Gaussian 09 GINC-KIMIK2070 CBGUSER 000103436 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 229.6633999999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,7,1,6,4,5,3,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21ClSSO1O1NC3C3C3C3C3CC3HHHHHHHH/rB:;s1;s2;s2;s2s3;s2;s7;s7;s8;s9;s6;s10s11;s8;s9;s12;s12;s12;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18125.inp" -scrdir="/scratch/" chk=000103436.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 3 4 5 6 7 6 12 8 9 10 14 11 15 13 19 13 20 16 17 18 21 2.0316 1.4588 1.4583 1.735 1.7459 1.7343 1.4855 1.3948 1.3949 1.3949 1.086 1.3949 1.0867 1.3948 1.0862 1.395 1.0861 1.0948 1.0939 1.093 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 1 2 2 3 2 2 8 7 7 10 7 7 11 8 8 13 9 9 13 6 6 6 16 16 17 10 10 11 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 5 6 7 6 7 7 6 3 12 12 8 9 9 10 14 14 11 15 15 13 19 19 13 20 20 16 17 18 17 18 18 11 21 21 119.3593 108.4944 108.7486 110.0127 106.5503 102.318 97.7552 110.3515 117.122 113.647 119.9969 120.0034 119.9997 120.0043 121.5526 118.443 119.9987 120.8565 119.1448 119.998 120.0229 119.9791 120.0003 120.003 119.9966 111.7607 110.3562 111.345 109.6188 107.7199 105.8342 119.9991 120.008 119.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 4 4 5 5 7 7 4 4 5 5 6 6 1 1 2 2 2 3 3 3 2 2 9 9 2 2 8 8 7 7 14 14 7 7 15 15 8 8 19 19 9 9 20 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 6 6 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 3 12 3 12 3 12 8 9 8 9 8 9 2 12 16 17 18 16 17 18 10 14 10 14 11 15 11 15 13 19 13 19 13 20 13 20 11 21 11 21 10 21 10 21 -77.2849 54.8328 54.9394 -172.9428 167.884 -59.9983 5.353 -174.577 -124.5136 55.5564 119.9983 -59.9318 -166.1149 59.9989 -87.8482 149.8954 32.6722 42.7569 -79.4995 163.2774 -179.9247 0.1644 0.0054 -179.9055 179.9344 -0.0905 0.0044 179.9795 -0.016 -179.9804 179.8976 -0.0667 -0.0035 179.9922 -179.979 0.0167 0.0169 -179.9901 179.9813 -0.0258 -0.0071 179.9999 179.9972 0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 5671 NPrTT= 27322 LenC2= 5079 LenP2D= 16166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.13D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00657 0.00908 0.01061 0.01777 0.02116 0.02154 0.02156 0.02157 0.02157 0.02158 0.02170 0.02178 0.03020 0.07080 0.07291 0.08055 0.10145 0.11047 0.11853 0.13483 0.15784 0.15987 0.16000 0.16002 0.16006 0.16072 0.16169 0.16762 0.18592 0.20539 0.22003 0.22039 0.22638 0.24646 0.24996 0.25901 0.30201 0.30701 0.33848 0.34385 0.34443 0.34692 0.34897 0.35260 0.35268 0.35282 0.35409 0.35524 0.42201 0.42428 0.46323 0.46452 0.46523 0.48853 0.59005 0.90621 RFO step: Lambda=-8.79245946D-07. 1 2 3 0.00278481 0.00000261 0.00000000 0.00000187 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 4.57231 3.08015 3.06253 3.93162 3.57214 3.12383 2.77980 2.65528 2.65479 2.67259 2.06891 2.67147 2.06688 2.67434 2.06875 2.67458 2.06816 2.08475 2.09275 2.08610 2.06958 2.16460 1.82919 1.88999 1.78134 1.91071 1.86293 1.88955 2.04588 1.94896 2.22661 2.04892 2.06012 2.17412 2.04570 2.10615 2.13104 2.04363 2.11894 2.12062 2.09699 2.08652 2.09967 2.09962 2.08293 2.10062 1.90585 1.93977 1.88565 1.90551 1.90427 1.92237 2.10628 2.08856 2.08834 -2.69603 0.78712 -0.41991 3.06324 1.58465 -1.21539 -0.17545 2.95994 -2.58217 0.55322 1.78560 -1.36220 -1.55038 1.18758 -2.66951 1.51051 -0.60042 0.85737 -1.24580 2.92645 3.13297 0.01684 -0.00197 -3.11811 -3.13592 0.00552 -0.00102 3.14042 0.00523 -3.13306 3.12097 -0.01732 0.00076 -3.13670 -3.14068 0.00505 -0.00561 3.13833 3.13265 -0.00660 0.00250 -3.14143 3.13992 -0.00401 0.00036 -0.00024 -0.00001 -0.00028 0.00002 0.00003 0.00007 -0.00001 -0.00007 -0.00005 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00005 0.00011 -0.00002 0.00003 0.00019 -0.00010 -0.00009 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00004 0.00004 0.00005 0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00009 -0.00009 0.00002 0.00003 0.00000 -0.00004 