -0.79789 -0.76014 -0.70123 -0.68061 -0.60638 -0.58854 -0.55901 -0.53734 -0.50895 -0.48461 -0.44343 -0.42880 -0.42118 -0.41004 -0.39948 -0.38514 -0.36600 -0.35384 -0.34370 -0.33181 -0.33116 -0.30349 -0.27129 -0.26806 -0.25180 -0.24769 -0.21751 -0.19572 -0.05960 -0.05867 -0.01914 -0.01716 -0.00828 0.02707 0.06022 0.08399 0.08791 0.09627 0.13379 0.13907 0.14319 0.15791 0.17039 0.20690 0.20888 0.23930 0.25368 0.26998 0.27291 0.28435 0.29214 0.30155 0.31637 0.32944 0.34152 0.34348 0.35782 0.35981 0.38038 0.38880 0.39843 0.40508 0.41320 0.43056 0.43788 0.45097 0.46969 0.47401 0.49554 0.51061 0.53318 0.55250 0.59198 0.60441 0.60525 0.61552 0.62102 0.65538 0.67444 0.68679 0.71884 0.72716 0.76544 0.76981 0.77528 0.79355 0.82089 0.87885 0.89648 0.92539 0.93114 0.94738 0.96941 0.98124 1.00520 1.02156 1.08199 1.10319 1.16892 1.25910 1.30235 1.31654 1.40257 1.44792 1.58501 1.66570 5.87327 5.90449 5.90780 8.80220 22.24622 22.36414 22.50682 22.55323 22.60542 22.67256 22.75404 31.40559 31.47739 41.43395 41.51639 217.70375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N C C C C C C C H H H H H H H -0.059094 -0.337684 -0.395679 -0.468164 -0.328780 0.489105 -0.430766 -0.322940 -0.184229 -0.194909 -0.121876 0.297909 0.224186 0.312753 0.307026 0.255860 0.255859 0.313668 0.387753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O N N C C C C C C C -0.059094 -0.337684 -0.007926 -0.161137 -0.015112 0.489105 -0.206580 -0.010187 0.071632 0.060950 -0.121876 0.297909 0.00000 -3.18864371e-01 1.50076379e+00 3.44205963e-01 1.95206888e+02 -2.64751734e+00 1.03221050e+02 2.93210470e-01 4.21604144e-01 4.16032884e+01 -7.1655 -0.0021 -0.0019 -0.0010 2.9249 11.8167 46.0999 58.8200 104.4891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.0791 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