Gaussian 09 GINC-KIMIK2020 CBGUSER 000294512 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 199.5281999999999 0 1 AuxInfo=1/0/N:9,13,8,11,12,10,1,7,6,4,5,2,3/CRV:4.3,5.3,6.3,10.1,11.1,13.1/rA:22ClOO1O1O1NNCCC3C3C3CHHHHHHHHH/rB:;;;;;;s6;s8;s2s3s8;s4s7s9;s5s6;s1s12;s8;s9;s9;s6;s13;s13;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7482.inp" -scrdir="/scratch/" chk=000294512.chk nprocshared=4 mem=7GB #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 000294512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 2 2 0 0 0 0 0 0 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 (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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 13 13 13 10 22 10 11 12 8 12 17 11 20 21 9 10 14 11 15 16 13 18 19 1.7677 1.3641 0.9999 1.2061 1.219 1.2226 1.4809 1.3908 1.0247 1.3865 1.0101 1.0166 1.5349 1.5345 1.1338 1.5236 1.1158 1.1128 1.515 1.1114 1.1157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 12 11 11 20 6 6 6 9 9 10 8 8 8 11 11 15 2 2 3 4 4 7 5 5 6 1 1 1 12 12 18 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 22 12 17 17 20 21 21 9 10 14 10 14 14 11 15 16 15 16 16 3 8 8 7 9 9 6 13 13 12 18 19 18 19 19 113.1312 120.3738 116.7521 122.8601 119.2888 123.676 116.2129 111.9308 106.9328 109.1603 109.4257 110.6607 108.6089 114.2034 111.5045 111.2006 107.042 108.552 103.7267 121.9086 109.152 128.9393 120.9069 121.8281 117.1917 121.232 121.5883 117.1396 112.0541 109.19 108.696 110.7415 109.1634 106.8377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 12 12 12 17 17 17 8 8 17 17 20 20 21 21 6 6 6 10 10 10 14 14 14 6 6 9 9 14 14 8 8 15 15 16 16 5 5 5 6 6 6 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 8 8 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 3 8 9 10 14 9 10 14 5 13 5 13 4 9 4 9 11 15 16 11 15 16 11 15 16 2 3 2 3 2 3 4 7 4 7 4 7 1 18 19 1 18 19 -1.7939 178.3245 96.5548 -143.6201 -26.3031 -84.7677 35.0574 152.3744 -4.421 177.8481 176.9849 -0.746 5.1517 -177.9068 174.3629 -8.6955 -118.0161 120.4866 5.2482 123.6304 2.1331 -113.1053 3.9865 -117.5108 127.2508 142.0714 -37.7995 -96.5062 83.623 24.392 -155.4789 -131.2185 51.8701 -7.291 175.7976 104.096 -72.8154 143.2425 -94.5728 22.7828 -39.0352 83.1495 -159.4949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4593 LenP2D= 15503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.05D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00230 0.00434 0.00727 0.00854 0.01163 0.01876 0.01890 0.02081 0.02976 0.03656 0.04075 0.04307 0.04947 0.05188 0.05425 0.06035 0.06743 0.06911 0.07485 0.09751 0.13823 0.15426 0.15708 0.15961 0.16023 0.16296 0.16399 0.17323 0.18510 0.21759 0.23194 0.24087 0.24579 0.24755 0.24991 0.25276 0.25406 0.27725 0.28962 0.29442 0.29818 0.30424 0.31673 0.31993 0.32038 0.32341 0.32467 0.34093 0.43555 0.44613 0.45904 0.47391 0.47706 0.48307 0.51395 0.73023 0.82326 0.95828 1.00315 RFO step: Lambda=-7.39272410D-07. 1 2 3 0.00291321 0.00000660 0.00000000 0.00000718 0.00000474 0.00000474 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 3.56198 2.61502 1.88091 2.36591 2.39479 2.41655 2.78211 2.56941 1.94636 2.60397 1.92733 1.95306 2.98105 2.88674 2.09146 2.91899 2.08057 2.08877 2.88479 2.07829 2.07810 1.93036 2.12574 2.04946 2.10651 2.05582 2.11654 2.10625 1.99008 1.85667 1.90417 1.92993 1.89289 1.88756 2.00854 1.93535 1.88391 1.84660 1.90526 1.88042 2.16170 1.93649 2.18493 2.15899 2.11425 2.00976 2.16110 2.03988 2.08221 2.00558 1.85861 1.85933 1.91228 1.90824 1.91792 -0.02758 3.10215 1.30191 -2.84942 -0.81704 -1.89778 0.23407 2.26645 -0.03148 3.11132 -3.11310 0.02971 0.00065 3.12192 -3.03894 0.08232 -2.13187 2.05643 0.00046 2.06025 -0.03463 -2.09060 -0.00668 -2.10157 2.12565 2.95638 -0.19726 -1.15728 1.97226 0.91290 -2.24074 -2.26489 0.89646 -0.12178 3.03956 1.89750 -1.22434 3.12782 -1.06419 1.03867 -0.01491 2.07627 -2.10405 0.00013 -0.00002 -0.00003 -0.00002 -0.00007 -0.00009 -0.00012 0.00000 0.00000 0.00019 -0.00001 -0.00003 0.00015 0.00002 -0.00009 -0.00002 0.00000 -0.00001 -0.00015 -0.00001 -0.00001 0.00005 -0.00025 0.00011 0.00014 0.00002 0.00004 -0.00006 -0.00011 0.00013 0.00000 -0.00002 0.00001 0.00000 -0.00009 -0.00002 0.00000 0.00010 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00008 -0.00007 -0.00006 0.00010 -0.00004 -0.00007 0.00002 0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00004 -0.00002 -0.00003 0.00004 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00008 0.00003 0.00005 0.00001 -0.00004 -0.00002 0.00002 -0.00003 -0.00002 0.00006 0.00001 0.00000 -0.00005 0.00000 -0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00006 0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00013 0.00005 0.00006 0.00011 0.00009 0.00016 -0.00018 -0.00011 -0.00003 0.00005 0.00001 -0.00021 0.00034 -0.00025 -0.00038 0.00018 0.00001 -0.00007 -0.00006 -0.00007 0.00001 -0.00001 -0.00037 0.00023 0.00023 0.00013 0.00035 -0.00016 -0.00028 0.00049 -0.00019 -0.00076 -0.00001 0.00082 -0.00065 0.00019 -0.00021 0.00048 0.00019 0.00006 0.00002 0.00013 -0.00014 -0.00023 0.00020 0.00003 -0.00030 0.00066 -0.00029 -0.00049 -0.00010 0.00015 0.00013 -0.00001 0.00034 -0.00196 -0.00120 -0.00085 -0.00164 -0.00051 0.00093 0.00015 0.00128 0.00088 -0.00042 -0.00096 -0.00226 0.00039 0.00078 -0.00283 -0.00243 -0.00175 -0.00205 -0.00211 -0.00163 -0.00194 -0.00199 -0.00219 -0.00249 -0.00255 -0.00278 -0.00201 -0.00327 -0.00250 -0.00322 -0.00245 0.00299 0.00261 0.00317 0.00279 0.00357 0.00319 0.00181 0.00146 0.00195 0.00302 0.00267 0.00316 0.00036 -0.00013 -0.00008 -0.00009 -0.00015 -0.00023 -0.00020 0.00023 -0.00002 0.00029 -0.00005 -0.00001 0.00075 -0.00003 -0.00010 -0.00018 -0.00004 0.00001 -0.00030 -0.00001 0.00000 0.00033 -0.00069 0.00019 0.00051 0.00014 0.00017 -0.00018 -0.00043 0.00049 0.00022 -0.00024 -0.00036 0.00037 -0.00025 -0.00022 -0.00036 0.00060 0.00019 0.00006 0.00015 -0.00011 -0.00006 0.00005 0.00036 -0.00041 -0.00014 0.00001 0.00013 0.00009 -0.00002 -0.00023 0.00001 0.00023 -0.00010 0.00070 -0.00112 0.00099 0.00077 0.00158 0.00112 0.00090 0.00171 -0.00178 -0.00107 -0.00190 -0.00119 0.00013 0.00044 -0.00125 -0.00093 -0.00119 -0.00165 -0.00138 -0.00136 -0.00181 -0.00154 -0.00146 -0.00191 -0.00164 -0.00077 -0.00261 -0.00113 -0.00297 -0.00147 -0.00332 0.00259 0.00228 0.00260 0.00230 0.00308 0.00277 -0.00066 -0.00061 -0.00059 -0.00131 -0.00127 -0.00124 0.00049 -0.00008 -0.00002 0.00002 -0.00006 -0.00007 -0.00038 0.00012 -0.00005 0.00034 -0.00004 -0.00022 0.00110 -0.00028 -0.00048 0.00000 -0.00003 -0.00006 -0.00036 -0.00008 0.00001 0.00033 -0.00107 0.00042 0.00074 0.00026 0.00051 -0.00036 -0.00071 0.00097 0.00003 -0.00099 -0.00036 0.00120 -0.00090 -0.00003 -0.00057 0.00108 0.00038 0.00012 0.00017 0.00002 -0.00020 -0.00017 0.00056 -0.00038 -0.00046 0.00064 -0.00018 -0.00039 -0.00011 -0.00008 0.00014 0.00022 0.00024 -0.00126 -0.00232 0.00014 -0.00087 0.00107 0.00205 0.00105 0.00298 -0.00089 -0.00149 -0.00286 -0.00345 0.00051 0.00123 -0.00408 -0.00336 -0.00294 -0.00370 -0.00349 -0.00299 -0.00375 -0.00354 -0.00365 -0.00441 -0.00419 -0.00355 -0.00462 -0.00440 -0.00547 -0.00469 -0.00576 0.00558 0.00489 0.00577 0.00508 0.00665 0.00596 0.00116 0.00085 0.00136 0.00171 0.00140 0.00191 3.56247 2.61495 1.88089 2.36593 2.39473 2.41648 2.78173 2.56952 1.94631 2.60431 1.92729 1.95285 2.98214 2.88646 2.09098 2.91899 2.08054 2.08872 2.88443 2.07821 2.07811 1.93068 2.12467 2.04988 2.10725 2.05608 2.11704 2.10589 1.98937 1.85764 1.90420 1.92894 1.89252 1.88875 2.00765 1.93533 1.88335 1.84768 1.90564 1.88054 2.16187 1.93651 2.18473 2.15882 2.11482 2.00938 2.16064 2.04052 2.08203 2.00518 1.85850 1.85926 1.91241 1.90846 1.91816 -0.02884 3.09984 1.30205 -2.85029 -0.81597 -1.89573 0.23511 2.26943 -0.03238 3.10984 -3.11595 0.02626 0.00116 3.12314 -3.04302 0.07896 -2.13482 2.05272 -0.00303 2.05726 -0.03838 -2.09413 -0.01033 -2.10597 2.12146 