Gaussian 09 GINC-KIMIK2063 CBGUSER 000265310 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 141.512 0 1 AuxInfo=1/0/N:7,8,5,6,9,1,4,2,3/CRV:5.3,9.1/rA:19ClOO1NCCCCC3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19635.inp" -scrdir="/scratch/" chk=000265310.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 19 9 5 6 7 8 10 11 9 12 13 14 15 16 17 18 1.7952 1.3799 0.994 1.2037 1.4994 1.4944 1.491 1.5295 1.1188 1.1111 1.5162 1.1166 1.1135 1.1032 1.1 1.1036 1.1072 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 4 4 4 8 8 10 4 4 4 9 9 12 4 4 4 14 14 15 1 1 1 5 5 17 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 19 6 7 7 8 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 5 17 18 17 18 18 3 6 6 112.9956 111.54 111.7018 110.582 106.9089 110.1343 113.6377 109.2612 110.794 106.0799 106.9462 110.102 114.5652 107.8918 110.1112 107.0629 108.9718 115.0646 108.997 108.115 106.6759 108.6939 107.9791 108.0663 107.725 111.8093 112.8078 108.2737 120.0955 109.5746 130.2858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 4 4 12 12 13 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 3 6 8 10 11 8 10 11 9 12 13 9 12 13 14 15 16 14 15 16 1 17 18 1 17 18 1 17 18 2 3 2 3 2 3 3.4282 -178.7458 147.5195 28.9206 -89.9273 -88.1569 153.2442 34.3963 -82.2024 160.828 40.1079 152.8471 35.8775 -84.8425 55.7913 -65.7924 171.8487 -179.3501 59.0662 -63.2928 -179.699 -60.9462 61.3741 -60.5335 58.2193 -179.4605 55.9885 174.7412 -62.9385 86.3533 -96.1126 -155.2274 22.3067 -38.7038 138.8303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 114 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= 3081 NPrTT= 15096 LenC2= 2914 LenP2D= 10122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.83D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00152 0.00391 0.00435 0.00487 0.01076 0.01963 0.04172 0.04604 0.05124 0.05638 0.05772 0.05947 0.06625 0.06823 0.07312 0.08921 0.10424 0.12496 0.13366 0.14518 0.15614 0.15985 0.16026 0.16101 0.16324 0.19528 0.20316 0.20719 0.22589 0.22693 0.23858 0.24819 0.28466 0.29926 0.31535 0.31869 0.32286 0.32300 0.32668 0.32845 0.33018 0.33245 0.33342 0.33709 0.33859 0.35340 0.38565 0.48395 0.49403 0.96872 RFO step: Lambda=-1.29669960D-07. 1 2 3 0.00156076 0.00000253 0.00000000 0.00000299 0.00000205 0.00000205 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 3.58751 2.65294 1.88206 2.35916 2.79418 2.78724 2.78648 2.90137 2.08382 2.10122 2.88949 2.08206 2.10633 2.08659 2.11031 2.08642 2.07566 2.07903 1.90960 2.03602 2.00850 2.01108 1.90168 1.91865 1.94826 1.89610 1.91670 1.88177 1.94633 1.90850 1.97155 1.85303 1.89717 1.88247 1.91191 1.97964 1.92333 1.87962 1.87320 1.89269 1.91421 1.85274 1.83992 1.94415 1.96916 1.93696 2.13076 1.94419 2.20823 0.02873 -3.11007 2.22834 0.15231 -1.93505 -1.61854 2.58862 0.50126 -1.46917 2.77004 0.67363 2.37874 0.33477 -1.76165 0.84095 -1.25956 2.89803 -2.99571 1.18697 -0.93863 3.07669 -1.16062 1.03143 -1.11643 0.92945 3.12149 0.93779 2.98366 -1.10748 1.14453 -1.99412 -3.06135 0.08318 -1.04027 2.10427 0.00014 -0.00004 -0.00003 -0.00011 0.00007 0.00007 0.00004 -0.00003 -0.00002 -0.00001 0.00006 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00008 -0.00001 -0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00016 -0.00005 -0.00003 -0.00005 0.00028 0.00013 0.00019 -0.00015 -0.00004 -0.00002 0.00016 -0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00006 0.00004 0.00011 -0.00034 -0.00022 -0.00046 -0.00022 0.00003 -0.00024 0.00024 0.00011 0.00009 0.00073 -0.00024 -0.00009 -0.00011 -0.00021 -0.00011 -0.00012 -0.00005 -0.00001 0.00011 0.00004 0.00004 0.00018 0.00014 -0.00018 -0.00016 -0.00008 0.00012 0.00021 0.00016 -0.00037 0.00009 -0.00050 0.00100 0.00082 0.00084 -0.00047 -0.00066 -0.00063 0.00061 0.00047 0.00082 0.00199 0.00184 0.00220 0.00077 0.00074 0.00073 -0.00063 -0.00066 -0.00066 0.00072 0.00090 0.00087 0.00077 0.00096 0.00092 0.00109 0.00127 0.00123 -0.00343 -0.00405 -0.00339 -0.00401 -0.00367 -0.00429 0.00056 -0.00016 -0.00003 -0.00007 0.00011 0.00012 0.00002 -0.00006 -0.00006 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00013 0.00002 -0.00021 -0.00012 -0.00020 -0.00018 0.00006 0.00005 0.00022 0.00004 -0.00002 0.00001 -0.00003 -0.00004 0.00007 0.00001 0.00006 0.00004 -0.00010 0.00001 -0.00002 0.00000 -0.00009 -0.00029 -0.00015 0.00027 0.00012 0.00009 0.00011 0.00000 -0.00011 -0.00002 -0.00009 -0.00048 -0.00032 -0.00029 -0.00094 -0.00078 -0.00076 -0.00023 -0.00017 -0.00017 0.00027 0.00032 0.00033 -0.00011 -0.00020 -0.00016 -0.00051 -0.00059 -0.00055 -0.00016 -0.00042 0.00001 -0.00046 -0.00072 -0.00029 -0.00025 -0.00051 -0.00008 0.00007 -0.00001 0.00004 -0.00004 0.00007 -0.00001 0.00071 -0.00021 -0.00006 -0.00012 0.00040 0.00026 0.00021 -0.00020 -0.00010 -0.00003 0.00018 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00007 0.00000 0.00023 -0.00030 -0.00042 -0.00057 -0.00042 -0.00015 -0.00018 0.00030 0.00033 0.00013 0.00071 -0.00023 -0.00012 -0.00015 -0.00014 -0.00010 -0.00005 -0.00001 -0.00011 0.00012 0.00002 0.00004 0.00009 -0.00016 -0.00033 0.00011 0.00004 0.00021 0.00033 0.00016 -0.00048 0.00007 -0.00059 0.00052 0.00050 0.00054 -0.00141 -0.00143 -0.00139 0.00039 0.00029 0.00065 0.00226 0.00217 0.00253 0.00066 0.00054 0.00058 -0.00114 -0.00125 -0.00122 0.00056 0.00049 0.00088 0.00031 0.00024 0.00063 0.00083 0.00076 0.00115 -0.00336 -0.00406 -0.00334 -0.00404 -0.00360 -0.00430 3.58823 2.65273 1.88200 2.35904 2.79458 2.78750 2.78669 2.90117 2.08372 2.10119 2.88967 2.08204 2.10632 2.08659 2.11031 2.08644 2.07559 2.07903 1.90983 2.03572 2.00808 2.01051 1.90127 1.91851 1.94808 1.89639 1.91703 1.88191 1.94704 1.90827 1.97143 1.85287 1.89703 1.88237 1.91185 1.97964 1.92322 1.87974 1.87322 1.89273 1.91431 1.85258 1.83960 1.94425 1.96920 1.93716 2.13109 1.94434 2.20775 0.02880 -3.11066 2.22887 0.15281 -1.93451 -1.61995 2.58718 0.49987 -1.46878 2.77034 0.67428 2.38101 0.33694 -1.75912 0.84161 -1.25902 2.89861 -2.99684 1.18571 -0.93985 3.07724 -1.16013 1.03231 -1.11612 0.92969 3.12213 0.93862 2.98443 -1.10632 1.14117 -1.99818 -3.06470 0.07914 -1.04387 2.09997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000030 0.007238 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.487451e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 19 9 5 6 7 8 10 11 9 12 13 14 15 16 17 18 1.8984 1.4039 0.9959 1.2484 1.4786 1.4749 1.4745 1.5353 1.1027 1.1119 1.5291 1.1018 1.1146 1.1042 1.1167 1.1041 1.0984 1.1002 -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 = 0.0|-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 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 9 5 5 6 4 4 4 8 8 10 4 4 4 9 9 12 4 4 4 14 14 15 1 1 1 5 5 17 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 19 6 7 7 8 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 5 17 18 17 18 18 3 6 6 109.412 116.6553 115.0785 115.2266 108.9584 109.9308 111.627 108.6384 109.8186 107.8177 111.5163 109.3489 112.9612 106.1705 108.7001 107.8574 109.5442 113.4253 110.1988 107.6941 107.3266 108.4432 109.6763 106.1542 105.4199 111.3914 112.8243 110.9796 122.0836 111.3937 126.5225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 19 19 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 4 4 12 12 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 3 6 8 10 11 8 10 11 9 12 13 9 12 13 14 15 16 14 15 16 1 17 18 1 17 18 1 17 18 2 3 2 3 2 1.6463 -178.1937 127.6746 8.7267 -110.8702 -92.7353 148.3168 28.7199 -84.1772 158.7117 38.596 136.2919 19.1809 -100.9348 48.183 -72.1676 166.0446 -171.6413 68.0082 -53.7796 176.2812 -66.4986 59.0964 -63.9667 53.2535 178.8485 53.7311 170.9513 -63.4537 65.5768 -114.2546 -175.4025 4.7661 -59.6029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 141.512 AuxInfo=1/0/N:7,8,5,6,9,1,4,2,3/CRV:5.3,9.1/rA:19ClOO1NCCCCC3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.853651 0.000000 6.190068 2.240312 0.000000 4.027570 3.053766 3.258767 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-0.03695 -0.05377 -0.00849 -0.15229 0.00822 0.01918 0.09276 -0.04061 0.10554 0.02047 0.03528 0.02558 -0.09846 