Gaussian 09 GINC-KIMIK2075 CBGUSER 000202686 EM64L-G09RevD.01 7-Nov-2017 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 221.61979999999988 0 1 AuxInfo=1/0/N:14,9,11,13,8,10,7,6,12,1,5,4,3,2/CRV:2.3,4.3,6.3,7.3,8.3,9.3,11.2,12.1/rA:24ClSOO1N2C3C3CC3C3CC3C3CHHHHHHHHHH/rB:;;;;s2;s6;s2;s6;s5s7;s1s8;s3s4s7;s5s9;s3;s8;s8;s9;s10;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1835.inp" -scrdir="/scratch/" chk=000202686.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 000202686 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 13 14 14 14 11 6 8 12 14 12 10 13 7 9 10 12 11 15 16 13 17 18 19 20 21 22 23 24 1.7992 1.7696 1.821 1.3775 1.4591 1.2108 1.3535 1.3605 1.3982 1.3943 1.4167 1.4803 1.5094 1.1116 1.1106 1.4057 1.0906 1.1027 1.1082 1.1075 1.0984 1.0932 1.0944 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 12 10 2 2 7 6 6 10 2 2 2 11 11 15 6 6 13 5 5 7 1 1 1 8 8 19 3 3 4 5 5 9 3 3 3 22 22 23 2 3 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 14 13 7 9 9 10 12 12 11 15 16 15 16 16 13 17 17 7 18 18 8 19 20 19 20 20 4 7 7 9 21 21 22 23 24 23 24 24 103.1849 115.669 118.4063 121.2555 118.5207 120.1262 118.0263 124.3563 117.5964 109.3234 106.203 111.0025 111.977 112.4259 105.7046 118.2423 121.3022 120.4542 122.4805 117.0205 120.4982 108.0186 107.1591 107.088 112.8894 112.9269 108.443 121.9621 111.2738 126.7641 122.7132 115.9321 121.3545 108.7507 102.5501 110.3506 112.3774 110.7381 111.7504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 8 8 6 6 6 14 14 12 12 12 13 13 10 10 2 2 9 9 2 2 7 7 6 6 12 12 6 6 10 10 2 2 2 15 15 15 16 16 16 6 6 17 17 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 6 6 8 8 8 12 12 14 14 14 10 10 13 13 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 7 9 11 15 16 4 7 22 23 24 7 18 9 21 10 12 10 12 13 17 13 17 5 18 5 18 3 4 3 4 1 19 20 1 19 20 1 19 20 5 21 5 21 -78.7656 104.8221 -75.987 163.024 48.5996 0.3326 -179.6393 -75.367 165.4596 46.2845 0.2998 -179.3892 -0.6333 179.524 -177.0576 1.2335 -0.7022 177.5888 176.8517 -2.7181 0.3975 -179.1722 0.3589 -179.9626 -178.0493 1.6292 8.2825 -171.6878 -173.4197 6.61 -177.1529 -58.8528 64.6126 -59.7413 58.5588 -177.9758 59.0955 177.3957 -59.139 0.2888 -179.8768 179.8624 -0.3033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5751 LenP2D= 18692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.00D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00193 0.00509 0.00616 0.01432 0.01797 0.01977 0.02012 0.02028 0.02087 0.02091 0.02209 0.02656 0.04236 0.05129 0.05570 0.05976 0.06108 0.07180 0.10203 0.10542 0.11152 0.13641 0.14937 0.15789 0.15973 0.16006 0.16009 0.16035 0.16124 0.16399 0.18157 0.20905 0.22365 0.22960 0.23273 0.23450 0.24516 0.24805 0.25127 0.25193 0.25995 0.27971 0.30524 0.31213 0.32498 0.32825 0.32947 0.33244 0.33379 0.33866 0.34189 0.34269 0.34402 0.34727 0.35079 0.38016 0.39814 0.41535 0.44836 0.47214 0.50198 0.51535 0.53102 0.75912 0.92526 RFO step: Lambda=-1.80925770D-07. 1 2 3 0.00204080 0.00000321 0.00000000 0.00000304 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.59588 3.49956 3.60543 2.63036 2.80927 2.37082 2.56917 2.58180 2.69387 2.67635 2.69643 2.82971 2.87512 2.08311 2.07555 2.66933 2.06609 2.06960 2.07731 2.07843 2.07006 2.08326 2.07615 2.08304 1.77506 2.01347 2.03727 2.18509 2.03623 2.05584 2.05560 2.22087 2.00574 1.91856 1.82279 1.87440 1.95089 1.97721 1.91213 2.09256 2.09099 2.09951 2.17515 2.03499 2.07299 1.89800 1.84098 1.83813 1.97167 1.96779 1.93728 2.14358 1.97686 2.16147 2.14986 2.02623 2.10706 1.92096 1.82745 1.91889 1.94344 1.90954 1.94234 -1.43112 1.83126 -1.33337 2.85446 0.82484 0.05850 -3.13546 -1.04082 -3.13126 1.06383 0.01227 -3.11752 -0.00302 3.12931 -3.02089 0.07065 -0.00133 