2.95283 -0.20188 -1.16168 1.96679 0.90821 -2.24651 -2.25931 0.90135 -0.11602 3.04464 1.90415 -1.21838 3.12897 -1.06335 1.04004 -0.01320 2.07767 -2.10213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000061 0.009836 0.002914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.479515e-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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 13 13 13 10 22 10 11 12 8 12 17 11 20 21 9 10 14 11 15 16 13 18 19 1.8849 1.3838 0.9953 1.252 1.2673 1.2788 1.4722 1.3597 1.03 1.378 1.0199 1.0335 1.5775 1.5276 1.1068 1.5447 1.101 1.1053 1.5266 1.0998 1.0997 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 10 8 8 12 11 11 20 6 6 6 9 9 10 8 8 8 11 11 15 2 2 3 4 4 7 5 5 6 1 1 1 12 12 18 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 22 12 17 17 20 21 21 9 10 14 10 14 14 11 15 16 15 16 16 3 8 8 7 9 9 6 13 13 12 18 19 18 19 19 110.6012 121.7958 117.4252 120.6941 117.7898 121.2687 120.6793 114.0234 106.3793 109.101 110.5769 108.4544 108.149 115.081 110.8875 107.9401 105.8023 109.1633 107.7404 123.8561 110.9526 125.1875 123.7011 121.1377 115.1508 123.8218 116.8764 119.3018 114.9111 106.4905 106.532 109.5653 109.3343 109.8889 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 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 22 22 12 12 12 17 17 17 8 8 17 17 20 20 21 21 6 6 6 10 10 10 14 14 14 6 6 9 9 14 14 8 8 15 15 16 16 5 5 5 6 6 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 10 10 8 8 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 3 8 9 10 14 9 10 14 5 13 5 13 4 9 4 9 11 15 16 11 15 16 11 15 16 2 3 2 3 2 3 4 7 4 7 4 7 1 18 19 1 18 -1.5801 177.7404 74.594 -163.2599 -46.813 -108.735 13.4111 129.858 -1.8037 178.2658 -178.3673 1.7022 0.0371 178.8726 -174.1187 4.7168 -122.1474 117.8245 0.0264 118.0438 -1.9842 -119.7823 -0.3829 -120.4109 121.791 169.3883 -11.3022 -66.3072 113.0023 52.3053 -128.3852 -129.7685 51.3634 -6.9778 174.1541 108.7186 -70.1495 179.2106 -60.9739 59.5117 -0.8541 118.9614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 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-243.3484 59.1094 -57.5889 57.9866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.5281999999999 AuxInfo=1/0/N:9,13,8,11,12,10,1,7,6,4,5,2,3/CRV:4.3,5.3,6.3,10.1,11.1,13.1/rA:22ClOO1O1O1NNCCC3C3C3CHHHHHHHHH/rB:;;;;;;s6;s8;s2s3s8;s4s7s9;s5s6;s1s12;s8;s9;s9;s6;s13;s13;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.296322 0.000000 4.475140 2.326542 0.000000 7.764339 4.047840 5.536674 0.000000 4.065125 5.158033 4.930013 4.837728 0.000000 3.031631 3.632542 2.702897 4.867076 2.327998 0.000000 6.517059 4.484315 5.467639 2.332936 2.856144 3.810047 0.000000 4.479916 2.400069 2.470876 3.664676 2.853657 1.472231 3.034160 0.000000 5.390695 2.992929 3.502665 2.452832 3.300985 2.558701 2.468599 1.577501 0.000000 4.929080 1.383811 1.251987 4.394623 4.295198 2.401960 4.352467 1.527596 2.552639 0.000000 6.594197 3.675883 4.812146 1.267268 3.582238 3.712911 1.377961 2.634450 1.544662 3.681332 0.000000 2.882250 4.802097 4.040889 5.292479 1.278782 1.359671 3.699285 2.474993 3.246624 3.686269 4.039181 0.000000 1.884919 6.092616 4.880648 6.752436 2.393887 2.492145 5.119966 3.869988 4.638164 4.851158 5.507446 1.526568 0.000000 5.026568 2.591835 3.196438 3.646853 2.702102 2.111575 2.630007 1.106752 2.195163 2.147488 2.606135 2.698432 4.155750 0.000000 5.984546 2.720434 3.395065 2.503312 4.379139 3.280154 3.348521 2.222420 1.100989 2.539232 2.127063 4.187746 5.500511 2.938999 0.000000 4.948469 3.966776 3.961224 3.092165 3.083063 2.534336 2.824394 2.187337 1.105332 3.266727 2.174548 2.964142 4.163573 2.918297 1.782010 0.000000 2.498512 3.825873 2.241801 5.636821 3.246480 1.029969 4.801998 2.150612 3.234212 2.455427 4.563026 2.083085 2.670178 2.912995 3.709563 3.160608 0.000000 2.437072 6.813700 5.653231 6.947172 2.709877 3.197637 5.325514 4.495241 4.939800 5.586134 5.736596 2.159722 1.099786 