0.02306 -0.05676 -0.11525 -0.00874 0.00549 0.00240 -0.00568 -0.00834 -0.03224 -0.04858 0.00390 -0.02256 0.00401 0.00034 -0.04419 -0.07457 0.00642 0.00705 0.01664 0.04524 -0.01340 0.06559 0.13707 -0.06770 0.02569 0.05808 -0.00475 -0.00295 0.00290 -0.06549 -0.00297 0.01795 0.03229 -0.02277 -0.02456 -0.09281 0.01944 0.03815 -0.00894 -0.04926 0.06638 0.01844 -0.03174 0.13870 -0.03835 0.01884 -0.15250 -0.23579 -0.12835 -0.03651 -0.10204 0.30399 0.09642 0.11707 -0.01831 -0.11940 0.21339 -0.04772 0.56740 0.29241 0.58243 0.31779 -0.25971 0.42210 -0.85111 0.15250 0.40675 -0.06851 -0.13489 -0.00723 -0.01657 -0.00661 0.00718 0.02735 0.00442 0.01762 -0.01318 0.00214 -0.00002 -0.00013 -0.00196 -0.00178 0.00544 0.00002 -0.00008 -0.00021 0.00026 0.00022 -0.00011 0.00425 0.00028 0.00041 0.00047 0.00049 -0.00051 -0.00211 0.00306 -0.00302 -0.00207 -0.01886 -0.01475 0.00142 0.01797 -0.01773 -0.02147 -0.01372 -0.03100 -0.01858 -0.06272 -0.00888 0.03094 0.03394 -0.01711 0.09488 -0.00331 0.02010 0.05052 -0.08726 0.01077 -0.07144 -0.19066 -0.01465 -0.01936 -0.00468 -0.20284 0.06574 -0.28256 -0.92639 -0.34967 -0.00836 -0.04739 0.44104 -0.30977 -0.56917 0.01047 -0.48109 0.56094 0.80911 0.45890 0.54773 1.50772 -0.81821 0.26377 0.32526 -0.32587 -0.25876 0.42677 -0.66999 -0.36976 0.51512 0.31240 0.09882 -0.53330 -1.00378 -0.21602 0.55146 0.04528 0.23161 -0.02600 0.18146 0.09039 -0.22859 0.52499 0.50954 0.01731 -0.33889 0.23864 -0.17638 0.40379 -0.44415 -0.13476 -1.59717 -0.28624 0.10231 -0.86081 0.19242 -0.85492 -0.55891 -0.72524 -0.60825 1.14769 -0.47597 2.08825 0.37364 -0.34282 -0.02585 0.32433 -0.04127 0.19450 0.02691 -0.10563 -0.04104 -0.02308 -0.13176 0.08884 0.02619 0.09837 -0.00155 0.01937 0.01047 -0.00681 0.00000 0.00031 -0.00005 -0.00006 0.00034 0.00009 -0.00009 -0.00014 0.00006 -0.00002 -0.00002 0.00000 0.00001 0.07604 0.10084 -0.01657 0.00645 -0.07585 0.03141 -0.11081 -0.15812 0.07059 0.05919 -0.04190 0.00089 -0.01202 -0.07751 0.00653 0.03031 0.03515 -0.04630 -0.05058 -0.10265 -0.01723 -0.07486 0.01040 -0.00189 -0.00408 0.00321 -0.01048 -0.00858 -0.02825 0.19446 -0.02287 0.04613 -0.01345 0.02165 0.02726 -0.00903 0.02283 -0.04067 -0.00609 -0.02805 -0.00934 -0.08249 -0.00345 -0.03021 0.04445 0.00757 -0.00841 -0.05020 0.02867 -0.01675 0.00054 -0.00387 0.03429 -0.02671 0.06887 0.01874 0.04067 -0.07203 -0.13296 -0.08803 -0.08887 0.04788 -0.10097 0.22053 -0.20553 0.13817 -0.05057 0.02010 0.20400 -0.22159 0.07717 0.57621 0.07266 -0.00452 0.32977 0.04836 0.52501 -0.49905 -0.23431 -0.36272 0.16157 -0.01788 0.00243 -0.17355 0.15243 0.56557 0.29121 -0.28349 -0.10211 0.38697 -0.28476 -0.39352 -0.00128 0.00197 0.00392 0.00195 -0.01231 0.00939 -0.00275 0.00225 0.00423 0.00365 -0.02314 0.00914 0.00028 0.00000 0.00049 -0.00015 -0.00018 -0.00030 0.00164 0.00017 -0.00005 -0.00008 0.00006 0.00005 -0.00010 -0.00002 0.00951 -0.00572 -0.00740 0.00114 -0.03198 0.01281 -0.05175 -0.07415 0.04366 0.04033 -0.02832 -0.01561 -0.01280 -0.03664 -0.00577 0.01198 0.02879 -0.02788 -0.02387 -0.08083 -0.01112 -0.06745 0.00870 -0.00065 -0.00456 -0.01762 -0.03115 -0.04760 -0.17109 1.33340 -0.17480 0.34149 -0.14534 0.05566 0.24207 0.01074 0.07344 -0.50775 0.20194 -0.10023 0.09008 -0.56921 -0.19165 -0.24814 0.18230 -0.23064 -0.03949 -0.44297 0.29104 -0.23925 -0.15301 -0.04801 -0.12781 0.31210 0.50895 -0.12799 0.20289 0.02577 0.00993 -0.36249 0.08268 0.01051 0.09088 0.11670 -0.13999 0.08707 -0.17686 -0.00479 -0.52537 0.22910 -0.46044 -1.54045 -0.15988 0.06950 -1.07340 0.05726 -0.42131 0.36878 -0.43869 0.36709 -0.07307 -0.05882 0.17775 0.35442 -0.21284 -0.13399 0.15046 -0.61169 0.34859 0.08517 0.29701 0.27471 -0.00002 0.00432 -0.01226 -0.00440 -0.00800 -0.01335 -0.02222 -0.07051 0.02544 0.01030 -0.01063 0.01014 -0.00084 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.22407 0.97358 1.01234 1.07905 0.92215 1.79600 1.79328 1.79944 0.22801 0.22821 0.22780 0.83597 0.80179 0.87902 0.82540 0.76102 0.89954 1.13232 0.85945 0.95045 0.87368 1.24346 0.99970 1.22335 0.48948 0.20006 0.45780 1.13246 0.85922 