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00037 -0.00016 -0.00025 -0.00024 0.00042 -0.00002 0.00010 -0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00003 0.00006 0.00000 0.00019 -0.00067 0.00017 0.00031 0.00008 -0.00019 0.00031 0.00005 0.00082 -0.00085 -0.00015 0.00026 -0.00010 0.00006 -0.00006 0.00001 0.00005 0.00009 -0.00014 0.00001 -0.00003 0.00003 0.00003 -0.00009 0.00006 -0.00034 0.00013 -0.00013 0.00038 -0.00023 0.00018 -0.00004 0.00002 0.00002 0.00026 0.00038 0.00030 0.00042 0.00045 0.00057 0.00086 0.00080 0.00038 0.00032 0.00008 0.00002 -0.00077 -0.00050 -0.00036 -0.00069 -0.00090 -0.00050 -0.00084 -0.00105 0.00001 -0.00004 0.00007 0.00002 0.00006 0.00019 0.00000 0.00012 -0.00011 -0.00008 -0.00006 -0.00003 -0.00002 -0.00006 -0.00015 -0.00019 0.00009 0.00011 0.00006 0.00008 -0.00002 -0.00005 0.00002 0.00000 0.00158 -0.00027 -0.00019 -0.00180 0.00001 -0.00046 0.00029 -0.00005 -0.00015 -0.00013 0.00000 0.00001 0.00006 0.00000 -0.00003 -0.00011 -0.00001 -0.00005 -0.00008 -0.00001 -0.00002 -0.00016 0.00021 -0.00001 0.00008 0.00094 -0.00139 0.00029 0.00072 -0.00035 0.00009 -0.00012 -0.00009 0.00021 -0.00009 0.00000 0.00009 -0.00016 0.00023 -0.00007 -0.00003 0.00003 0.00000 0.00003 -0.00004 0.00001 0.00013 0.00013 0.00022 -0.00038 -0.00013 0.00004 0.00004 -0.00002 -0.00002 0.00113 -0.00009 0.00109 -0.00013 0.00164 0.00042 0.00217 0.00245 0.00157 0.00185 0.00174 0.00201 -0.00207 -0.00069 0.00029 0.00060 0.00033 -0.00123 -0.00092 -0.00118 0.00027 0.00031 -0.00002 0.00001 -0.00057 -0.00010 -0.00027 0.00020 0.00028 0.00001 0.00024 -0.00002 0.00032 0.00033 -0.00015 -0.00014 -0.00023 -0.00025 0.00003 0.00002 -0.00008 -0.00006 -0.00009 -0.00008 0.00139 -0.00064 -0.00035 -0.00205 -0.00023 -0.00004 0.00027 0.00005 -0.00019 -0.00015 0.00000 0.00003 0.00002 0.00001 -0.00002 -0.00013 -0.00001 -0.00007 -0.00011 0.00005 -0.00003 0.00003 -0.00046 0.00016 0.00039 0.00101 -0.00158 0.00061 0.00077 0.00047 -0.00076 -0.00027 0.00017 0.00010 -0.00003 -0.00006 0.00010 -0.00011 0.00032 -0.00021 -0.00002 0.00000 0.00003 0.00006 -0.00013 0.00007 -0.00022 0.00025 0.00009 0.00000 -0.00036 0.00022 0.00000 0.00000 0.00000 0.00139 0.00028 0.00139 0.00029 0.00209 0.00099 0.00303 0.00325 0.00195 0.00217 0.00182 0.00203 -0.00284 -0.00118 -0.00007 -0.00009 -0.00057 -0.00173 -0.00175 -0.00223 0.00028 0.00026 0.00004 0.00003 -0.00051 0.00009 -0.00028 0.00032 0.00017 -0.00006 0.00018 -0.00005 0.00030 0.00027 -0.00030 -0.00033 -0.00014 -0.00014 0.00009 0.00010 -0.00010 -0.00011 -0.00007 -0.00008 4.57370 3.07950 3.06219 3.92956 3.57192 3.12380 2.78008 2.65533 2.65460 2.67244 2.06892 2.67150 2.06691 2.67434 2.06873 2.67445 2.06815 2.08468 2.09264 2.08615 2.06955 2.16462 1.82872 1.89016 1.78173 1.91172 1.86135 1.89015 2.04665 1.94943 2.22585 2.04865 2.06029 2.17423 2.04567 2.10609 2.13114 2.04352 2.11926 2.12041 2.09697 2.08651 2.09970 2.09968 2.08280 2.10070 1.90564 1.94002 1.88574 1.90551 1.90391 1.92259 2.10629 2.08856 2.08833 -2.69464 0.78741 -0.41852 3.06353 1.58674 -1.21440 -0.17241 2.96319 -2.58022 0.55539 1.78742 -1.36016 -1.55322 1.18640 -2.66958 1.51042 -0.60100 0.85564 -1.24755 2.92422 3.13325 0.01710 -0.00193 -3.11808 -3.13644 0.00561 -0.00130 3.14075 0.00539 -3.13312 3.12115 -0.01736 0.00107 -3.13642 -3.14098 0.00472 -0.00576 3.13819 3.13274 -0.00650 0.00240 -3.14154 3.13985 -0.00409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000063 0.007513 0.002785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.332041e-06 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 1 2 2 2 2 3 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 3 4 5 6 7 6 12 8 9 10 14 11 15 13 19 13 20 16 17 18 21 2.4196 1.6299 1.6206 2.0805 1.8903 1.6531 1.471 1.4051 1.4049 1.4143 1.0948 1.4137 1.0937 1.4152 1.0947 1.4153 1.0944 1.1032 1.1074 1.1039 1.0952 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 6 1 2 2 3 2 2 8 7 7 10 7 7 11 8 8 13 9 9 13 6 6 6 16 16 17 10 10 11 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 5 6 7 6 7 