4.848142 5.805422 4.251172 3.421619 0.000000 2.437596 6.621543 5.505555 7.378336 2.696572 3.204234 5.533642 4.483747 5.402876 5.449168 6.112480 2.156690 1.099686 4.532534 6.321343 5.048350 3.421278 1.800477 0.000000 7.453346 5.216679 6.408526 2.561140 3.611341 4.801432 1.019901 4.002728 3.404646 5.251525 2.061416 4.596656 5.962361 3.474732 4.174208 3.761095 5.802852 6.118853 6.281549 0.000000 5.692454 4.682854 5.266302 3.255222 1.850199 3.206817 1.033515 2.803987 2.623531 4.273746 2.108398 2.823156 4.181637 2.396683 3.672628 2.756986 4.233336 4.401792 4.535054 1.784379 0.000000 6.773317 0.995335 2.434073 4.856786 6.069920 4.361524 5.470738 3.280109 3.868710 1.968476 4.607595 5.605994 6.797334 3.531407 3.423874 4.786464 4.361123 7.552855 7.326422 6.183531 5.675165 0.000000 0.9236685 0.4095986 0.3025647 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= 151 151 152 152 152 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4582 LenP2D= 15445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.97D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1103.33964349746 -1103.13622337809 0.203420119374 -1103.55484593475 -0.418622556659 -1103.59106464763 -0.036218712889 -1103.66884977566 -0.077785128026 -1103.67193158523 -0.003081809573 -1103.67241353269 -0.000481947455 -1103.67253841662 -0.000124883934 -1103.67254408210 -0.000005665477 -1103.67263402743 -0.000089945329 -1103.67263300811 0.000001019317 -1103.67263427666 -0.000001268550 -1103.67263427108 0.000000005584 -1103.67263428456 -0.000000013485 -1103.67263428517 -0.000000000608 -1103.67263428525 -0.000000000077 -1103.67263428527 -0.000000000025 -1103.67263429 17 1.100290433014e+03 -4.430324917720e+03 1.312182862947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11709654e+00 -3.00388137e-01 2.51708715e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.033602782 0.029016178 0.011803009 -0.011425729 0.007402361 -0.027190620 0.031661879 0.031814199 0.054362185 -0.066140787 0.027165971 -0.004698988 -0.032490085 -0.043580575 -0.046702271 0.001038035 -0.005394451 -0.004627239 0.010659337 0.001859828 0.001626111 0.017360299 -0.004574641 -0.007427703 -0.012511687 0.006996392 0.014936467 -0.020597990 -0.035254409 -0.037878632 0.042027059 -0.029545904 0.000970127 0.016630414 0.046424257 0.042149158 -0.015307541 -0.038973183 -0.004259692 0.003042529 0.006917842 0.017887380 0.000494768 -0.006683149 -0.005585602 0.003704840 -0.000439427 -0.005377643 0.004116611 -0.000244492 -0.001651250 -0.000030196 0.003703555 -0.003754359 -0.006361277 0.008215743 0.002823857 -0.010162043 -0.000896673 -0.002751354 0.010886057 0.000318203 0.001541926 -0.000197275 -0.004247628 0.003805133 0.066140787 0.021984663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.69869287503 -1103.69879514158 -0.000102266551 -1103.69878545395 0.000009687635 -1103.69879685353 -0.000011399585 -1103.69879703427 -0.000000180738 -1103.69879709975 -0.000000065482 -1103.69879710031 -0.000000000563 -1103.69879710073 -0.000000000415 -1103.69879710075 -0.000000000016 -1103.69879710073 0.000000000011 -1103.69879710 10 1.099593832505e+03 -4.411759904729e+03 1.303309263249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -100.720196 -18.844062 -18.802945 -18.775972 -18.727685 -14.065519 -14.007066 -10.073152 -10.045202 -10.002429 -9.995491 -9.989757 -9.929326 -9.198808 -7.024654 -7.011226 -7.010321 -1.054100 -0.989170 -0.974464 -0.938672 -0.888598 -0.818798 -0.801258 -0.745238 -0.676465 -0.656326 -0.601725 -0.565157 -0.534304 -0.508951 -0.493262 -0.463585 -0.459890 -0.451246 -0.445450 -0.433115 -0.419739 -0.397748 -0.384763 -0.381320 -0.374904 -0.365593 -0.346314 -0.336272 -0.325231 -0.309323 -0.295561 -0.282442 -0.271022 -0.260784 -0.248385 -0.221596 -0.196911 -0.085910 -0.061691 -0.056841 -0.021027 0.010385 0.046649 0.075412 0.077140 0.088006 0.100800 0.108331 0.128937 0.134009 0.144313 0.146968 0.160707 0.186520 0.191010 0.205439 