0.97681 0.82391 1.03601 1.31116 1.06340 0.29612 0.43927 0.24749 1.15950 0.83081 0.83823 0.76506 0.87164 0.90545 1.20066 0.06544 0.06992 0.40777 1.17436 0.81421 0.73200 0.63326 0.86757 0.87834 0.88104 0.07422 0.13473 0.12713 1.17430 0.81418 0.73377 0.66460 0.81173 0.91762 0.92063 0.05046 0.16447 0.18181 1.17429 0.81432 0.73596 0.69181 0.93139 0.80460 0.94405 0.21974 0.10564 0.21704 1.17440 0.81408 0.73532 0.76354 0.85725 0.84900 0.91370 0.16280 0.19217 0.16110 1.17463 0.81391 0.81587 0.19250 0.78525 0.83886 0.82838 0.14151 0.08794 0.10845 0.50333 0.21623 0.51160 0.26638 0.50517 0.26059 0.50822 0.26448 0.51436 0.25904 0.51545 0.27510 0.51303 0.24495 0.50675 0.21495 0.51173 0.22993 0.47105 0.14719 0.4819 1.5103 -1.5159 2.1934 -70.5695 -55.4428 -64.5026 -8.1329 -6.1097 -3.4682 -7.0645 8.0621 -0.9976 -8.1329 -6.1097 -3.4682 84.6563 17.6461 3.8452 44.6233 16.7227 -6.9518 14.1245 6.5678 6.9573 -3.1663 -1732.6809 -655.4587 -193.5397 -212.1185 -115.8223 -182.4314 2.6060 -75.9484 -1.1757 -369.1982 -322.7101 -150.8929 -1.0627 -13.4944 -44.5457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.512 AuxInfo=1/0/N:7,8,5,6,9,1,4,2,3/CRV:5.3,9.1/rA:19ClOO1NCCCCC3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.718365 0.000000 6.561379 2.321901 0.000000 4.145916 2.962347 3.454453 0.000000 2.814980 3.090802 4.423721 1.478616 0.000000 5.206757 2.423820 2.483673 1.474943 2.513670 0.000000 4.907342 4.398967 4.425973 1.474544 2.491758 2.490701 0.000000 1.898429 3.497712 4.923685 2.453293 1.535338 3.626385 3.293901 0.000000 5.483567 1.403875 1.248413 2.483497 3.267021 1.529050 3.693784 3.921674 0.000000 3.005538 2.543308 4.285172 2.124590 1.102708 2.538145 3.370849 2.157637 3.047012 0.000000 2.930468 4.123322 5.386600 2.152808 1.111920 3.206239 2.597713 2.179734 4.229154 1.789606 0.000000 6.163349 3.331506 2.580878 2.113337 3.413731 1.101776 2.516697 4.493102 2.119023 3.590512 3.956000 0.000000 5.337540 2.679471 3.179965 2.168069 2.701944 1.114624 3.129628 4.051195 2.161767 2.387343 3.185710 1.791499 0.000000 4.514725 4.973838 5.194612 2.117271 2.668730 3.424009 1.104177 3.021571 4.457906 3.724887 2.627803 3.570853 4.065190 0.000000 5.360529 5.012549 5.100786 2.175002 2.912252 2.879953 1.116729 3.991253 4.311328 3.666696 2.646244 2.801473 3.170645 1.793274 0.000000 5.830721 4.711264 4.172029 2.125449 3.423945 2.718866 1.104087 4.086323 3.741154 4.220506 3.679215 2.340088 3.544493 1.778865 1.801729 0.000000 2.443525 2.907451 4.380375 2.774809 2.189502 3.655176 3.844316 1.098393 3.503148 2.468961 3.098870 4.550028 4.182995 3.712910 4.673982 4.437381 0.000000 2.434153 4.341699 5.391499 2.737319 2.208643 4.110367 3.103759 1.100175 4.520487 3.097690 2.577929 4.787444 4.688339 2.497452 3.883040 3.814723 1.811675 0.000000 5.269837 0.995942 2.401080 3.844560 3.986392 3.292223 5.245348 4.141005 1.972855 3.450404 5.047556 4.075052 3.597920 5.773396 5.931632 5.452856 3.346628 4.953123 0.000000 1.9906803 0.6619709 0.5315863 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= 117 117 117 117 117 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 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= 3081 NPrTT= 15096 LenC2= 2911 LenP2D= 10090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.86D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -860.985820296829 -860.967187173393 0.018633123436 -861.115129693532 -0.147942520139 -861.016147927207 0.098981766325 -861.164655382855 -0.148507455648 -861.178665412909 -0.014010030055 -861.178906770590 -0.000241357681 -861.178946245205 -0.000039474615 -861.178951124691 -0.000004879485 -861.179023068790 -0.000071944099 -861.179023162755 -0.000000093965 -861.179023171753 -0.000000008998 -861.179023234434 -0.000000062681 -861.179023252666 -0.000000018232 -861.179023252815 -0.000000000149 -861.179023252839 -0.000000000025 -861.179023252828 0.000000000012 -861.179023253 17 8.583872498201e+02 -3.103136608294e+03 8.478659913552e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25680573. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89608301e-01 5.94187707e-01 -5.96411193e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.025011732 -0.025483448 -0.011400870 -0.011388325 -0.022780977 -0.018175733 0.038046697 0.015851767 0.058659426 -0.000021850 0.006197350 -0.020251133 0.008757943 -0.004573693 0.007680670 0.004711399 0.010835694 0.006043555 -0.001177365 -0.002371382 0.016189081 0.014580981 0.016504272 0.014031252 -0.018907114 -0.003594924 -0.045617648 -0.004188313 0.008416705 0.005075357 -0.001164804 0.003876626 0.000009833 -0.005624924 -0.006987802 0.001705036 -0.002445876 -0.000959372 0.000895709 -0.000808685 0.000204540 -0.000641566 0.000807298 0.000210281 -0.009677884 0.000676944 0.000499309 -0.000355200 0.000389925 0.002221630 -0.005208291 0.001536870 -0.001012067 -0.001703218 0.001230932 0.002945490 0.002741625 0.058659426 0.014558698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -861.189692564569 -861.189942984160 -0.000250419591 -861.189941912400 0.000001071760 -861.189944096995 -0.000002184595 -861.189945336876 -0.000001239881 -861.189966064029 -0.000020727153 -861.189966217709 -0.000000153680 -861.189966199262 0.000000018447 -861.189966225986 -0.000000026724 -861.189966227194 -0.000000001208 -861.189966227392 -0.000000000198 -861.189966227381 0.000000000011 -861.189966227397 -0.000000000016 -861.189966227 13 8.580404897068e+02 -3.088894830014e+03 8.409827195634e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25680119. IVT= 61776 IEndB= 61776 NGot= 402653184 MDV= 377940678 LenX= 377940678 LenY= 377926313 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O 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 -100.678726 -18.821900 -18.778671 -14.014312 -10.047100 -9.955393 -9.949078 -9.936117 -9.930192 -9.157376 -6.982873 -6.969695 -6.969461 -1.027105 -0.947488 -0.859328 -0.760905 -0.697886 -0.670208 -0.601667 -0.571430 -0.537119 -0.464528 -0.452819 -0.446101 -0.418124 -0.410333 -0.392154 -0.387495 -0.370051 -0.359375 -0.349953 -0.344325 -0.332111 -0.318788 -0.287654 -0.250032 -0.245574 -0.244827 -0.180394 -0.065466 -0.020021 0.026249 0.074304 0.082503 0.089607 0.098403 0.115926 0.123665 0.130319 0.142275 0.153253 0.163209 0.169048 0.183742 0.198527 0.206490 0.220068 0.236470 0.258418 0.262476 0.274698 0.312060 0.317217 0.320925 0.334918 0.361339 0.375524 0.387493 0.406144 0.418251 0.429674 0.465870 0.485243 0.557456 0.586032 0.617725 0.651361 0.659648 0.698693 0.719156 0.739929 0.746070 0.765277 0.792988 0.835416 0.850679 0.859368 0.879119 0.890387 0.946501 0.966763 0.986709 1.061292 1.077873 1.092197 1.097506 1.115635 1.146767 1.170840 1.226601 1.364056 1.445780 1.565467 1.645372 5.913174 5.915014 5.932192 8.661770 22.354903 22.481582 22.534187 22.580927 22.617260 31.493073 41.431599 41.507815 217.534597 137.017177 29.116398 29.117150 22.050216 15.957898 15.957104 15.957816 15.958408 15.958165 21.398341 20.480101 20.497239 20.497564 2.513309 2.860420 1.765493 2.354302 1.726769 1.832865 1.814510 1.823264 1.478316 1.400687 1.272787 1.320220 2.239241 1.245014 1.362348 1.522636 1.363459 1.427707 1.581533 1.681044 1.854655 1.374593 2.404402 2.363847 2.352911 2.322381 1.797958 2.337915 2.500469 1.525925 1.147467 1.515092 1.246034 1.414322 1.146230 1.534623 1.581512 1.620989 1.118811 1.588635 1.406284 1.422053 1.483796 1.343903 1.173165 1.535545 1.533511 1.071414 1.276338 1.546435 1.703969 1.745415 2.176362 2.432345 1.889504 2.018942 2.224110 2.145882 2.201060 1.982502 3.359347 2.689433 2.829965 2.673941 2.657393 2.358999 2.912988 3.022152 2.810514 2.652309 2.612760 2.917194 2.593921 2.955447 2.963435 2.869652 2.980987 3.000311 2.934128 2.756068 2.717310 2.644042 2.756991 2.740793 2.689128 2.800320 2.690917 2.669731 2.978379 3.818574 4.805693 5.135794 16.522696 16.529402 16.561308 34.758113 57.406328 57.404906 57.388611 57.390404 57.384931 80.072001 105.855349 105.844079 561.701694 8.580404897068D+02 PT961.900S Mon Mar 5 08:04:26 2018 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 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1.14677 