7 6 3 12 12 8 9 9 10 14 14 11 15 15 13 19 19 13 20 20 16 17 18 17 18 18 11 21 21 124.0222 104.8047 108.2887 102.0633 109.4754 106.7381 108.2632 117.2202 111.667 127.5755 117.3944 118.0365 124.5681 117.2102 120.6734 122.0996 117.0914 121.4062 121.5025 120.1488 119.5486 120.3023 120.2995 119.3432 120.3569 109.1974 111.1404 108.0399 109.1779 109.1065 110.1438 120.6812 119.6659 119.6528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 5 7 7 4 4 5 5 6 6 1 1 2 2 2 3 3 3 2 2 9 9 2 2 8 8 7 7 14 14 7 7 15 15 8 8 19 19 9 9 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 6 6 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 3 12 3 12 3 12 8 9 8 9 8 9 2 12 16 17 18 16 17 18 10 14 10 14 11 15 11 15 13 19 13 19 13 20 13 20 11 21 11 21 10 21 10 -154.4709 45.0987 -24.0589 175.5107 90.7938 -69.6366 -10.0524 169.5921 -147.9476 31.6969 102.3074 -78.0481 -88.8301 68.0432 -152.9514 86.5457 -34.4018 49.1237 -71.3792 167.6733 179.5059 0.9646 -0.113 -178.6543 -179.675 0.3164 -0.0584 179.9331 0.2994 -179.5111 178.8183 -0.9922 0.0438 -179.7195 -179.9476 0.2891 -0.3216 179.8128 179.4874 -0.3781 0.1435 -179.9909 179.9044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.6633999999999 AuxInfo=1/0/N:12,13,10,11,8,9,7,1,6,4,5,3,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21ClSSO1O1NC3C3C3C3C3CC3HHHHHHHH/rB:;s1;s2;s2;s2s3;s2;s7;s7;s8;s9;s6;s10s11;s8;s9;s12;s12;s12;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.458470 0.000000 2.031642 2.847944 0.000000 5.150262 1.458839 3.378270 0.000000 4.825388 1.458329 3.164102 2.518147 0.000000 2.843624 1.734987 1.734276 2.596952 2.620822 0.000000 5.456364 1.745916 4.280686 2.610312 2.574006 2.711247 0.000000 6.569632 2.725545 5.350709 2.919792 3.674070 3.780857 1.394785 0.000000 5.532224 2.725691 4.743415 3.895052 3.110637 3.193217 1.394854 2.415894 0.000000 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0.23408 -4.2943 3.6420 -2.7083 6.2482 -90.1394 -102.8033 -100.1227 -1.0893 -0.8996 3.1732 7.5491 -5.1149 -2.4342 -1.0893 -0.8996 3.1732 -228.9359 5.3531 -16.7499 -77.0025 -4.6822 -12.5333 -64.9189 7.1610 3.1878 -12.0381 -3613.7768 -862.0726 -479.1358 -224.0961 54.1677 -115.4688 5.7668 -24.4083 26.0643 -754.2071 -705.1089 -220.2537 19.2729 -13.4756 -26.9406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.6633999999999 AuxInfo=1/0/N:12,13,10,11,8,9,7,6,4,5,3,2;1/E:(3,4)(5,6)(9,10);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1;/rA:21Cl0SS1O1O1NC3C3C3C3C3CC3HHHHHHHH/rB:;;s2;s2;s2s3;s2;s7;s7;s8;s9;s6;s10s11;s8;s9;s12;s12;s12;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.454012 0.000000 2.419563 3.194915 0.000000 5.864422 1.629943 4.405414 0.000000 4.614435 1.620623 3.240496 2.870379 0.000000 3.330729 2.080523 1.653062 2.952682 2.892115 0.000000 4.315648 1.890297 4.116187 2.857211 2.870954 3.188586 0.000000 5.358189 2.826970 5.240976 3.072687 4.073165 4.052161 1.405114 0.000000 3.769752 2.836067 4.190395 4.133292 3.194061 3.795419 1.404854 2.487564 0.000000 5.859535 4.141965 6.247418 4.478856 5.220512 5.226593 2.406625 1.414273 2.850682 0.000000 4.468017 4.146616 5.403876 5.254165 4.574907 5.029641 2.404374 2.847712 1.413680 2.459677 0.000000 3.947207 2.958438 2.803956 3.248561 4.180418 1.471008 3.668781 4.068323 4.480524 5.160653 5.484742 0.000000 5.470922 4.657938 6.311365 5.390567 5.420004 5.628377 2.767678 2.452228 2.453683 1.415197 1.415329 5.771038 0.000000 6.024424 2.927658 5.558313 2.566795 4.350295 4.142039 2.177737 1.094822 3.467650 2.200998 3.941970 3.949254 3.457477 0.000000 3.287036 2.956140 3.678910 4.481171 2.802877 3.692836 2.184331 3.471982 1.093748 3.944274 2.193325 4.662163 3.453706 4.358617 0.000000 4.298215 3.896433 3.015174 4.094795 4.944269 2.109067 4.752840 5.162733 5.487374 6.226776 6.492301 1.103202 6.812672 4.993592 5.562504 0.000000 3.582540 3.395107 3.194475 3.850581 4.670367 2.136662 3.512250 3.779201 4.172287 4.631927 4.950686 1.107436 5.146587 3.830752 4.480364 1.801707 0.000000 4.928856 2.855318 3.669160 