0.210630 0.227589 0.237562 0.253473 0.257043 0.261822 0.280089 0.286079 0.298994 0.314121 0.334584 0.350327 0.365800 0.373632 0.382726 0.391587 0.403300 0.426053 0.438651 0.463995 0.466775 0.480165 0.497656 0.504144 0.515572 0.544229 0.562802 0.574907 0.587946 0.599330 0.641224 0.655568 0.678479 0.684929 0.713774 0.729868 0.745965 0.754569 0.780295 0.797333 0.814176 0.818002 0.840910 0.841656 0.866795 0.876569 0.914015 0.929457 0.962174 1.015675 1.024131 1.049156 1.052018 1.055315 1.103486 1.136157 1.205611 1.208902 1.243169 1.326309 1.346303 1.452816 1.570566 1.633702 1.660663 1.694356 5.871550 5.888898 5.904681 8.665459 22.332433 22.373460 22.432034 22.547142 22.572242 22.617807 31.451465 31.474345 41.429401 41.491603 41.514364 41.557149 217.542606 137.017086 29.115705 29.117083 29.117591 29.117835 22.044634 22.045436 15.956544 15.958055 15.959224 15.958103 15.956195 15.955634 21.398416 20.479816 20.496979 20.498418 2.509432 2.427431 2.834788 2.494058 2.160588 2.118692 2.430182 1.803778 2.061138 1.703609 1.871837 1.550202 1.614314 1.640825 1.364356 1.572478 1.610763 1.726042 1.384846 2.037109 1.583942 1.831107 1.713535 2.136590 1.582041 2.121802 1.583595 2.243398 1.612377 2.400936 2.339602 2.269121 2.392350 2.050979 2.441519 2.009809 2.374988 2.328010 2.141999 2.612777 2.114294 1.626412 1.689108 1.304551 1.518200 1.324248 1.628893 1.796473 1.510526 1.726301 1.897535 1.775728 1.559374 1.889020 1.667038 1.504082 1.701487 2.316783 1.255457 1.458042 1.528933 1.567102 1.515364 1.915134 1.730135 1.652642 1.914264 2.169692 1.932982 1.783415 1.812531 2.231077 2.064119 2.360205 2.490808 2.825802 2.503819 2.778403 2.633491 2.999080 2.644695 2.436366 2.080022 2.675877 3.053416 2.195837 2.642989 2.466339 2.819491 3.024190 2.620355 2.728582 2.747657 2.743084 2.776357 2.686569 2.782459 2.764685 2.914246 2.831286 2.906487 2.970583 2.830454 2.877338 3.170023 3.235436 3.111029 2.817707 2.699686 2.656826 2.919906 2.754833 2.885225 2.887335 3.020568 3.088089 3.194982 3.741162 4.902002 5.137513 5.090908 5.142454 16.518294 16.565595 16.521298 34.777096 57.410006 57.409218 57.401319 57.383598 57.396838 57.382811 80.074038 80.073750 105.853547 105.843020 105.845601 105.845312 561.755765 1.099593832505D+03 PT1878.300S 2018-04-17T13:11:35.000+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 22 Cl O O O O N N C C C C C C H H H H H H H H H 0.016239 -0.393980 -0.196067 -0.221619 -0.262325 -0.403833 -0.636601 -0.120338 -0.508275 0.127272 0.179147 0.330223 -0.740454 0.297451 0.261167 0.250049 0.342917 0.285675 0.299168 0.327066 0.377635 0.389486 0.00000 -14.06552 -14.00707 -10.07315 -10.04520 -10.00243 -9.99549 -9.98976 -9.92933 -9.19881 -7.02465 -7.01123 -7.01032 -1.05410 -0.98917 -0.97446 -0.93867 -0.88860 -0.81880 -0.80126 -0.74524 -0.67647 -0.65633 -0.60172 -0.56516 -0.53430 -0.50895 -0.49326 -0.46358 -0.45989 -0.45125 -0.44545 -0.43311 -0.41974 -0.39775 -0.38476 -0.38132 -0.37490 -0.36559 -0.34631 -0.33627 -0.32523 -0.30932 -0.29556 -0.28244 -0.27102 -0.26078 -0.24838 -0.22160 -0.19691 -0.08591 -0.06169 -0.05684 -0.02103 0.01038 0.04665 0.07541 0.07714 0.08801 0.10080 0.10833 0.12894 0.13401 0.14431 0.14697 0.16071 0.18652 0.19101 0.20544 0.21063 0.22759 0.23756 0.25347 0.25704 0.26182 0.28009 0.28608 0.29899 0.31412 0.33458 0.35033 0.36580 0.37363 0.38273 0.39159 0.40330 0.42605 0.43865 0.46399 0.46678 0.48017 0.49766 0.50414 0.51557 0.54423 0.56280 0.57491 0.58795 0.59933 0.64122 0.65557 0.67848 0.68493 0.71377 0.72987 0.74597 0.75457 0.78029 0.79733 0.81418 0.81800 0.84091 0.84166 0.86679 0.87657 0.91401 0.92946 0.96217 1.01568 1.02413 1.04916 1.05202 1.05532 1.10349 1.13616 1.20561 1.20890 1.24317 1.32631 1.34630 1.45282 1.57057 1.63370 1.66066 1.69436 5.87155 5.88890 5.90468 8.66546 22.33243 22.37346 22.43203 22.54714 22.57224 22.61781 31.45146 31.47435 41.42940 41.49160 41.51436 41.55715 217.54261 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 