Gaussian 09 GINC-KIMIK2022 CBGUSER 000184546 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 233.6337999999999 0 1 AuxInfo=1/0/N:15,13,11,10,12,7,8,9,14,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.1/rA:23ClSO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2;;;s2s7;s4s5s7;s7;s8;s1s10;s11s12;s3s4s6;s6;s10;s11;s4;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22706.inp" -scrdir="/scratch/" chk=000184546.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 000184546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 10 10 11 11 12 13 15 15 15 12 5 8 14 9 14 18 9 14 15 20 8 9 10 11 12 16 13 17 13 19 21 22 23 1.724 1.7333 1.7474 1.2085 1.4097 1.4457 1.0191 1.3225 1.4156 1.4828 1.0185 1.4143 1.4855 1.3997 1.3959 1.3928 1.0886 1.3928 1.0898 1.4081 1.0916 1.1022 1.1029 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 9 9 14 2 14 14 15 8 8 9 2 2 7 4 4 5 7 7 12 8 8 13 1 1 10 11 11 12 3 3 4 6 6 6 21 21 22 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 14 18 18 9 15 20 20 9 10 10 7 11 11 5 7 7 12 16 16 13 17 17 10 13 13 12 19 19 4 6 6 21 22 23 22 23 23 94.492 122.6008 116.8919 119.888 110.0949 116.637 119.1446 114.2418 110.1626 120.0361 129.798 109.2587 128.8138 121.925 123.1307 120.8129 115.9698 117.3546 121.6312 121.0118 118.171 121.0489 120.7801 118.748 118.3555 122.8965 119.6142 120.5749 119.8107 123.422 124.4397 111.8331 112.798 108.7966 110.4018 109.3209 107.5073 107.8961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 8 5 5 14 14 18 18 9 9 18 18 2 2 15 15 20 20 14 14 14 20 20 20 9 9 10 10 8 8 10 10 8 8 9 9 2 2 7 7 7 7 16 16 8 8 17 17 1 1 10 10 2 2 2 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 5 8 8 9 9 9 9 14 14 14 14 9 9 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 9 7 11 5 7 5 7 3 6 3 6 4 7 3 4 3 4 21 22 23 21 22 23 2 11 2 11 4 5 4 5 12 16 12 16 13 17 13 17 1 13 1 13 12 19 12 19 11 19 11 19 -1.4291 1.0538 -179.512 30.8124 -152.7088 -158.2329 18.246 27.9157 -158.182 -142.7774 31.1249 178.0569 1.4205 -12.3505 173.8208 -156.0197 30.1516 -87.9488 150.5728 32.3488 57.4766 -64.0018 177.7742 -0.4491 -179.9297 178.9576 -0.523 -177.3651 -0.6448 3.3034 -179.9762 0.5691 -178.8744 179.8441 0.4007 -179.2433 0.6753 0.1274 -179.954 179.802 -0.2581 -0.7509 179.189 0.1919 -179.9733 -179.7269 0.1079 179.8128 -0.0233 -0.1273 -179.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5680 LenP2D= 18447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.42D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00489 0.00895 0.01287 0.01459 0.01469 0.01479 0.01689 0.01840 0.02038 0.02083 0.02097 0.02106 0.02141 0.02161 0.02297 0.03130 0.05509 0.07067 0.07534 0.14738 0.15716 0.15872 0.15892 0.15991 0.16003 0.16036 0.16098 0.18276 0.21153 0.22230 0.22463 0.23361 0.24399 0.24666 0.24979 0.25009 0.25127 0.25871 0.29089 0.30553 0.32182 0.32828 0.33351 0.33474 0.34256 0.34505 0.34672 0.34912 0.35015 0.39401 0.39563 0.42357 0.42820 0.44005 0.44445 0.44520 0.44865 0.45793 0.46899 0.50217 0.59231 0.95268 RFO step: Lambda=-6.47709567D-08. 