2.578030 4.275966 2.094816 3.651208 3.771859 4.737596 4.965556 5.722963 1.103916 5.815250 3.369752 5.073999 1.798040 1.813025 0.000000 6.813928 5.000761 7.187397 5.056229 6.175791 6.054761 3.404583 2.173867 3.945390 1.094737 3.451164 5.792375 2.182805 2.536109 5.038989 6.820520 5.234959 5.468633 0.000000 4.573311 5.006798 5.848022 6.238902 5.191336 5.747635 3.401138 3.942126 2.170853 3.451236 1.094425 6.292436 2.183249 5.036382 2.521609 7.239853 5.722028 6.647241 4.355329 0.000000 6.214999 5.753108 7.288010 6.446708 6.478272 6.664712 3.862850 3.441605 3.442374 2.176324 2.176302 6.736944 1.095172 4.363786 4.357311 7.750306 6.026225 6.793727 2.509622 2.510277 0.000000 0.6576905 0.4400269 0.3282046 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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5671 NPrTT= 27322 LenC2= 5086 LenP2D= 15967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.11D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 167 167 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1731.25799328890 -1730.62015964587 0.637833643035 -1731.44279046945 -0.822630823582 -1731.70437036579 -0.261579896337 -1731.73983954711 -0.035469181318 -1731.77490033382 -0.035060786718 -1731.77698880791 -0.002088474088 -1731.77753738379 -0.000548575879 -1731.77756532393 -0.000027940143 -1731.77757180710 -0.000006483166 -1731.77764494576 -0.000073138661 -1731.77764381372 0.000001132041 -1731.77764535250 -0.000001538783 -1731.77764534088 0.000000011626 -1731.77764544270 -0.000000101818 -1731.77764544573 -0.000000003037 -1731.77764544614 -0.000000000409 -1731.77764544618 -0.000000000035 -1731.77764544615 0.000000000024 -1731.77764545 19 1.728193597304e+03 -6.440866842693e+03 1.807753128055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 402653184 MDV= 296905473 LenX= 296905473 LenY= 296876132 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68950149e+00 1.43288555e+00 -1.06552571e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.037426567 0.081060875 -0.002532242 -0.040636657 0.091355986 -0.021101920 0.012175694 -0.079815908 0.016556685 0.013105684 -0.125934676 -0.114299551 0.033139263 -0.030517663 0.160389076 -0.002197869 0.040564814 -0.025385161 -0.041653198 0.026978762 -0.012635666 0.002698105 -0.013080218 -0.010152723 0.009106968 0.006321563 0.011632928 -0.007317003 -0.002785598 -0.003802915 -0.001217776 0.007038947 0.005783431 -0.006337291 -0.003210530 -0.003387049 -0.011203324 0.004561512 -0.001753008 0.005779170 -0.005235805 -0.002227786 0.005756590 0.000979633 0.003033351 0.004575925 -0.003851252 -0.004831945 0.004421916 0.003876179 0.003952998 -0.008248802 -0.002670038 0.001591660 -0.003266988 -0.003063839 -0.003619736 -0.000433963 0.004640076 0.003511763 -0.005673011 0.002787179 -0.000722189 0.160389076 0.037436864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1731.90423729343 -1731.90426569633 -0.000028402899 -1731.90425367449 0.000012021842 -1731.90426630418 -0.000012629687 -1731.90437245468 -0.000106150509 -1731.90437227954 0.000000175149 -1731.90437203160 0.000000247937 -1731.90437266026 -0.000000628657 -1731.90437301410 -0.000000353841 -1731.90437302065 -0.000000006550 -1731.90437302228 -0.000000001633 -1731.90437302265 -0.000000000367 -1731.90437302266 -0.000000000018 -1731.90437302272 -0.000000000051 -1731.90437302269 0.000000000024 -1731.90437302 15 1.726169169133e+03 -6.344404321486e+03 1.761504841241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 402653184 MDV= 296905473 LenX= 296905473 LenY= 296876132 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.673831 -88.303784 -88.176304 -18.795113 -18.793615 -14.096341 -9.982119 -9.962023 -9.953723 -9.951910 -9.947147 -9.945938 -9.945146 -9.151091 -7.896246 -7.772955 -6.976231 -6.964347 -6.963599 -5.916755 -5.914136 -5.912622 -5.797171 -5.793218 -5.780818 -0.991749 -0.906877 -0.891070 -0.823371 -0.734777 -0.726481 -0.718663 -0.690441 -0.655294 -0.589170 -0.582368 -0.555864 -0.508497 -0.478082 -0.453406 -0.450953 -0.443794 -0.432776 -0.425172 -0.417295 -0.410486 -0.392764 -0.366905 -0.356760 -0.349333 -0.344932 -0.310096 -0.278202 -0.275924 -0.267812 -0.265989 -0.264729 -0.260529 -0.256833 -0.251160 -0.226331 -0.149448 -0.144186 -0.099100 -0.076906 -0.053548 -0.020352 -0.012957 0.002061 0.062530 0.087426 0.091129 0.097140 0.105654 0.116730 0.130710 0.134024 0.140585 0.156225 0.183740 0.190433 0.209371 0.220645 0.231425 0.243838 0.257749 0.281686 0.300919 0.309835 0.316781 0.326395 0.337805 0.345830 0.360767 0.364622 0.370360 0.386867 0.395532 0.411779 0.433126 0.438385 0.447679 0.457476 0.470600 0.503645 0.519998 0.540040 0.555365 0.558759 0.569656 0.581562 0.583796 0.593751 0.617598 0.623500 0.641495 0.665998 0.677903 0.693484 0.713432 0.730575 0.740549 0.765621 0.785564 0.794607 0.831056 0.861526 0.883045 0.899399 0.916480 0.918630 0.959754 0.967690 0.980541 1.014504 1.058176 1.090570 1.096623 1.130832 1.202656 1.223955 1.301787 1.402572 1.453695 1.505066 5.041771 5.048883 5.066263 5.073797 5.079681 5.151809 5.890114 5.913793 5.930867 7.167252 7.361174 8.563063 22.240364 22.488832 22.492818 22.516089 22.594820 22.634613 22.732796 31.344767 41.403469 41.414119 191.366756 191.599147 217.413904 137.017487 121.097810 121.096796 29.118644 29.118759 22.049003 15.953742 15.957701 15.954812 15.954733 15.956045 15.956163 15.955962 21.399992 18.405130 18.398323 20.482306 20.497955 20.498948 17.465939 17.473269 17.477163 17.458073 17.464226 17.480258 2.608886 2.859165 2.130248 1.543206 1.911443 2.312627 1.634057 2.694451 2.473047 1.503910 1.880519 2.013991 1.363119 1.619082 1.815798 1.696841 1.690134 1.204399 1.354737 1.327345 2.385228 1.357422 1.071177 1.493752 1.825237 1.389768 1.961855 2.110757 1.543579 1.509259 2.145178 2.143045 2.045817 2.129599 2.267875 2.378789 2.673736 2.962415 2.327157 1.411056 2.445431 2.574677 2.737606 2.738471 1.761124 1.343801 1.375342 1.307172 1.193358 1.221120 1.319604 1.444589 0.989096 1.184097 1.309740 0.956160 1.299039 1.503270 1.382949 1.267077 1.397295 1.785707 1.676294 2.128353 1.833881 1.724236 1.668799 1.631684 1.758699 2.088333 1.813969 1.768132 2.306263 2.234991 2.273680 1.758487 2.253256 2.275507 2.721552 2.464082 2.587563 2.720009 2.356672 2.286970 2.551471 2.553488 3.181344 2.332804 2.368894 2.109285 2.754423 2.868217 2.930342 2.857404 3.116761 3.010076 2.891574 2.728772 2.746148 2.846479 2.821735 2.840226 2.824441 2.970875 2.904335 3.188630 3.077278 2.940897 3.127454 3.155955 2.695069 2.636536 2.680497 2.636352 3.394928 2.691042 2.898254 4.837507 3.150623 4.518714 13.859749 13.855621 13.851380 13.833279 13.859621 13.896410 16.521239 16.529598 16.530218 29.600078 29.731062 34.690054 57.407951 57.397895 57.403057 57.405927 57.394622 57.395148 57.382528 80.073444 105.855305 105.853545 494.988258 495.358897 561.562911 1.726169169133D+03 PT2520S 2017-07-29T20:55:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S S O O N C C C C C C C H H H H H H H H -0.113477 1.092903 0.388275 -0.530243 -0.512721 -0.669301 -0.102881 -0.288492 -0.197684 -0.198427 -0.204664 -0.563339 -0.221774 0.295012 0.283529 0.265785 0.272821 0.259573 0.248810 0.248871 0.247424 0.00000 -14.09634 -9.98212 -9.96202 -9.95372 -9.95191 -9.94715 -9.94594 -9.94515 -9.15109 -7.89625 -7.77295 -6.97623 -6.96435 -6.96360 -5.91675 -5.91414 -5.91262 -5.79717 -5.79322 -5.78082 -0.99175 -0.90688 -0.89107 -0.82337 -0.73478 -0.72648 -0.71866 -0.69044 -0.65529 -0.58917 -0.58237 -0.55586 -0.50850 -0.47808 -0.45341 -0.45095 -0.44379 -0.43278 -0.42517 -0.41729 -0.41049 -0.39276 -0.36690 -0.35676 -0.34933 -0.34493 -0.31010 -0.27820 -0.27592 -0.26781 -0.26599 -0.26473 -0.26053 -0.25683 -0.25116 -0.22633 -0.14945 -0.14419 -0.09910 -0.07691 -0.05355 -0.02035 -0.01296 0.00206 0.06253 0.08743 0.09113 0.09714 0.10565 0.11673 0.13071 0.13402 0.14059 0.15623 0.18374 0.19043 0.20937 0.22065 0.23143 0.24384 0.25775 0.28169 0.30092 0.30984 0.31678 0.32640 0.33780 0.34583 0.36077 0.36462 0.37036 0.38687 0.39553 0.41178 