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 -100.72020 -18.84406 -18.80295 -18.77597 -18.72769 -14.06552 -14.00707 -10.07315 -10.04520 -10.00243 -9.99549 -9.98976 -9.92933 -9.19881 -7.02465 -7.01123 -7.01032 -1.05410 -0.98917 -0.97446 -0.93867 -0.88860 -0.81880 -0.80126 -0.74524 -0.67647 -0.65633 -0.60172 -0.56516 -0.53430 -0.50895 -0.49326 -0.46358 -0.45989 -0.45125 -0.44545 -0.43311 -0.41974 -0.39775 -0.38476 -0.38132 -0.37490 -0.36559 -0.34631 -0.33627 -0.32523 -0.30932 -0.29556 -0.28244 -0.27102 -0.26078 -0.24838 -0.22160 -0.19691 -0.08591 -0.06169 -0.05684 -0.02103 0.01038 0.04665 0.07541 0.07714 0.08801 0.10080 0.10833 0.12894 0.13401 0.14431 0.14697 0.16071 0.18652 0.19101 0.20544 0.21063 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5PY 5PZ 6PX 6PY 6PZ 7 N 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 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|22 H 1S|2S 0.74384 1.22402 0.97426 1.01177 1.08632 0.92569 1.79486 1.79238 1.79993 0.22831 0.22832 0.22792 0.81835 0.78889 0.88325 0.83792 0.76475 0.91944 1.13235 0.85937 0.95581 0.88429 1.19621 1.05514 1.19836 0.41749 0.25390 0.43144 1.13255 0.85914 0.97781 0.85735 1.06156 1.23899 1.07191 0.28630 0.38112 0.36441 1.13253 0.85919 0.97464 0.84929 1.05685 1.21340 1.10497 0.24407 0.41864 0.40696 1.13248 0.85927 0.96459 0.87614 1.13280 1.18164 1.07509 0.34267 0.36583 0.37761 1.15916 0.83112 0.82717 0.70777 1.02051 0.98554 1.11026 0.25326 0.10926 0.39119 1.15915 0.83126 0.82661 0.73660 1.03550 1.00382 1.10016 0.26218 0.24576 0.42733 1.17432 0.81409 0.73492 0.59001 0.82266 0.85805 0.92680 -0.00877 0.06516 0.13051 1.17429 0.81412 0.73016 0.67077 0.84316 0.94032 0.88954 0.05599 0.22640 0.15480 1.17465 0.81390 0.80852 0.24246 0.78260 0.90774 0.74120 0.12114 0.13909 0.14671 1.17460 0.81419 0.79363 0.23794 0.86983 0.82239 0.77060 0.07081 0.09710 0.15881 1.17453 0.81423 0.79607 0.20537 0.85891 0.85734 0.77272 0.00286 0.08930 0.10839 1.17443 0.81404 0.73261 0.83449 0.83339 0.84055 0.93506 0.12726 0.15730 0.22094 0.50360 0.19551 0.50824 0.22722 0.50610 0.23992 0.47066 0.15929 0.50360 0.19783 0.50333 0.19717 0.49009 0.18314 0.46653 0.14203 0.46914 0.13365 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 Cl O O O O N N C C C C C C H H H H H H H H H -0.050198 -0.384362 -0.231149 -0.260537 -0.308113 -0.395247 -0.628358 -0.107762 -0.499558 0.121991 0.190094 0.320294 -0.670069 0.300895 0.264542 0.253979 0.370057 0.298567 0.299504 0.326767 0.391445 0.397219 0.00000 1.20914966e+00 -1.44327467e-01 -1.53168462e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0734 -0.3668 -0.3893 3.1196 -107.2629 -73.2142 -80.4307 -2.9929 -2.1202 -4.2079 -20.2936 13.7550 6.5386 -2.9929 -2.1202 -4.2079 97.3196 41.4592 -86.2980 -17.7513 -32.9700 -38.6076 -7.3252 -0.8449 -45.0955 -11.7741 -3029.2035 -1071.0595 -545.1987 222.7966 -407.0365 48.7873 26.0789 -380.8748 115.4783 -555.0972 -509.9444 -257.5941 80.5322 -82.5381 58.4343 0 -1103.6987971 4.955E-9 8.622E-5 -15.0878058,10.2265351,4.8612707,-2.2251356,-1.5762977,-3.1285015 C01 [X(C6H9Cl1N2O4)] 1.2091497 -0.1443275 -0.1531685 @ 0.000063175 0.000108045 0.000044054 0.000037585 0.000018244 0.000040959 -0.000037736 -0.000023615 0.000039430 0.000073292 -0.000024607 -0.000062845 0.000023582 0.000108719 -0.000002048 0.000013678 0.000054886 0.000056359 0.000087275 -0.000113673 -0.000007212 0.000329206 -0.000018797 -0.000186058 -0.000242266 -0.000026380 0.000088878 -0.000013675 0.000047630 -0.000120685 -0.000122334 0.000153205 0.000138625 -0.000072610 -0.000198520 0.000065270 -0.000152238 -0.000063236 -0.000163790 -0.000028337 -0.000004917 0.000104635 0.000062447 0.000016906 0.000026471 0.000038647 -0.000002593 -0.000026915 -0.000019985 0.000008034 0.000015160 -0.000010539 0.000023379 0.000004228 0.000005735 0.000000581 0.000017092 0.000034694 -0.000024271 -0.000011347 -0.000038005 -0.000018663 -0.000052483 -0.000031590 -0.000020358 -0.000007777 