3.09022 3.03975 -0.08517 0.00969 -3.11522 -0.01018 3.11937 -3.10785 0.02171 0.64033 -2.55425 -2.55009 0.53851 -3.13547 -1.09794 1.11598 -1.11972 0.91781 3.13173 1.05077 3.08830 -0.98096 -0.00789 -3.13980 3.11694 -0.01497 0.00007 -0.00009 0.00001 0.00005 -0.00004 -0.00005 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00007 -0.00003 0.00001 0.00003 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00002 -0.00001 -0.00005 0.00008 -0.00003 0.00003 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00007 0.00006 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00063 -0.00056 0.00031 0.00017 -0.00001 -0.00008 -0.00008 0.00000 0.00012 0.00004 0.00010 0.00017 -0.00023 0.00003 0.00003 -0.00012 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00010 0.00001 0.00031 -0.00003 -0.00018 0.00000 0.00042 -0.00042 -0.00008 -0.00019 -0.00003 0.00018 0.00013 -0.00005 0.00020 -0.00023 0.00003 0.00004 -0.00001 -0.00004 -0.00001 -0.00026 -0.00025 0.00016 0.00018 0.00012 -0.00001 0.00015 -0.00010 -0.00007 0.00008 0.00000 -0.00014 0.00009 0.00009 -0.00009 0.00007 -0.00002 0.00212 0.00114 0.00064 0.00057 0.00073 -0.00009 0.00074 -0.00321 -0.00308 -0.00315 0.00004 0.00023 -0.00021 0.00034 -0.00121 -0.00142 -0.00020 -0.00042 0.00099 0.00094 0.00004 0.00000 0.00017 -0.00003 0.00034 0.00014 -0.00216 -0.00131 -0.00236 -0.00151 -0.00042 -0.00066 -0.00022 -0.00060 -0.00084 -0.00040 -0.00041 -0.00065 -0.00021 0.00018 -0.00040 0.00022 -0.00036 0.00004 0.00006 0.00004 -0.00002 -0.00007 0.00000 0.00008 -0.00001 -0.00004 -0.00004 -0.00008 0.00008 0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00040 -0.00002 -0.00009 -0.00024 0.00028 -0.00009 0.00012 -0.00011 -0.00001 0.00002 0.00005 -0.00015 -0.00005 0.00008 0.00005 0.00002 -0.00010 0.00008 -0.00002 -0.00002 0.00004 -0.00008 0.00002 -0.00003 0.00006 -0.00003 0.00004 0.00008 -0.00018 0.00009 0.00006 0.00006 -0.00011 0.00001 0.00003 -0.00002 -0.00009 0.00006 0.00000 -0.00054 -0.00003 -0.00001 0.00002 0.00001 0.00022 -0.00008 -0.00058 -0.00050 -0.00051 0.00026 0.00067 -0.00023 0.00006 0.00023 0.00021 -0.00026 -0.00028 -0.00019 -0.00003 0.00029 0.00045 -0.00001 -0.00044 0.00001 -0.00042 0.00228 0.00197 0.00226 0.00196 -0.00009 -0.00008 0.00001 -0.00005 -0.00004 0.00005 0.00003 0.00004 0.00013 -0.00004 -0.00034 -0.00020 -0.00051 0.00067 -0.00050 0.00035 0.00015 -0.00008 -0.00009 -0.00001 -0.00002 0.00008 0.00000 0.00002 0.00025 -0.00021 0.00001 0.00001 -0.00010 0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00039 0.00008 -0.00007 0.00007 0.00025 -0.00027 0.00012 0.00031 -0.00043 -0.00006 -0.00015 -0.00018 0.00013 0.00021 0.00000 0.00022 -0.00033 0.00010 0.00002 -0.00003 0.00000 -0.00009 -0.00024 -0.00027 0.00022 0.00015 0.00016 0.00007 -0.00004 -0.00001 -0.00002 0.00014 -0.00011 -0.00013 0.00012 0.00007 -0.00018 0.00014 -0.00002 0.00158 0.00110 0.00063 0.00059 0.00074 0.00013 0.00066 -0.00378 -0.00358 -0.00366 0.00029 0.00091 -0.00045 0.00040 -0.00098 -0.00121 -0.00046 -0.00070 0.00080 0.00091 0.00033 0.00045 0.00016 -0.00046 0.00035 -0.00028 0.00012 0.00066 -0.00009 0.00044 -0.00052 -0.00074 -0.00021 -0.00065 -0.00088 -0.00035 -0.00038 -0.00061 -0.00008 0.00014 -0.00075 0.00002 -0.00087 3.59655 3.49906 3.60578 2.63050 2.80919 2.37073 2.56916 2.58179 2.69395 2.67636 2.69645 2.82996 2.87491 2.08312 2.07556 2.66923 2.06614 2.06960 2.07730 2.07842 2.07004 2.08328 2.07617 2.08303 1.77468 2.01355 2.03720 2.18516 2.03648 2.05557 2.05572 2.22118 2.00531 1.91850 1.82264 1.87422 1.95103 1.97742 1.91213 2.09278 2.09066 2.09962 2.17516 2.03496 2.07300 1.89792 1.84073 1.83786 1.97189 1.96793 1.93744 2.14365 1.97682 2.16146 2.14984 2.02637 2.10694 1.92083 1.82756 1.91895 1.94327 1.90967 1.94233 -1.42954 1.83237 -1.33274 2.85504 0.82558 0.05863 -3.13480 -1.04461 -3.13484 1.06018 0.01257 -3.11662 -0.00347 3.12971 -3.02188 0.06944 -0.00179 3.08952 3.04054 -0.08425 0.01002 -3.11477 -0.01002 3.11891 -3.10750 0.02143 0.64044 -2.55359 -2.55019 0.53896 -3.13599 -1.09868 1.11577 -1.12038 0.91693 3.13139 1.05038 3.08769 -0.98104 -0.00775 -3.14055 3.11696 -0.01584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000029 0.009108 0.002041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.010357e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 9 10 11 11 13 14 14 14 11 6 8 12 14 12 10 13 7 9 10 12 11 15 16 13 17 18 19 20 21 22 23 24 1.9029 1.8519 1.9079 1.3919 1.4866 1.2546 1.3595 1.3662 1.4255 1.4163 1.4269 1.4974 1.5214 1.1023 1.0983 1.4125 1.0933 1.0952 1.0993 1.0999 1.0954 1.1024 1.0987 1.1023 -DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 12 10 2 2 7 6 6 10 2 2 2 11 11 15 6 6 13 5 5 7 1 1 1 8 8 19 3 3 4 5 5 9 3 3 3 22 22 23 2 3 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 14 13 7 9 9 10 12 12 11 15 16 15 16 16 13 17 17 7 18 18 8 19 20 19 20 20 4 7 7 9 21 21 22 23 24 23 24 24 101.7036 115.3631 116.7271 125.1966 116.6672 117.791 117.7774 127.2467 114.9202 109.9254 104.438 107.3953 111.778 113.2858 109.5571 119.8949 119.805 120.2932 124.6267 116.5961 118.7738 108.7476 105.4801 105.3172 112.9682 112.7459 110.9981 122.8183 113.2658 123.8429 123.1778 116.0945 120.7255 110.0631 104.7049 109.944 111.3509 109.4083 111.288 -DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 8 8 6 6 6 14 14 12 12 12 13 13 10 10 2 2 9 9 2 2 7 7 6 6 12 12 6 6 10 10 2 2 2 15 15 15 16 16 16 6 6 17 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 6 6 8 8 8 12 12 14 14 14 10 10 13 13 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 7 9 11 15 16 4 7 22 23 24 7 18 9 21 10 12 10 12 13 17 13 17 5 18 5 18 3 4 3 4 1 19 20 1 19 20 1 19 20 5 21 5 -81.9973 104.9237 -76.3965 163.5482 47.2598 3.3517 -179.6486 -59.6347 -179.4082 60.9533 0.7031 -178.6209 -0.1731 179.2961 -173.0844 4.048 -0.076 177.0565 174.1646 -4.8797 0.5555 -178.4889 -0.5834 178.7269 -178.0666 1.2437 36.6879 -146.3479 -146.1096 30.8546 -179.6494 -62.9073 63.941 -64.1553 52.5868 179.4351 60.2044 176.9465 -56.2052 -0.4518 -179.8973 178.5878 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22406 0.97373 1.01219 1.08041 0.92391 1.79676 1.80239 1.78939 0.22797 0.22759 0.22842 0.84558 0.91612 0.75336 0.83397 0.96818 0.67386 0.74101 1.22738 0.97754 1.00681 1.07570 0.84858 1.78901 1.81347 1.79522 0.21222 0.20857 0.21173 0.58369 0.89355 0.65586 0.23489 0.89617 0.53624 1.13239 0.85922 0.95099 0.89021 1.05463 1.13062 1.24922 0.21205 0.33391 0.47346 1.13245 0.85921 0.97316 0.83980 1.24852 1.13738 1.02410 0.38724 0.24613 0.36427 1.15976 0.83033 0.89229 0.73710 1.15671 0.92868 0.83938 0.29192 -0.12277 0.27446 1.17435 0.81384 0.74800 0.58356 0.88461 0.94522 0.78595 0.01496 0.06177 0.19478 1.17429 0.81379 0.75359 0.44592 0.91775 0.90041 0.81778 -0.16212 -0.05025 0.17759 1.17431 0.81414 0.72162 0.74221 0.91774 0.90686 0.83979 0.24067 0.11582 0.14095 1.17438 0.81398 0.75834 0.50986 0.91746 0.93643 0.77235 -0.02807 0.12875 0.22459 1.17443 0.81399 0.76620 0.55967 0.90873 0.91924 0.74931 0.17269 0.15213 0.19333 1.17440 0.81408 0.73228 0.75956 0.90465 0.92638 0.79307 0.21593 0.13787 0.11943 1.17449 0.81376 0.80172 0.20195 0.81141 0.93073 0.75936 0.06281 0.08687 0.16043 1.17445 0.81414 0.77256 0.49622 0.90855 0.91983 0.74807 0.15643 0.12814 0.20558 1.17434 0.81428 0.75319 0.66852 0.90896 0.75340 0.98317 0.16819 0.07940 0.20224 0.50398 0.21652 0.50119 0.20914 0.51152 0.21859 0.50736 0.20916 0.50593 0.21860 0.50807 0.21635 0.51364 0.23492 0.51426 0.24372 0.51505 0.25189 0.51064 0.23475 -2.1896 0.4940 1.2350 2.5620 -105.6926 -89.4456 -103.3935 9.8664 -3.0975 2.0608 -6.1821 10.0650 -3.8829 9.8664 -3.0975 2.0608 75.9949 -46.3495 120.0790 22.4022 -45.4459 62.8385 56.2779 -41.4877 46.4521 -6.2822 -2685.1502 -1675.9976 -937.8354 144.6531 -412.0367 264.9180 205.0433 -398.1417 242.0436 -686.6647 -637.5602 -457.8845 120.1815 -131.8087 80.6633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.61979999999988 AuxInfo=1/0/N:14,9,11,13,8,10,7,6,12,1,5,4,3,2/CRV:2.3,4.3,6.3,7.3,8.3,9.3,11.2,12.1/rA:24ClSOO1N2C3C3CC3C3CC3C3CHHHHHHHHHH/rB:;;;;s2;s6;s2;s6;s5s7;s1s8;s3s4s7;s5s9;s3;s8;s8;s9;s10;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.546936 0.000000 5.261790 3.131862 0.000000 7.358656 4.546104 2.324720 0.000000 7.100480 4.710318 4.811419 4.213768 0.000000 5.119422 1.851887 3.010631 3.701232 2.867340 0.000000 5.826456 2.916309 2.413773 2.430791 2.467589 1.425535 0.000000 2.792249 1.907913 3.077481 5.142883 5.534776 2.915997 3.688959 0.000000 5.548165 2.790973 4.386392 4.820961 2.444193 1.416265 2.433230 3.817452 0.000000 6.765995 4.201143 3.615413 2.875820 1.359545 2.442144 1.426887 4.949556 2.750866 0.000000 1.902860 2.816639 4.363781 6.278252 5.717499 3.459159 4.441094 1.521448 3.837412 5.454353 0.000000 6.161833 3.415712 1.391925 1.254584 3.760777 2.618849 1.497420 3.920432 3.863515 2.465533 5.025453 0.000000 6.531412 4.120857 5.087496 4.988943 1.366232 2.448527 2.785212 5.037946 1.412548 2.320711 4.993451 4.270664 0.000000 6.106057 4.344780 1.486600 2.724928 6.123821 4.466430 3.775988 4.125522 5.856470 4.839229 5.501718 2.433138 6.521873 0.000000 3.024621 2.429823 3.518191 5.700151 6.556195 3.832308 4.562192 1.102334 4.783446 5.898994 2.185045 4.554413 6.058750 4.245334 0.000000 3.008095 2.469702 2.295791 4.456354 5.266926 2.937557 3.282134 1.098332 4.010578 4.504735 2.200531 3.268228 5.032703 3.323331 1.797790 0.000000 5.432834 2.880782 5.120744 5.793367 3.422064 2.177263 3.430695 3.898903 1.093327 3.843411 3.647116 4.779605 2.179151 6.576581 4.775100 4.359054 0.000000 7.499785 5.085449 3.868410 2.563274 2.093081 3.433553 2.177121 5.730232 3.845814 1.095183 6.334787 2.615588 3.303055 4.844824 6.629884 5.135221 4.938028 0.000000 2.438411 3.057991 5.201378 7.072153 6.313863 3.983232 5.158567 2.197373 4.164854 6.175468 1.099264 5.822623 5.407730 6.321356 2.525866 3.125341 3.690450 7.127244 0.000000 2.436448 3.064580 4.470055 6.105983 4.912595 3.087965 4.041115 2.195106 3.183235 4.824906 1.099856 4.872614 4.164640 5.758239 3.114880 2.564552 3.061282 5.734535 1.812333 0.000000 7.115405 4.973683 6.170025 6.043239 2.093592 3.446578 3.880327 5.871566 2.185500 3.298551 5.611204 5.363090 1.095427 7.611975 6.889941 5.955335 2.523772 4.177894 5.902007 4.711504 0.000000 6.645714 5.229599 2.133009 2.678560 6.242493 5.045659 4.115374 4.932619 6.367614 4.919023 6.189889 2.719210 6.835751 1.102414 5.158544 3.999335 7.188378 4.699527 7.098087 6.321677 7.916818 0.000000 5.579253 4.470224 2.060629 3.789667 6.850490 4.918183 4.474176 3.861996 6.299681 5.634920 5.227923 3.310883 7.104828 1.098652 3.759699 3.098913 6.896495 5.747073 6.020616 5.655366 8.173234 1.817767 0.000000 6.933973 4.548959 2.131419 2.735810 6.475202 4.791063 4.115701 4.696439 6.191049 5.180076 6.157024 2.726895 6.874047 1.102296 4.710803 4.071999 6.892443 5.158234 6.864623 6.455824 7.965663 1.799439 1.816987 0.000000 0.6151440 0.3577685 0.2712461 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= 169 169 170 170 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5692 LenP2D= 18338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.08D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1411.16134712378 -1411.11919214425 0.042154979533 -1411.27223208285 -0.153039938601 -1411.27415201452 -0.001919931673 -1411.36410425053 -0.089952236008 -1411.36651728770 -0.002413037170 -1411.36695456885 -0.000437281143 -1411.36706924290 -0.000114674058 -1411.36707465920 -0.000005416298 -1411.36705082775 0.000023831450 -1411.36705098741 -0.000000159662 -1411.36705093471 0.000000052704 -1411.36705120178 -0.000000267067 -1411.36705123137 -0.000000029589 -1411.36705123305 -0.000000001686 -1411.36705123329 -0.000000000235 -1411.36705123329 -0.000000000002 -1411.36705123331 -0.000000000019 -1411.36705123 18 1.407338590138e+03 -5.532050030834e+03 1.612744100295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.61466608e-01 1.94373435e-01 4.85886791e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.020209146 -0.001030065 -0.032357962 -0.024641429 0.028931667 0.041883624 -0.000706276 -0.009551939 -0.004612407 0.040713171 -0.054104522 -0.010284259 0.012884638 0.000455175 -0.003656249 -0.002669957 -0.000051384 -0.002208640 0.014255360 -0.010113423 -0.006087688 -0.010051629 -0.014613675 -0.014089004 0.009591526 0.011925520 0.000993513 0.003307897 -0.003080144 -0.001728288 0.012637313 0.015619169 0.017583918 -0.023208790 0.041514986 0.005901671 0.004061563 0.004252363 0.000099671 -0.005390694 -0.000084076 0.004669410 0.003339028 0.004514214 -0.000283730 -0.000292616 0.006329349 0.003291865 -0.002069085 0.000313586 0.000531920 -0.003520596 0.003397957 0.001579567 0.002128504 -0.005027743 -0.000723748 -0.002241691 -0.003213587 0.002630998 -0.001186848 -0.001388424 -0.000129848 -0.002297065 -0.005618392 -0.004505557 -0.005170143 -0.004865326 0.000191329 0.000736966 -0.004511285 0.001309894 0.054104522 0.014023602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1411.39449363496 -1411.39453548679 -0.000041851832 -1411.39428460350 0.000250883294 -1411.39428403547 0.000000568026 -1411.39428497954 -0.000000944066 -1411.39428508105 -0.000000101513 -1411.39428523671 -0.000000155656 -1411.39428524023 -0.000000003524 -1411.39428524048 -0.000000000251 -1411.39428524051 -0.000000000026 -1411.39428524049 0.000000000020 -1411.39428524 11 1.406435633309e+03 -5.456918646894e+03 1.575710859639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22403 0.97401 1.01244 1.08140 0.93004 1.79596 1.80213 1.78917 0.22838 0.22792 0.22890 0.83126 0.90924 0.74472 0.84685 0.98062 0.71852 0.74107 1.22731 0.97836 1.00729 1.08041 0.86466 1.78762 1.81255 1.79444 0.21264 0.20866 0.21211 0.56109 0.88147 0.64058 0.27764 0.92979 0.56468 1.13241 0.85927 0.95160 0.89676 1.06339 1.10674 1.24329 0.23931 0.32098 0.46112 1.13255 0.85913 0.97774 0.86216 1.20548 1.14499 1.01996 0.38074 0.28411 0.36433 1.15982 0.83027 0.89617 0.75152 1.14088 0.92711 0.84011 0.28519 -0.12122 0.28234 1.17448 0.81389 0.74535 0.61445 0.84858 0.92717 0.77136 0.05445 0.05851 0.20124 1.17434 0.81385 0.75421 0.47557 0.90750 0.89106 0.80854 -0.16992 -0.09529 0.18299 1.17438 0.81417 0.72406 0.75639 0.89621 0.91728 0.81823 0.22224 0.14113 0.13575 1.17441 0.81402 0.75899 0.51405 0.90700 0.93579 0.76827 -0.04801 0.13807 0.22241 1.17445 0.81399 0.76861 0.54871 0.89336 0.93057 0.74895 0.16814 0.16443 0.20303 1.17451 0.81410 0.73748 0.75011 0.88324 0.92420 0.76617 0.20969 0.14281 0.11862 1.17459 0.81380 0.80056 0.28451 0.79350 0.91299 0.74634 0.06917 0.07976 0.16920 1.17446 0.81415 0.77331 0.49443 0.90540 0.91810 0.74903 0.15871 0.11891 0.20792 1.17438 0.81432 0.75277 0.67406 0.92346 0.72066 0.98265 0.17816 0.07211 0.20179 0.50761 0.21891 0.50277 0.18014 0.51056 0.22619 0.51096 0.20458 0.50918 0.21690 0.51027 0.21328 0.51447 0.23325 0.50896 0.24094 0.51274 0.25368 0.50920 0.23982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl S O O N C C C C C C C C C H H H H H H H