0.43313 0.43838 0.44768 0.45748 0.47060 0.50365 0.52000 0.54004 0.55536 0.55876 0.56966 0.58156 0.58380 0.59375 0.61760 0.62350 0.64149 0.66600 0.67790 0.69348 0.71343 0.73057 0.74055 0.76562 0.78556 0.79461 0.83106 0.86153 0.88304 0.89940 0.91648 0.91863 0.95975 0.96769 0.98054 1.01450 1.05818 1.09057 1.09662 1.13083 1.20266 1.22395 1.30179 1.40257 1.45370 1.50507 5.04177 5.04888 5.06626 5.07380 5.07968 5.15181 5.89011 5.91379 5.93087 7.16725 7.36117 8.56306 22.24036 22.48883 22.49282 22.51609 22.59482 22.63461 22.73280 31.34477 41.40347 41.41412 191.36676 191.59915 217.41390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 0.74386 1.22400 0.97418 1.01354 1.07665 0.95833 1.79701 1.78745 1.80150 0.22940 0.23054 0.22916 0.83041 0.70114 0.88826 0.96145 0.79349 1.04433 0.74109 1.22728 0.97875 1.00457 1.14937 0.59318 1.79730 1.79698 1.79594 0.20984 0.20957 0.20826 0.69607 0.69339 0.69762 0.49662 0.44583 0.27663 0.74127 1.22701 0.98143 1.00565 1.15158 0.84102 1.79433 1.78894 1.80477 0.21251 0.21346 0.20979 0.62961 0.55795 0.78314 0.54118 0.43417 0.62544 1.13288 0.85886 0.98338 1.01613 1.22524 1.00300 1.02333 0.49230 0.37842 0.40471 1.13290 0.85883 0.98663 1.01829 1.18502 1.20609 0.85530 0.46677 0.48451 0.30044 1.15980 0.83062 0.85522 0.86176 0.96815 0.98402 0.92889 0.39679 0.36644 0.20422 1.17448 0.81391 0.75346 0.58900 0.78955 0.85551 0.91791 0.01676 0.09179 0.06113 1.17439 0.81408 0.75650 0.54485 0.87612 0.86375 0.87244 -0.00599 0.19709 0.16068 1.17440 0.81405 0.75963 0.53892 0.91655 0.82126 0.87064 0.12261 0.05981 0.14770 1.17443 0.81416 0.75855 0.52431 0.89446 0.83250 0.87362 0.10305 0.08657 0.14182 1.17443 0.81415 0.76010 0.52358 0.87656 0.84821 0.87504 -0.00270 0.18336 0.14521 1.17427 0.81445 0.74002 0.68713 0.96656 0.97246 0.74364 0.20550 0.19825 0.05038 1.17445 0.81416 0.76086 0.52864 0.90995 0.83615 0.84793 0.14165 0.14179 0.05723 0.50608 0.20207 0.50591 0.19828 0.50433 0.23176 0.50420 0.23579 0.50343 0.22228 0.51332 0.24048 0.51280 0.23696 0.51376 0.24347 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S S O O N C C C C C C C H H H H H H H H -0.284693 0.981697 0.456750 -0.518257 -0.494803 -0.555914 -0.063504 -0.253904 -0.225575 -0.203450 -0.197948 -0.552668 -0.212809 0.291848 0.295810 0.263913 0.260009 0.274296 0.246206 0.250233 0.242763 0.00000 -1.44985478e+00 7.02106990e-01 -1.23645362e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6852 1.7846 -3.1428 5.1616 -84.8713 -115.6689 -93.9005 -4.8099 -5.3436 1.7460 13.2756 -17.5220 4.2464 -4.8099 -5.3436 1.7460 -118.4343 -82.0095 -41.4706 -66.1260 -13.2220 -27.7663 -33.0170 -13.8248 -4.2094 -11.3021 -2332.2274 -1589.1722 -649.3024 -178.1475 32.1981 -166.4980 -158.4927 -28.7879 -112.1443 -686.2851 -505.3742 -362.0598 -21.8225 -24.4730 -29.1267 0 -1731.904373 2.329E-9 9.893E-5 9.870088,-13.0272115,3.1571235,-3.5760502,-3.972808,1.2981074 C01 [X(C7H8Cl1N1O2S2)] -1.4498548 0.702107 -1.2364536 @ -0.000154516 0.000335099 0.000019363 0.000116851 -0.000033837 -0.000232562 0.000205696 -0.000274916 -0.000053831 0.000043102 0.000191698 0.000142712 0.000058614 -0.000026331 -0.000026086 -0.000209344 -0.000203720 0.000289633 -0.000092210 0.000083158 -0.000027306 -0.000036465 -0.000013722 0.000006245 0.000057861 -0.000057171 -0.000053422 0.000037308 -0.000048174 -0.000006461 -0.000045443 -0.000007785 -0.000048760 -0.000093921 0.000042685 -0.000061088 0.000027316 0.000012585 0.000028380 0.000015999 -0.000004802 -0.000002533 0.000002959 0.000016417 0.000026137 -0.000006610 0.000026543 0.000000535 0.000037732 0.000004673 -0.000006449 0.000034521 -0.000024128 0.000016611 0.000004098 -0.000007547 0.000002458 -0.000003082 0.000000008 -0.000005541 -0.000000466 -0.000010732 -0.000008034 229.6633999999999 AuxInfo=1/0/N:12,13,10,11,8,9,7,6,4,5,3,2;1/E:(3,4)(5,6)(9,10);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1;/rA:21Cl0SS1O1O1NC3C3C3C3C3CC3HHHHHHHH/rB:;;s2;s2;s2s3;s2;s7;s7;s8;s9;s6;s10s11;s8;s9;s12;s12;s12;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000103436 