1.17084 1.22660 1.36406 1.44578 1.56547 1.64537 5.91317 5.91501 5.93219 8.66177 22.35490 22.48158 22.53419 22.58093 22.61726 31.49307 41.43160 41.50781 217.53460 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.67873 -18.82190 -18.77867 -14.01431 -10.04710 -9.95539 -9.94908 -9.93612 -9.93019 -9.15738 -6.98287 -6.96970 -6.96946 -1.02710 -0.94749 -0.85933 -0.76091 -0.69789 -0.67021 -0.60167 -0.57143 -0.53712 -0.46453 -0.45282 -0.44610 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0.12780 0.16618 -0.01972 -0.02018 0.10830 -0.66279 0.10563 -0.25029 1.33689 -0.64496 0.16625 -1.09139 0.04235 0.03877 0.20832 -0.63313 -0.57835 -0.13577 -0.22275 0.21842 -0.17172 0.20881 0.36309 0.20463 -0.56190 -0.21998 0.05206 0.30883 -0.29237 0.00368 0.01082 -0.01216 -0.00186 -0.01018 -0.02083 -0.02935 -0.06548 0.03386 0.00672 -0.01267 0.00638 -0.00032 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22405 0.97382 1.01263 1.07862 0.92969 1.79287 1.79501 1.79965 0.22861 0.22850 0.22813 0.79179 0.81856 0.87746 0.79614 0.83506 0.93072 1.13237 0.85939 0.95391 0.88924 1.22542 1.00639 1.21210 0.46303 0.22636 0.45216 1.13256 0.85914 0.98000 0.84817 1.03354 1.29292 1.04461 0.28180 0.44830 0.30566 1.15924 0.83117 0.81750 0.70212 0.88241 0.92388 1.23822 0.04979 0.08114 0.42234 1.17434 0.81427 0.73613 0.61114 0.87401 0.87891 0.88046 0.09093 0.10828 0.12483 1.17429 0.81421 0.73513 0.65907 0.81016 0.92597 0.91763 0.04726 0.17345 0.18299 1.17430 0.81439 0.73533 0.69442 0.93565 0.79825 0.94095 0.22492 0.09529 0.22243 1.17454 0.81403 0.74206 0.76058 0.81508 0.84938 0.89981 0.16885 0.19753 0.15119 1.17475 0.81395 0.81967 0.21326 0.79317 0.81027 0.80099 0.12010 0.08340 0.13543 0.51201 0.23478 0.51192 0.26414 0.51024 0.24499 0.50814 0.26350 0.51365 0.25498 0.51005 0.28247 0.51296 0.24826 0.50987 0.21134 0.51212 0.23163 0.47173 0.14381 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 C C C C C H H H H H H H H H H -0.085122 -0.420375 -0.226695 -0.107812 -0.293296 -0.440169 -0.635922 -0.573055 0.235027 0.253212 0.223938 0.244771 0.228366 0.231377 0.207480 0.238774 0.278797 0.256249 0.384456 0.00000 2.68036974e-01 6.43448151e-01 -3.61078672e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6813 1.6355 -0.9178 1.9953 -75.3763 -56.8842 -61.8127 -9.5114 -5.6160 -4.2119 -10.6852 7.8068 2.8784 -9.5114 -5.6160 -4.2119 79.9392 22.2374 9.1948 44.8480 17.6294 -6.1598 20.3273 3.9392 11.8092 -5.5994 -1865.4557 -702.2951 -190.8155 -255.5446 -146.3319 -212.4030 1.5921 -97.4024 9.1184 -397.8271 -324.2196 -149.9636 -5.9619 -17.3759 -63.9384 0 -861.1899662 3.819E-9 5.682E-5 -7.9441843,5.8041847,2.1399996,-7.0715216,-4.1753378,-3.1314605 C01 [X(C5H10Cl1N1O2)] 0.268037 0.6434482 -0.3610787 @ -0.000100941 -0.000090589 -0.000056552 0.000027499 0.000036065 0.000008326 -0.000081394 0.000036163 -0.000081692 -0.000021359 0.000026694 0.000074386 -0.000099801 -0.000115229 -0.000043684 0.000079128 0.000005576 -0.000071651 -0.000024764 0.000052981 -0.000029645 0.000167511 0.000101375 0.000053688 0.000099921 -0.000122668 0.000147243 0.000016233 0.000037922 -0.000011845 0.000030436 0.000023346 0.000000973 -0.000021958 0.000010402 0.000016043 -0.000014994 0.000018487 0.000036807 -0.000002237 -0.000007989 0.000009840 0.000008983 -0.000003902 0.000007815 0.000001009 -0.000005200 0.000016925 -0.000016639 0.000000077 -0.000024253 -0.000026496 -0.000008429 -0.000026946 -0.000020137 0.000004918 -0.000025778 141.512 AuxInfo=1/0/N:7,8,5,6,9,1,4,2,3/CRV:5.3,9.1/rA:19ClOO1NCCCCC3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000265310 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 141.512 0 1 AuxInfo=1/0/N:7,8,5,6,9,1,4,2,3/CRV:5.3,9.1/rA:19ClOO1NCCCCC3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16079.inp" -scrdir="/scratch/" chk=000265310-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 000265310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000238 0.000078 0.031139 0.011601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.149753e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.6816130049 