199.5281999999999 AuxInfo=1/0/N:9,13,8,11,12,10,1,7,6,4,5,2,3/CRV:4.3,5.3,6.3,10.1,11.1,13.1/rA:22ClOO1O1O1NNCCC3C3C3CHHHHHHHHH/rB:;;;;;;s6;s8;s2s3s8;s4s7s9;s5s6;s1s12;s8;s9;s9;s6;s13;s13;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000294512 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H9ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.5281999999999 0 1 AuxInfo=1/0/N:9,13,8,11,12,10,1,7,6,4,5,2,3/CRV:4.3,5.3,6.3,10.1,11.1,13.1/rA:22ClOO1O1O1NNCCC3C3C3CHHHHHHHHH/rB:;;;;;;s6;s8;s2s3s8;s4s7s9;s5s6;s1s12;s8;s9;s9;s6;s13;s13;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18202.inp" -scrdir="/scratch/" chk=000294512-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 000294512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000339 0.000105 0.037990 0.012437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.594851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.1579791238 156 360 156 54 54 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 22 22 22 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 0 199.5281999999999 AuxInfo=1/0/N:9,13,8,11,12,10,1,7,6,4,5,2,3/CRV:4.3,5.3,6.3,10.1,11.1,13.1/rA:22ClOO1O1O1NNCCC3C3C3CHHHHHHHHH/rB:;;;;;;s6;s8;s2s3s8;s4s7s9;s5s6;s1s12;s8;s9;s9;s6;s13;s13;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.296323 0.000000 4.475140 2.326543 0.000000 7.764340 4.047841 5.536674 0.000000 4.065126 5.158034 4.930013 4.837728 0.000000 3.031631 3.632543 2.702897 4.867076 2.327998 0.000000 6.517060 4.484315 5.467639 2.332935 2.856144 3.810047 0.000000 4.479916 2.400069 2.470875 3.664677 2.853657 1.472231 3.034160 0.000000 5.390695 2.992929 3.502664 2.452832 3.300985 2.558702 2.468599 1.577501 0.000000 4.929080 1.383811 1.251986 4.394624 4.295199 2.401961 4.352467 1.527597 2.552639 0.000000 6.594197 3.675882 4.812145 1.267268 3.582238 3.712911 1.377961 2.634450 1.544662 3.681332 0.000000 2.882250 4.802098 4.040888 5.292479 1.278782 1.359671 3.699285 2.474992 3.246624 3.686269 4.039181 0.000000 1.884919 6.092616 4.880647 6.752437 2.393887 2.492144 5.119966 3.869987 4.638164 4.851158 5.507446 1.526568 0.000000 5.026568 2.591835 3.196438 3.646854 2.702102 2.111575 2.630007 1.106752 2.195163 2.147488 2.606135 2.698432 4.155750 0.000000 5.984547 2.720434 3.395065 2.503312 4.379139 3.280154 3.348520 2.222420 1.100988 2.539233 2.127062 4.187746 5.500510 2.938999 0.000000 4.948470 3.966776 3.961224 3.092165 3.083063 2.534336 2.824394 2.187338 1.105332 3.266728 2.174548 2.964142 4.163573 2.918297 1.782010 0.000000 2.498512 3.825874 2.241801 5.636822 3.246480 1.029969 4.801998 2.150612 3.234213 2.455428 4.563026 2.083085 2.670178 2.912995 3.709564 3.160609 0.000000 2.437073 6.813700 5.653231 6.947172 2.709877 3.197637 5.325514 4.495240 4.939800 5.586134 5.736595 2.159722 1.099786 4.848142 5.805422 4.251172 3.421618 0.000000 2.437596 6.621543 5.505555 7.378336 2.696572 3.204234 5.533642 4.483747 5.402876 5.449169 6.112480 2.156690 1.099686 4.532534 6.321343 5.048350 3.421277 1.800477 0.000000 7.453346 5.216679 6.408526 2.561140 3.611341 4.801432 1.019901 4.002728 3.404646 5.251525 2.061416 4.596656 5.962361 3.474732 4.174208 3.761095 5.802852 6.118852 6.281549 0.000000 5.692454 4.682855 5.266302 3.255223 1.850199 3.206817 1.033516 2.803987 2.623532 4.273747 2.108399 2.823155 4.181637 2.396683 3.672629 2.756986 4.233336 4.401791 4.535053 1.784379 0.000000 6.773317 0.995335 2.434073 4.856787 6.069920 4.361524 5.470738 3.280109 3.868709 1.968476 4.607594 5.605993 6.797334 3.531407 3.423874 4.786465 4.361123 7.552855 7.326422 6.183531 5.675165 0.000000 C6H9ClN2O4 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 0 199.5281999999999 AuxInfo=1/0/N:9,13,8,11,12,10,1,7,6,4,5,2,3/CRV:4.3,5.3,6.3,10.1,11.1,13.1/rA:22ClOO1O1O1NNCCC3C3C3CHHHHHHHHH/rB:;;;;;;s6;s8;s2s3s8;s4s7s9;s5s6;s1s12;s8;s9;s9;s6;s13;s13;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9236685 0.4095986 0.3025646 