H H H -0.069432 0.217629 -0.274861 -0.231178 0.007808 -0.209487 0.257145 -0.599842 -0.184998 -0.414258 -0.520923 0.155576 -0.314421 -0.494352 0.273482 0.317093 0.263251 0.284456 0.273926 0.276447 0.252271 0.250099 0.233583 0.250985 0.00000 -8.35392566e-01 1.67740179e-01 2.45584109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1234 0.4264 0.6242 2.2539 -106.9220 -86.2681 -105.3037 10.8838 -6.0452 5.3401 -7.4240 13.2298 -5.8058 10.8838 -6.0452 5.3401 84.7111 -69.2364 109.5623 22.7260 -44.7845 61.5232 58.8235 -44.1024 26.7402 -4.8949 -2901.0840 -1788.1679 -956.9781 237.4056 -454.1091 350.8829 262.4358 -429.7887 259.6619 -739.0211 -687.5459 -499.9093 143.6181 -166.1597 111.6897 0 -1411.3942852 6.466E-9 4.319E-5 -5.5195791,9.836038,-4.3164588,8.0918145,-4.4944469,3.9702 C01 [X(C9H10Cl1N1O2S1)] -0.8353926 0.1677402 0.2455841 @ -0.000040018 -0.000014488 -0.000056206 0.000062450 0.000000442 0.000020443 -0.000037355 -0.000030489 -0.000016204 -0.000024987 0.000048014 0.000008649 -0.000006408 0.000018351 -0.000014169 -0.000114958 0.000097936 0.000056434 -0.000000973 0.000126722 0.000010054 0.000011400 0.000020710 -0.000059234 0.000095345 -0.000058217 -0.000069735 -0.000035493 -0.000037612 -0.000031777 0.000052410 -0.000020395 0.000102724 0.000084286 -0.000137343 -0.000020516 0.000001705 -0.000011978 0.000052199 0.000019831 0.000035464 0.000010618 -0.000006497 -0.000013935 0.000007743 0.000008240 -0.000033588 0.000002932 -0.000029774 0.000002225 0.000028181 0.000012577 -0.000000877 0.000017977 -0.000018539 -0.000000220 -0.000007879 -0.000001203 -0.000003838 -0.000017469 -0.000032233 0.000015983 -0.000022516 0.000001216 0.000006705 -0.000013981 -0.000001100 -0.000016580 0.000003484 0.000000076 0.000007009 0.000008248 221.61979999999988 AuxInfo=1/0/N:14,9,11,13,8,10,7,6,12,1,5,4,3,2/CRV:2.3,4.3,6.3,7.3,8.3,9.3,11.2,12.1/rA:24ClSOO1N2C3C3CC3C3CC3C3CHHHHHHHHHH/rB:;;;;s2;s6;s2;s6;s5s7;s1s8;s3s4s7;s5s9;s3;s8;s8;s9;s10;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000202686 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.61979999999988 0 1 AuxInfo=1/0/N:14,9,11,13,8,10,7,6,12,1,5,4,3,2/CRV:2.3,4.3,6.3,7.3,8.3,9.3,11.2,12.1/rA:24ClSOO1N2C3C3CC3C3CC3C3CHHHHHHHHHH/rB:;;;;s2;s6;s2;s6;s5s7;s1s8;s3s4s7;s5s9;s3;s8;s8;s9;s10;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2672.inp" -scrdir="/scratch/" chk=000202686-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 000202686 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 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 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| 0.000166 0.000055 0.056073 0.019980 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.002669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1063.3778785789 176 400 176 60 60 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.61979999999988 AuxInfo=1/0/N:14,9,11,13,8,10,7,6,12,1,5,4,3,2/CRV:2.3,4.3,6.3,7.3,8.3,9.3,11.2,12.1/rA:24ClSOO1N2C3C3CC3C3CC3C3CHHHHHHHHHH/rB:;;;;s2;s6;s2;s6;s5s7;s1s8;s3s4s7;s5s9;s3;s8;s8;s9;s10;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.546937 0.000000 5.261791 3.131862 0.000000 7.358657 4.546104 2.324720 0.000000 7.100480 4.710318 4.811419 4.213768 0.000000 5.119422 1.851887 3.010631 3.701232 2.867340 0.000000 5.826457 2.916309 2.413774 2.430790 2.467588 1.425535 0.000000 2.792249 1.907913 3.077482 5.142883 5.534775 2.915997 3.688959 0.000000 5.548166 2.790973 4.386392 4.820960 2.444192 1.416266 2.433230 3.817452 0.000000 6.765996 4.201143 3.615413 2.875819 1.359545 2.442145 1.426887 4.949556 2.750866 0.000000 1.902860 2.816639 4.363781 6.278252 5.717498 3.459159 4.441095 1.521448 3.837412 5.454353 0.000000 6.161834 3.415712 1.391924 1.254584 3.760777 