118 268 118 40 40 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 0 141.512 AuxInfo=1/0/N:7,8,5,6,9,1,4,2,3/CRV:5.3,9.1/rA:19ClOO1NCCCCC3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.718365 0.000000 6.561379 2.321901 0.000000 4.145917 2.962347 3.454452 0.000000 2.814981 3.090802 4.423720 1.478617 0.000000 5.206757 2.423820 2.483673 1.474943 2.513670 0.000000 4.907343 4.398968 4.425973 1.474544 2.491758 2.490701 0.000000 1.898429 3.497712 4.923685 2.453294 1.535339 3.626386 3.293902 0.000000 5.483568 1.403875 1.248412 2.483497 3.267021 1.529051 3.693784 3.921675 0.000000 3.005539 2.543308 4.285172 2.124591 1.102709 2.538145 3.370850 2.157638 3.047012 0.000000 2.930469 4.123322 5.386600 2.152808 1.111920 3.206239 2.597714 2.179734 4.229155 1.789607 0.000000 6.163349 3.331506 2.580878 2.113336 3.413730 1.101776 2.516697 4.493102 2.119023 3.590512 3.956000 0.000000 5.337541 2.679472 3.179966 2.168070 2.701944 1.114624 3.129628 4.051196 2.161768 2.387343 3.185710 1.791499 0.000000 4.514725 4.973837 5.194612 2.117271 2.668730 3.424009 1.104177 3.021572 4.457906 3.724887 2.627802 3.570853 4.065190 0.000000 5.360529 5.012549 5.100786 2.175002 2.912251 2.879953 1.116729 3.991253 4.311328 3.666695 2.646243 2.801473 3.170645 1.793274 0.000000 5.830721 4.711264 4.172029 2.125449 3.423945 2.718866 1.104087 4.086324 3.741154 4.220506 3.679214 2.340087 3.544493 1.778866 1.801729 0.000000 2.443525 2.907451 4.380375 2.774810 2.189503 3.655177 3.844317 1.098393 3.503149 2.468962 3.098871 4.550028 4.182996 3.712910 4.673982 4.437382 0.000000 2.434153 4.341699 5.391498 2.737320 2.208644 4.110367 3.103760 1.100175 4.520487 3.097690 2.577929 4.787444 4.688339 2.497452 3.883040 3.814723 1.811675 0.000000 5.269838 0.995941 2.401080 3.844560 3.986392 3.292224 5.245349 4.141005 1.972855 3.450404 5.047556 4.075053 3.597921 5.773396 5.931632 5.452856 3.346628 4.953124 0.000000 C5H10ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.512 AuxInfo=1/0/N:7,8,5,6,9,1,4,2,3/CRV:5.3,9.1/rA:19ClOO1NCCCCC3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s3s6;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.9906798 0.6619708 0.5315863 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= 3081 NPrTT= 15096 LenC2= 2911 LenP2D= 10090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.86D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -860.991303642190 -860.943119378002 0.048184264189 -861.111620758609 -0.168501380607 -860.970543146048 0.141077612561 -861.171804182796 -0.201261036748 -861.189278673481 -0.017474490685 -861.189856429224 -0.000577755743 -861.189914510704 -0.000058081480 -861.189922049289 -0.000007538585 -861.189953643520 -0.000031594231 -861.189953685866 -0.000000042346 -861.189953805538 -0.000000119673 -861.189953862356 -0.000000056817 -861.189953879397 -0.000000017042 -861.189953879800 -0.000000000402 -861.189953879829 -0.000000000029 -861.189953879832 -0.000000000003 -861.189953880 17 8.580405649544e+02 -3.088894970813e+03 8.409828389739e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25680315. IVT= 61972 IEndB= 61972 NGot= 402653184 MDV= 377940482 LenX= 377940482 LenY= 377926117 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= 7021 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= 402652872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25673034. 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= 7021 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= 5.20D-15 1.67D-09 XBig12= 1.23D+02 4.96D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.20D-15 1.67D-09 XBig12= 5.45D+01 2.83D+00. 57 vectors produced by pass 2 Test12= 5.20D-15 1.67D-09 XBig12= 1.46D-01 4.79D-02. 57 vectors produced by pass 3 Test12= 5.20D-15 1.67D-09 XBig12= 7.53D-05 8.53D-04. 33 vectors produced by pass 4 Test12= 5.20D-15 1.67D-09 XBig12= 5.43D-09 9.73D-06. 4 vectors produced by pass 5 Test12= 5.20D-15 1.67D-09 XBig12= 2.71D-13 6.62D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 265 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.626 -6.461 75.469 6.220 0.204 57.794 163.052 -16.580 111.531 24.210 -3.939 96.