1 2 0.00077779 0.00000052 0.00000093 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 D45 D46 D47 D48 D49 D50 D51 3.44488 3.44425 3.41844 2.37420 2.65336 2.70427 1.93044 2.53981 2.63508 2.77242 1.92888 2.69471 2.77303 2.68072 2.66777 2.64776 2.06862 2.66390 2.06737 2.67979 2.06669 2.09022 2.08883 2.08147 1.61205 2.18757 2.03520 2.05583 1.89645 2.11312 2.08463 2.06897 1.94176 2.09328 2.24808 1.91324 2.25214 2.11750 2.10588 2.11632 2.06042 2.05823 2.12355 2.10113 2.07140 2.11919 2.09259 2.07606 2.06772 2.13937 2.08642 2.10321 2.09353 2.16403 2.16986 1.94851 1.94685 1.94115 1.87665 1.90391 1.89001 1.90404 -0.03486 0.03404 -3.13401 0.60239 -2.57618 -2.64464 0.45998 0.34674 -2.83585 -2.68829 0.41230 3.13352 0.02774 0.05442 -3.04601 -2.89035 0.29240 -1.96553 2.18775 0.10420 0.98096 -1.14894 3.05070 -0.02489 3.14077 3.10530 -0.01223 -3.10774 -0.00219 0.04653 -3.13110 0.01803 -3.09864 -3.13720 0.02931 -3.11589 0.02549 -0.00348 3.13790 -3.14126 -0.00887 -0.02425 3.10814 0.01274 -3.13684 -3.12864 0.00496 3.12575 -0.00790 -0.00669 -3.14034 0.00003 0.00004 -0.00005 -0.00010 0.00001 0.00008 0.00000 0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00009 -0.00006 -0.00006 -0.00001 0.00014 -0.00001 0.00002 -0.00005 0.00000 -0.00003 -0.00010 -0.00002 0.00006 -0.00007 -0.00003 -0.00005 0.00006 -0.00002 -0.00009 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00021 0.00011 0.00004 -0.00008 0.00013 0.00007 -0.00010 0.00000 -0.00004 0.00004 0.00003 -0.00015 0.00012 -0.00014 0.00010 0.00004 -0.00011 0.00007 0.00004 -0.00004 -0.00001 0.00005 -0.00011 -0.00007 0.00018 -0.00011 0.00006 0.00005 -0.00008 0.00008 0.00000 0.00006 0.00006 0.00001 -0.00007 -0.00011 0.00005 0.00021 -0.00017 -0.00007 0.00034 0.00046 -0.00040 -0.00027 0.00098 0.00075 0.00171 0.00148 -0.00008 -0.00021 0.00011 0.00034 -0.00056 -0.00032 -0.00019 -0.00019 -0.00029 0.00048 0.00049 0.00038 0.00008 0.00000 0.00007 -0.00002 -0.00003 0.00009 -0.00001 0.00011 0.00002 -0.00001 0.00000 -0.00003 -0.00011 -0.00008 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00007 0.00013 -0.00008 -0.00005 0.00003 0.00016 0.00000 0.00002 -0.00018 -0.00007 0.00002 0.00005 -0.00004 -0.00002 0.00004 0.00001 0.00002 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 0.00003 -0.00008 -0.00017 0.00008 0.00006 0.00005 0.00004 -0.00009 0.00016 -0.00001 0.00001 0.00000 0.00007 -0.00008 0.00001 -0.00002 0.00008 -0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00005 0.00003 -0.00007 -0.00012 0.00004 0.00001 0.00003 0.00008 -0.00002 -0.00035 0.00031 0.00015 0.00038 0.00040 0.00005 0.00008 0.00008 0.00021 0.00041 0.00054 0.00033 0.00031 0.00039 0.00026 -0.00027 -0.00039 -0.00102 -0.00099 -0.00098 -0.00039 -0.00037 -0.00036 -0.00020 -0.00005 -0.00014 0.00001 -0.00010 -0.00007 -0.00017 -0.00015 0.00000 -0.00007 0.00008 0.00001 0.00018 0.00009 0.00000 -0.00009 0.00000 -0.00002 0.00007 0.00004 -0.00002 -0.00004 0.00007 0.00004 0.00001 0.00003 0.00003 0.00005 0.00022 0.00022 -0.00014 -0.00012 0.00002 0.00030 -0.00001 0.00004 -0.00022 -0.00007 -0.00001 -0.00004 -0.00005 0.00004 -0.00002 -0.00002 -0.00003 0.00004 -0.00001 -0.00006 -0.00002 0.00001 0.00001 0.00002 -0.00007 -0.00039 0.00019 0.00010 -0.00003 0.00017 -0.00001 0.00007 -0.00001 -0.00003 0.00004 0.00011 -0.00023 0.00012 -0.00016 0.00018 -0.00001 -0.00014 0.00007 0.00007 -0.00006 0.00001 0.00005 -0.00012 -0.00009 0.00021 -0.00011 0.00005 0.00006 -0.00003 0.00011 -0.00008 -0.00007 0.00010 0.00002 -0.00004 -0.00003 0.00003 -0.00014 0.00015 0.00008 0.00072 0.00087 -0.00034 -0.00019 0.00106 0.00095 0.00213 0.00202 0.00025 0.00010 0.00049 0.00061 -0.00083 -0.00071 -0.00121 -0.00118 -0.00128 0.00009 0.00012 0.00002 -0.00012 -0.00005 -0.00007 -0.00001 -0.00013 0.00001 -0.00018 -0.00004 0.00002 -0.00008 0.00008 -0.00002 0.00007 0.00001 0.00000 -0.00006 -0.00003 -0.00003 0.00007 0.00007 -0.00001 -0.00002 0.00005 0.00004 0.00002 0.00003 0.00002 0.00003 3.44510 3.44446 3.41829 2.37408 2.65338 2.70457 1.93043 2.53985 2.63486 2.77235 1.92887 2.69467 2.77298 2.68076 2.66775 2.64774 2.06859 2.66394 2.06737 2.67973 2.06667 2.09023 2.08884 2.08149 1.61198 2.18719 2.03539 2.05593 1.89643 2.11328 2.08462 2.06904 1.94175 2.09325 2.24812 1.91335 2.25191 2.11762 2.10572 2.11650 2.06041 2.05809 2.12363 2.10120 2.07135 2.11920 2.09264 2.07594 2.06763 2.13958 2.08631 2.10326 2.09358 2.16399 2.16997 1.94844 1.94678 1.94125 1.87666 1.90387 1.88998 1.90406 -0.03500 0.03419 -3.13393 0.60310 -2.57531 -2.64498 0.45979 0.34780 -2.83490 -2.68616 0.41432 3.13377 0.02784 0.05491 -3.04540 -2.89118 0.29169 -1.96674 2.18657 0.10292 0.98106 -1.14882 3.05072 -0.02501 3.14071 3.10523 -0.01223 -3.10787 -0.00217 0.04635 -3.13114 0.01805 -3.09872 -3.13712 0.02929 -3.11582 0.02550 -0.00348 3.13784 -3.14129 -0.00890 -0.02418 3.10821 0.01273 -3.13686 -3.12859 0.00500 3.12577 -0.00787 -0.00667 -3.14030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000018 0.002672 0.000778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.009489e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 10 10 11 11 12 13 15 15 15 12 5 8 14 9 14 18 9 14 15 20 8 9 10 11 12 16 13 17 13 19 21 22 23 1.823 1.8226 1.809 1.2564 1.4041 1.431 1.0215 1.344 1.3944 1.4671 1.0207 1.426 1.4674 1.4186 1.4117 1.4011 1.0947 1.4097 1.094 1.4181 1.0936 1.1061 1.1054 1.1015 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 9 9 14 2 14 14 15 8 8 9 2 2 7 4 4 5 7 7 12 8 8 13 1 1 10 11 11 12 3 3 4 6 6 6 21 21 22 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 14 18 18 9 15 20 20 9 10 10 7 11 11 5 7 7 12 16 16 13 17 17 10 13 13 12 19 19 4 6 6 21 22 23 22 23 23 92.3636 125.3388 116.6081 117.7905 108.6586 121.0727 119.4407 118.5431 111.2548 119.936 128.8053 109.6206 129.0383 121.324 120.6581 121.256 118.0533 117.928 121.6706 120.3859 118.6827 121.4208 119.8965 118.9495 118.4717 122.5768 119.543 120.5053 119.9502 123.9895 124.324 111.6415 111.5464 111.2196 107.5241 109.0861 108.2895 109.0934 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 8 5 5 14 14 18 18 9 9 18 18 2 2 15 15 20 20 14 14 14 20 20 20 9 9 10 10 8 8 10 10 8 8 9 9 2 2 7 7 7 7 16 16 8 8 17 17 1 1 10 2 2 2 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 5 8 8 9 9 9 9 14 14 14 14 9 9 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 9 7 11 5 7 5 7 3 6 3 6 4 7 3 4 3 4 21 22 23 21 22 23 2 11 2 11 4 5 4 5 12 16 12 16 13 17 13 17 1 13 1 13 12 19 12 19 11 19 11 -1.9976 1.9506 -179.5656 34.5143 -147.6041 -151.5266 26.355 19.8666 -162.4825 -154.0278 23.6231 179.5374 1.5893 3.1181 -174.5235 -165.6049 16.7535 -112.6166 125.3489 5.9704 56.2051 -65.8294 174.7921 -1.426 179.9526 177.9208 -0.7006 -178.0604 -0.1252 2.666 -179.3988 1.0331 -177.5393 -179.7481 1.6795 -178.5275 1.4603 -0.1993 179.7885 -179.981 -0.5081 -1.3896 178.0833 0.7299 -179.7279 -179.2581 0.2841 179.092 -0.4527 -0.3833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 233.6337999999999 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22405 0.97435 1.00989 1.08706 0.92710 1.79885 1.78826 1.80193 0.22717 0.22793 0.22761 0.87901 0.74539 0.91068 0.85041 0.63263 0.95322 