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H8ClNO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.6633999999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,7,6,4,5,3,2;1/E:(3,4)(5,6)(9,10);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1;/rA:21Cl0SS1O1O1NC3C3C3C3C3CC3HHHHHHHH/rB:;;s2;s2;s2s3;s2;s7;s7;s8;s9;s6;s10s11;s8;s9;s12;s12;s12;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14061.inp" -scrdir="/scratch/" chk=000103436-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000404 0.000120 0.132936 0.035628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.944323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.8258738117 170 380 170 61 61 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 21 21 21 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 0 229.6633999999999 AuxInfo=1/0/N:12,13,10,11,8,9,7,6,4,5,3,2;1/E:(3,4)(5,6)(9,10);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1;/rA:21Cl0SS1O1O1NC3C3C3C3C3CC3HHHHHHHH/rB:;;s2;s2;s2s3;s2;s7;s7;s8;s9;s6;s10s11;s8;s9;s12;s12;s12;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.454013 0.000000 2.419563 3.194916 0.000000 5.864422 1.629943 4.405415 0.000000 4.614435 1.620624 3.240497 2.870380 0.000000 3.330729 2.080523 1.653062 2.952681 2.892115 0.000000 4.315647 1.890297 4.116187 2.857212 2.870954 3.188585 0.000000 5.358190 2.826970 5.240977 3.072688 4.073165 4.052161 1.405114 0.000000 3.769752 2.836067 4.190395 4.133293 3.194061 3.795419 1.404855 2.487565 0.000000 5.859535 4.141965 6.247419 4.478857 5.220512 5.226593 2.406626 1.414273 2.850683 0.000000 4.468017 4.146617 5.403877 5.254166 4.574907 5.029640 2.404374 2.847713 1.413680 2.459677 0.000000 3.947207 2.958438 2.803955 3.248561 4.180418 1.471008 3.668780 4.068324 4.480524 5.160654 5.484742 0.000000 5.470922 4.657938 6.311365 5.390567 5.420004 5.628377 2.767678 2.452228 2.453683 1.415197 1.415329 5.771038 0.000000 6.024424 2.927658 5.558313 2.566795 4.350295 4.142039 2.177738 1.094822 3.467651 2.200999 3.941971 3.949254 3.457477 0.000000 3.287036 2.956139 3.678910 4.481171 2.802877 3.692835 2.184331 3.471983 1.093747 3.944274 2.193325 4.662163 3.453705 4.358617 0.000000 4.298215 3.896433 3.015174 4.094795 4.944270 2.109068 4.752840 5.162733 5.487374 6.226776 6.492301 1.103202 6.812673 4.993592 5.562504 0.000000 3.582541 3.395107 3.194475 3.850581 4.670368 2.136663 3.512250 3.779201 4.172287 4.631927 4.950686 1.107436 5.146587 3.830752 4.480364 1.801707 0.000000 4.928857 2.855318 3.669161 2.578030 4.275967 2.094816 3.651208 3.771859 4.737596 4.965556 5.722963 1.103917 5.815250 3.369752 5.073999 1.798041 1.813025 0.000000 6.813929 5.000761 7.187398 5.056230 6.175791 6.054761 3.404583 2.173867 3.945390 1.094737 3.451163 5.792376 2.182805 2.536110 5.038989 6.820520 5.234959 5.468633 0.000000 4.573311 5.006798 5.848022 6.238903 5.191336 5.747634 3.401138 3.942127 2.170853 3.451236 1.094425 6.292436 2.183248 5.036383 2.521610 7.239853 5.722028 6.647241 4.355328 0.000000 6.214999 5.753107 7.288011 6.446708 6.478272 6.664712 3.862849 3.441605 3.442374 2.176324 2.176302 6.736943 1.095172 4.363786 4.357311 7.750306 6.026225 6.793727 2.509621 2.510277 0.000000 C7H8ClNO2S2 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 0 229.6633999999999 AuxInfo=1/0/N:12,13,10,11,8,9,7,6,4,5,3,2;1/E:(3,4)(5,6)(9,10);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1;/rA:21Cl0SS1O1O1NC3C3C3C3C3CC3HHHHHHHH/rB:;;s2;s2;s2s3;s2;s7;s7;s8;s9;s6;s10s11;s8;s9;s12;s12;s12;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6576905 0.4400269 0.3282045 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= 5671 NPrTT= 27322 LenC2= 5086 LenP2D= 15967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.11D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1731.36007907358 -1730.19906588603 1.161013187553 -1731.01635294856 -0.817287062526 -1728.21580807202 2.800544876535 -1731.71632878394 -3.500520711917 -1731.68401659274 0.032312191202 -1731.73428507632 -0.050268483585 -1731.90010468870 -0.165819612381 -1731.89523077575 0.004873912949 -1731.90391145673 -0.008680680975 -1731.90435609290 -0.000444636172 -1731.90438749411 -0.000031401210 -1731.90439028656 -0.000002792445 -1731.90440044987 -0.000010163313 -1731.90439925327 0.000001196602 -1731.90440019848 -0.000000945210 -1731.90440046344 -0.000000264966 -1731.90440074835 -0.000000284910 -1731.90440075370 -0.000000005350 -1731.90440075521 -0.000000001503 -1731.90440075568 -0.000000000471 -1731.90440075566 0.000000000015 -1731.90440075570 -0.000000000040 -1731.90440076 23 1.726169313404e+03 -6.344404628974e+03 1.761505041003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 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= 14535 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146902. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.01D-14 1.52D-09 XBig12= 8.25D+02 1.68D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.01D-14 1.52D-09 XBig12= 4.39D+02 7.32D+00. 63 vectors produced by pass 2 Test12= 1.01D-14 1.52D-09 XBig12= 4.73D+00 3.50D-01. 63 vectors produced by pass 3 Test12= 1.01D-14 1.52D-09 XBig12= 5.72D-03 1.08D-02. 54 vectors produced by pass 4 Test12= 1.01D-14 1.52D-09 XBig12= 2.16D-06 1.55D-04. 11 vectors produced by pass 5 Test12= 1.01D-14 1.52D-09 XBig12= 2.16D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 1.01D-14 1.52D-09 XBig12= 2.56D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 320 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.659 -3.380 172.662 12.083 -11.291 106.703 376.863 -69.293 539.699 52.791 -60.938 263.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT903.900S 2017-07-29T20:59:57.000+02:00 -100.67383 -88.30378 -88.17628 -18.79511 -18.79361 -14.09633 -9.98213 -9.96202 -9.95373 -9.95191 -9.94715 -9.94594 -9.94515 -9.15109 -7.89624 -7.77293 -6.97623 -6.96435 -6.96360 -5.91675 -5.91413 -5.91262 -5.79715 -5.79320 -5.78080 -0.99175 -0.90687 -0.89106 -0.82336 -0.73478 -0.72648 -0.71867 -0.69044 -0.65529 -0.58917 -0.58237 -0.55586 -0.50848 -0.47808 -0.45341 -0.45096 -0.44380 -0.43278 -0.42518 -0.41730 -0.41049 -0.39276 -0.36691 -0.35676 -0.34933 -0.34494 -0.31009 -0.27820 -0.27593 -0.26782 -0.26599 -0.26473 -0.26053 -0.25683 -0.25117 -0.22633 -0.14944 -0.14418 -0.09910 -0.07691 -0.05355 -0.02034 -0.01295 0.00206 0.06253 0.08743 0.09113 0.09714 0.10565 0.11673 0.13071 0.13402 0.14059 0.15622 0.18373 0.19042 0.20934 0.22065 0.23142 0.24383 0.25769 0.28167 0.30090 0.30985 0.31678 0.32639 0.33778 0.34585 0.36077 0.36463 0.37036 0.38690 0.39555 0.41176 0.43314 0.43839 0.44767 0.45747 0.47056 0.50364 0.52001 0.54007 0.55537 0.55876 0.56963 0.58156 0.58380 0.59376 0.61759 0.62350 0.64150 0.66599 0.67789 0.69347 0.71339 0.73063 0.74060 0.76562 0.78556 0.79458 0.83107 0.86152 0.88303 0.89939 0.91648 0.91862 0.95974 0.96767 0.98054 1.01449 1.05818 1.09055 1.09662 1.13082 1.20265 1.22395 1.30178 1.40258 1.45371 1.50507 5.04178 5.04887 5.06624 5.07379 5.07969 5.15180 5.89009 5.91380 5.93085 7.16726 7.36118 8.56306 22.24036 22.48883 22.49282 22.51609 22.59482 22.63462 22.73280 31.34478 41.40348 41.41412 191.36678 191.59915 217.41390 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 Cl S S O O N C C C C C C C H H H H H H H H -0.284741 0.981744 0.456801 -0.518249 -0.494811 -0.555911 -0.063485 -0.253907 -0.225619 -0.203450 -0.197893 -0.552661 -0.212796 0.291787 0.295800 0.263902 0.260015 0.274297 0.246217 0.250213 0.242747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S S O O N C C C C C C C -0.284741 0.981744 0.456801 -0.518249 -0.494811 -0.555911 -0.063485 0.037880 0.070181 0.042767 0.052320 0.245553 0.029950 0.00000 1.33548632e+00 5.07353790e-01 1.44320252e+00 1.76659404e+02 -3.38022194e+00 1.72662228e+02 1.20828223e+01 -1.12908900e+01 1.06702929e+02 -15.6116 -10.5306 0.0028 0.0034 0.0034 8.8648 20.4290 43.1567 52.0510 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 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