2.618849 1.497420 3.920431 3.863515 2.465533 5.025452 0.000000 6.531413 4.120856 5.087496 4.988942 1.366231 2.448527 2.785212 5.037946 1.412548 2.320711 4.993451 4.270664 0.000000 6.106057 4.344780 1.486600 2.724928 6.123821 4.466430 3.775988 4.125522 5.856470 4.839228 5.501718 2.433138 6.521873 0.000000 3.024622 2.429823 3.518192 5.700152 6.556195 3.832308 4.562193 1.102335 4.783446 5.898994 2.185046 4.554413 6.058751 4.245335 0.000000 3.008096 2.469702 2.295791 4.456354 5.266926 2.937557 3.282135 1.098333 4.010578 4.504735 2.200531 3.268227 5.032703 3.323330 1.797790 0.000000 5.432834 2.880782 5.120744 5.793367 3.422063 2.177264 3.430695 3.898903 1.093327 3.843411 3.647116 4.779605 2.179151 6.576582 4.775101 4.359055 0.000000 7.499786 5.085449 3.868410 2.563274 2.093081 3.433554 2.177121 5.730232 3.845813 1.095182 6.334787 2.615588 3.303054 4.844824 6.629885 5.135221 4.938029 0.000000 2.438411 3.057991 5.201378 7.072153 6.313863 3.983231 5.158567 2.197372 4.164854 6.175468 1.099264 5.822623 5.407730 6.321356 2.525865 3.125341 3.690450 7.127244 0.000000 2.436448 3.064580 4.470055 6.105983 4.912595 3.087965 4.041116 2.195105 3.183236 4.824906 1.099856 4.872614 4.164640 5.758240 3.114881 2.564553 3.061283 5.734535 1.812332 0.000000 7.115405 4.973683 6.170025 6.043239 2.093591 3.446579 3.880327 5.871566 2.185500 3.298552 5.611204 5.363090 1.095428 7.611975 6.889941 5.955336 2.523772 4.177894 5.902007 4.711504 0.000000 6.645715 5.229599 2.133009 2.678560 6.242493 5.045659 4.115375 4.932620 6.367615 4.919023 6.189890 2.719210 6.835752 1.102414 5.158545 3.999335 7.188378 4.699528 7.098087 6.321678 7.916819 0.000000 5.579254 4.470224 2.060629 3.789668 6.850490 4.918183 4.474177 3.861996 6.299681 5.634920 5.227923 3.310883 7.104827 1.098652 3.759700 3.098912 6.896495 5.747073 6.020615 5.655367 8.173234 1.817767 0.000000 6.933973 4.548959 2.131418 2.735811 6.475202 4.791063 4.115701 4.696439 6.191049 5.180075 6.157023 2.726894 6.874047 1.102295 4.710803 4.071998 6.892444 5.158234 6.864622 6.455824 7.965663 1.799439 1.816986 0.000000 C9H10ClNO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.61979999999988 AuxInfo=1/0/N:14,9,11,13,8,10,7,6,12,1,5,4,3,2/CRV:2.3,4.3,6.3,7.3,8.3,9.3,11.2,12.1/rA:24ClSOO1N2C3C3CC3C3CC3C3CHHHHHHHHHH/rB:;;;;s2;s6;s2;s6;s5s7;s1s8;s3s4s7;s5s9;s3;s8;s8;s9;s10;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6151441 0.3577684 0.2712460 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= 6328 NPrTT= 31198 LenC2= 5692 LenP2D= 18338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.08D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1411.18495340792 -1411.08479354690 0.100159861024 -1411.27186624121 -0.187072694319 -1411.28755260497 -0.015686363750 -1411.39076358777 -0.103210982807 -1411.39361059850 -0.002847010727 -1411.39415418738 -0.000543588882 -1411.39432052438 -0.000166337002 -1411.39432930225 -0.000008777864 -1411.39425486081 0.000074441441 -1411.39425378747 0.000001073336 -1411.39425515193 -0.000001364464 -1411.39425521931 -0.000000067378 -1411.39425533523 -0.000000115919 -1411.39425533870 -0.000000003472 -1411.39425533898 -0.000000000278 -1411.39425533902 -0.000000000042 -1411.39425533900 0.000000000026 -1411.39425534 18 1.406435845301e+03 -5.456919100263e+03 1.575711121043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093500. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.28D-15 1.33D-09 XBig12= 2.88D+02 9.34D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.28D-15 1.33D-09 XBig12= 1.47D+02 3.55D+00. 72 vectors produced by pass 2 Test12= 9.28D-15 1.33D-09 XBig12= 6.88D-01 8.29D-02. 72 vectors produced by pass 3 Test12= 9.28D-15 1.33D-09 XBig12= 8.41D-04 2.79D-03. 