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25499 LenC2= 4582 LenP2D= 15445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.97D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1103.36047286746 -1102.52193280082 0.838540066637 -1103.02855485455 -0.506622053735 -1103.44215712490 -0.413602270342 -1103.66894055761 -0.226783432710 -1103.68656335450 -0.017622796895 -1103.69654857993 -0.009985225429 -1103.69850888408 -0.001960304146 -1103.69875188172 -0.000242997644 -1103.69876812719 -0.000016245469 -1103.69877167768 -0.000003550488 -1103.69881561811 -0.000043940431 -1103.69881476892 0.000000849184 -1103.69881585076 -0.000001081835 -1103.69881584062 0.000000010139 -1103.69881586674 -0.000000026123 -1103.69881586770 -0.000000000957 -1103.69881586787 -0.000000000169 -1103.69881586790 -0.000000000030 -1103.69881587 19 1.099593855706e+03 -4.411759929990e+03 1.303309279292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.98D-15 1.45D-09 XBig12= 1.76D+02 6.37D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.98D-15 1.45D-09 XBig12= 1.30D+02 3.62D+00. 66 vectors produced by pass 2 Test12= 7.98D-15 1.45D-09 XBig12= 2.61D-01 5.39D-02. 66 vectors produced by pass 3 Test12= 7.98D-15 1.45D-09 XBig12= 5.31D-04 3.19D-03. 56 vectors produced by pass 4 Test12= 7.98D-15 1.45D-09 XBig12= 8.49D-08 2.77D-05. 8 vectors produced by pass 5 Test12= 7.98D-15 1.45D-09 XBig12= 7.12D-12 3.86D-07. 2 vectors produced by pass 6 Test12= 7.98D-15 1.45D-09 XBig12= 1.91D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 330 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.579 5.759 107.699 2.074 9.922 63.717 217.505 22.438 198.829 5.693 36.514 109.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT843.900S 2018-04-17T13:15:16.000+02:00 -100.72019 -18.84407 -18.80295 -18.77596 -18.72769 -14.06551 -14.00707 -10.07315 -10.04520 -10.00243 -9.99549 -9.98976 -9.92932 -9.19881 -7.02465 -7.01122 -7.01032 -1.05410 -0.98917 -0.97447 -0.93867 -0.88860 -0.81880 -0.80126 -0.74524 -0.67646 -0.65633 -0.60173 -0.56515 -0.53430 -0.50895 -0.49326 -0.46358 -0.45989 -0.45124 -0.44545 -0.43312 -0.41974 -0.39775 -0.38476 -0.38132 -0.37490 -0.36560 -0.34632 -0.33627 -0.32523 -0.30932 -0.29556 -0.28245 -0.27102 -0.26078 -0.24838 -0.22160 -0.19691 -0.08590 -0.06169 -0.05684 -0.02103 0.01038 0.04665 0.07542 0.07714 0.08802 0.10079 0.10833 0.12893 0.13400 0.14431 0.14697 0.16070 0.18653 0.19100 0.20543 0.21062 0.22758 0.23752 0.25347 0.25701 0.26184 0.28012 0.28608 0.29898 0.31410 0.33459 0.35032 0.36581 0.37360 0.38271 0.39158 0.40330 0.42604 0.43864 0.46398 0.46677 0.48016 0.49763 0.50414 0.51557 0.54424 0.56279 0.57490 0.58799 0.59932 0.64122 0.65558 0.67849 0.68494 0.71378 0.72987 0.74596 0.75457 0.78030 0.79733 0.81417 0.81799 0.84091 0.84165 0.86679 0.87655 0.91403 0.92946 0.96218 1.01568 1.02415 1.04914 1.05202 1.05531 1.10348 1.13616 1.20562 1.20892 1.24318 1.32631 1.34629 1.45281 1.57055 1.63371 1.66066 1.69436 5.87154 5.88891 5.90468 8.66547 22.33243 22.37346 22.43204 22.54713 22.57225 22.61781 31.45147 31.47434 41.42939 41.49160 41.51437 41.55714 217.54261 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 Cl O O O O N N C C C C C C H H H H H H H H H -0.050129 -0.384341 -0.231159 -0.260547 -0.308117 -0.395187 -0.628435 -0.107732 -0.499484 0.121962 0.190111 0.320187 -0.670183 0.300888 0.264541 0.253966 0.370062 0.298589 0.299545 0.326777 0.391460 0.397228 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 O O O O N N C C C C C C -0.050129 0.012887 -0.231159 -0.260547 -0.308117 -0.025126 0.089801 0.193156 0.019023 0.121962 0.190111 0.320187 -0.072049 0.00000 1.09446926e+00 1.78867869e-01 -5.25817423e-01 1.27579194e+02 5.75901320e+00 1.07698789e+02 2.07366213e+00 9.92166791e+00 6.37169484e+01 -0.6984 -0.0013 0.0008 0.0020 6.6642 10.9612 32.9882 51.8213 60.2777 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 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