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT416.200S Mon Mar 5 08:06:21 2018 -100.67872 -18.82190 -18.77867 -14.01430 -10.04711 -9.95540 -9.94907 -9.93611 -9.93019 -9.15737 -6.98286 -6.96969 -6.96945 -1.02710 -0.94749 -0.85933 -0.76090 -0.69789 -0.67021 -0.60167 -0.57143 -0.53712 -0.46453 -0.45282 -0.44610 -0.41812 -0.41033 -0.39215 -0.38749 -0.37005 -0.35937 -0.34995 -0.34433 -0.33211 -0.31879 -0.28765 -0.25003 -0.24557 -0.24483 -0.18038 -0.06547 -0.02001 0.02625 0.07430 0.08250 0.08961 0.09841 0.11593 0.12367 0.13032 0.14227 0.15328 0.16323 0.16904 0.18374 0.19852 0.20649 0.22006 0.23647 0.25844 0.26249 0.27471 0.31206 0.31721 0.32091 0.33492 0.36134 0.37553 0.38748 0.40613 0.41824 0.42965 0.46586 0.48524 0.55743 0.58603 0.61770 0.65136 0.65965 0.69866 0.71915 0.73994 0.74605 0.76527 0.79297 0.83540 0.85069 0.85937 0.87912 0.89037 0.94650 0.96676 0.98671 1.06130 1.07788 1.09219 1.09751 1.11564 1.14676 1.17084 1.22660 1.36405 1.44580 1.56545 1.64540 5.91315 5.91502 5.93220 8.66177 22.35490 22.48159 22.53418 22.58092 22.61727 31.49309 41.43160 41.50781 217.53461 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 C C C C C H H H H H H H H H H -0.085147 -0.420391 -0.226664 -0.107843 -0.293188 -0.440382 -0.635769 -0.573084 0.235014 0.253205 0.223920 0.244803 0.228423 0.231351 0.207474 0.238747 0.278794 0.256260 0.384476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O O N C C C C C -0.085147 -0.035915 -0.226664 -0.107843 0.183937 0.032844 0.041803 -0.038030 0.235014 0.00000 -4.12055032e-01 5.91639956e-01 3.10946223e-01 9.86264408e+01 -6.46131422e+00 7.54692626e+01 6.22007863e+00 2.04494775e-01 5.77942477e+01 -11.5956 -1.9166 0.0029 0.0029 0.0033 5.2444 21.3121 42.0374 54.1737 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 21.2370 41.9689 53.9973 93.7665 139.6772 164.4405 201.9706 249.2919 323.3647 354.8979 401.8426 436.8434 530.2363 606.2872 658.8341 688.7209 772.1522 820.8769 837.9148 946.8028 1002.0907 1042.1382 1058.2510 1077.7350 1104.5775 1118.4938 1184.7714 1245.1731 1259.4453 1270.0601 1313.9015 1321.4063 1356.1032 1369.3826 1434.5729 1449.1541 1458.2715 1468.1578 1474.2171 1481.7513 1670.5630 2886.1743 2911.1105 2946.7110 3030.4009 3064.9334 3075.0631 3084.0813 3091.6472 3157.8974 3507.9134 12.2304 7.2529 2.6171 2.8629 3.0173 1.6729 1.8139 5.6602 4.9240 3.1829 2.7424 2.0240 3.6971 1.5003 5.0320 2.9635 1.1396 6.0235 4.4909 2.1278 1.4421 1.8885 2.7756 2.5872 1.2331 1.5783 1.5053 1.2797 1.5652 1.9048 1.5878 1.5989 1.4114 1.3210 1.1240 1.0945 1.1003 1.0881 1.0482 1.0541 8.6124 1.0546 1.0694 1.0686 1.0766 1.0629 1.0885 1.0995 1.0918 1.1117 1.0639 0.0032 0.0075 0.0045 0.0148 0.0347 0.0267 0.0436 0.2073 0.3034 0.2362 0.2609 0.2276 0.6124 0.3249 1.2869 0.8282 0.4003 2.3914 1.8577 1.1238 0.8532 1.2084 1.8314 1.7706 0.8864 1.1634 1.2449 1.1690 1.4628 1.8103 1.6150 1.6449 1.5292 1.4595 1.3628 1.3542 1.3787 1.3819 1.3422 1.3636 14.1612 5.1757 5.3394 5.4670 5.8252 5.8827 6.0643 6.1619 6.1484 6.5317 7.7137 1.4495 1.1327 0.4968 3.1788 1.2441 1.4032 2.5449 1.3803 8.6282 7.9091 3.9777 3.9692 36.7825 94.1023 75.2792 94.8952 11.0565 23.2688 12.1910 18.6819 6.9680 38.2960 104.5927 113.3149 5.9090 35.0137 1.1628 8.1264 16.3738 1.4656 13.8012 34.7757 6.7314 2.6735 6.5167 6.6975 3.1881 20.4959 13.6187 11.4844 260.0900 116.6877 75.9540 55.5899 32.4634 14.8579 9.6774 18.2472 17.7473 14.6574 22.2125 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.05 -0.01 -0.12 -0.16 -0.09 0.50 0.38 0.10 -0.49 -0.03 0.02 0.09 0.00 0.02 0.02 -0.01 -0.02 0.12 -0.07 0.01 0.04 -0.08 0.00 -0.02 0.08 0.00 0.01 0.04 0.04 0.05 0.03 0.03 -0.03 -0.02 -0.03 0.16 0.04 -0.07 0.10 -0.09 0.01 0.01 -0.06 0.03 0.02 -0.09 -0.03 0.06 -0.11 0.00 0.01 -0.11 -0.01 -0.05 -0.04 -0.08 0.38 0.17 0.18 0.00 -0.29 -0.10 0.01 -0.15 0.21 -0.03 0.02 -0.16 0.01 0.01 -0.16 0.01 0.02 -0.06 0.09 0.08 -0.19 -0.12 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