60 vectors produced by pass 4 Test12= 9.28D-15 1.33D-09 XBig12= 1.37D-07 3.86D-05. 10 vectors produced by pass 5 Test12= 9.28D-15 1.33D-09 XBig12= 1.04D-11 3.22D-07. 3 vectors produced by pass 6 Test12= 9.28D-15 1.33D-09 XBig12= 1.67D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 361 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.204 13.611 154.517 9.476 0.550 98.286 299.001 24.488 281.772 30.817 1.790 187.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1035.300S Tue Nov 7 13:32:36 2017 -100.69232 -88.10733 -18.82819 -18.77817 -14.02415 -10.05096 -9.98099 -9.96862 -9.96521 -9.96353 -9.96319 -9.96174 -9.94825 -9.94380 -9.17087 -7.70806 -6.99656 -6.98317 -6.98281 -5.73172 -5.72682 -5.71650 -1.02818 -0.94887 -0.89234 -0.79089 -0.77552 -0.73435 -0.71739 -0.67902 -0.64898 -0.60933 -0.58613 -0.56179 -0.53259 -0.48836 -0.47049 -0.46091 -0.44782 -0.43817 -0.42304 -0.41915 -0.40195 -0.39396 -0.39158 -0.38592 -0.36663 -0.36317 -0.35788 -0.34351 -0.32243 -0.31405 -0.28002 -0.27688 -0.26968 -0.25842 -0.25758 -0.24647 -0.22525 -0.21831 -0.11090 -0.08765 -0.04376 -0.03626 -0.00978 0.01153 0.02807 0.06367 0.07239 0.09203 0.10694 0.11283 0.12252 0.13275 0.14232 0.14395 0.15228 0.15445 0.16809 0.17707 0.18226 0.19291 0.20492 0.21375 0.22909 0.23771 0.24541 0.25252 0.25489 0.26864 0.28081 0.28536 0.29539 0.29758 0.30182 0.32084 0.33121 0.34154 0.34444 0.35128 0.36618 0.38506 0.39170 0.40080 0.41022 0.41997 0.42550 0.44585 0.46017 0.47564 0.48542 0.51546 0.52006 0.56919 0.58787 0.59508 0.61144 0.61683 0.64988 0.65731 0.67190 0.68602 0.69360 0.70634 0.72632 0.73441 0.77616 0.79799 0.81315 0.83132 0.84041 0.86074 0.86773 0.89609 0.91465 0.95180 0.98080 0.99465 1.00425 1.02702 1.03126 1.05847 1.08519 1.10437 1.12232 1.13342 1.19852 1.20718 1.22657 1.25614 1.33161 1.46294 1.63559 1.70434 5.13325 5.15854 5.20667 5.89722 5.89937 5.91866 7.45277 8.65183 22.26998 22.45641 22.48195 22.48977 22.54278 22.57202 22.60024 22.63371 22.70599 31.49322 41.48083 41.52963 191.70623 217.52130 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl S O O N C C C C C C C C C H H H H H H H H H H -0.069426 0.217643 -0.274867 -0.231179 0.007784 -0.209569 0.257415 -0.599770 -0.185147 -0.414207 -0.520917 0.155434 -0.314418 -0.494336 0.273488 0.317066 0.263267 0.284455 0.273929 0.276433 0.252264 0.250098 0.233588 0.250972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S O O N C C C C C C C C C -0.069426 0.217643 -0.274867 -0.231179 0.007784 -0.209569 0.257415 -0.009216 0.078120 -0.129752 0.029445 0.155434 -0.062153 0.240322 0.00000 6.81794924e-01 2.54595612e-01 5.07064836e-01 1.62203773e+02 1.36113537e+01 1.54516682e+02 9.47580227e+00 5.49885134e-01 9.82857387e+01 -11.7638 -10.6142 -5.0437 -0.0023 -0.0015 -0.0014 26.9370 31.9559 38.7191 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5191 31.8609 38.5640 76.8357 91.6403 106.4253 115.0970 138.8967 191.2469 192.9031 220.4246 257.6566 291.2731 302.5879 334.7672 398.5709 413.3405 494.5855 547.5610 628.1360 665.1229 667.2449 691.0913 701.9202 761.6462 773.5154 787.5950 852.7358 902.1881 943.1501 971.7848 977.4689 1010.6698 1054.1372 1067.7706 1092.6998 1107.4743 1111.3882 1150.9377 1174.9978 1215.8555 1231.9339 1256.2328 1277.3169 1286.1286 1298.1504 1386.3347 1421.1500 1444.6844 1451.7390 1457.5629 1457.8248 1462.7053 1517.0870 1547.7968 1615.0392 3010.4156 3054.4825 3066.6145 3116.1814 3136.6044 3142.4749 3151.4305 3154.3000 3160.7028 3173.6569 7.2839 8.9902 5.7191 2.2920 2.3045 2.7400 1.6725 4.1679 4.9302 4.6548 6.2171 5.9974 9.2216 6.8772 4.3508 4.3602 9.9194 5.3902 5.5577 9.0352 7.2481 5.2278 7.2537 6.8537 2.4854 1.4712 4.8092 1.3155 7.7572 1.5168 1.3814 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