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0.77674 0.16942 -0.04842 0.21817 1.17447 0.81437 0.79212 0.14869 0.84218 0.83444 0.82353 0.09979 0.08503 0.11626 1.17425 0.81445 0.73224 0.69610 0.76453 0.95568 0.96378 0.07614 0.20364 0.23235 0.51455 0.23653 0.51489 0.23030 0.49381 0.19142 0.51201 0.22662 0.49909 0.20644 0.51268 0.25533 0.51280 0.26019 0.50234 0.22341 0.7660 -3.2551 2.4033 4.1180 -87.0162 -99.2384 -104.4493 19.5429 -7.0460 -2.1443 9.8852 -2.3371 -7.5480 19.5429 -7.0460 -2.1443 -114.7803 21.4798 14.5312 -28.4900 -1.0701 30.4081 -31.6433 2.8309 10.4064 5.0084 -4314.5303 -1614.0309 -214.2386 329.8589 -39.5163 119.2223 -119.9186 24.0471 -115.3344 -1072.2804 -880.2366 -312.3919 -49.0362 -1.5058 31.5850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6337999999999 AuxInfo=1/0/N:15,13,11,10,12,7,8,9,14,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.1/rA:23ClSO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2;;;s2s7;s4s5s7;s7;s8;s1s10;s11s12;s3s4s6;s6;s10;s11;s4;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398408 0.000000 7.660448 4.690747 0.000000 5.724328 3.949434 2.374144 0.000000 6.507558 1.822616 3.037130 2.387969 0.000000 7.549344 6.010722 2.344909 2.337554 4.231965 0.000000 4.099317 2.652943 4.265432 2.502595 2.411381 4.831013 0.000000 4.609272 1.808958 5.116191 3.708812 2.620345 6.030361 1.425978 0.000000 5.388097 2.587604 2.971367 1.404100 1.344009 3.664266 1.467427 2.388284 0.000000 2.785500 4.014472 5.056619 3.086873 3.765931 5.201006 1.418577 2.462665 2.602835 0.000000 4.110421 2.912420 6.444060 4.953598 4.025331 7.289179 2.473759 1.411722 3.724158 2.867948 0.000000 1.822954 4.577526 6.371595 4.475523 4.812263 6.597765 2.416069 2.786514 3.825964 1.401136 2.443254 0.000000 2.792648 4.170795 6.985121 5.259581 4.940039 7.529778 2.829704 2.427023 4.283309 2.472606 1.409674 1.418083 0.000000 6.971668 4.751766 1.256370 1.431040 2.997506 1.394426 3.790606 4.873760 2.518689 4.404398 6.179095 5.790219 6.563551 0.000000 8.862206 7.170281 2.869111 3.722263 5.367036 1.467103 6.196382 7.349298 4.977202 6.578126 8.633274 7.968464 8.903633 2.491698 0.000000 2.911071 4.847781 4.892896 2.877827 4.233478 4.651728 2.200288 3.465834 2.920768 1.094664 3.962021 2.170968 3.459020 4.089499 5.991180 0.000000 4.965356 3.156944 7.212392 5.887239 4.624498 8.216058 3.470829 2.190911 4.578814 3.961888 1.094005 3.436019 2.172876 7.053683 9.533735 5.055792 0.000000 5.195586 4.628261 3.225675 1.021542 3.242591 2.492866 2.689756 4.047193 2.073618 2.814032 5.125667 4.190990 5.178297 2.110589 3.935803 2.322030 6.136948 0.000000 2.907846 5.082506 8.056687 6.338457 5.996659 8.589315 3.923093 3.426064 5.376488 3.452513 2.179083 2.180724 1.093643 7.643395 9.962327 4.345807 2.510128 6.210787 0.000000 7.311165 6.246090 3.230672 2.484022 4.524757 1.020721 4.864379 6.115030 3.830967 5.097094 7.312528 6.463866 7.457839 2.094154 2.150660 4.480079 8.269813 2.288382 8.492779 0.000000 9.669186 7.613031 3.542472 4.359028 5.791325 2.137233 6.853310 7.943730 5.557250 7.324384 9.267689 8.723420 9.612148 3.186487 1.106095 6.781158 10.131834 4.583583 10.683343 2.531944 0.000000 8.973707 8.007780 3.696734 4.345923 6.236063 2.132633 6.756832 8.002071 5.677784 6.931262 9.213412 8.285125 9.336165 3.256406 1.105361 6.204413 10.166635 4.358235 10.359707 2.579671 1.801346 0.000000 9.143265 6.995611 2.383591 3.925845 5.241682 2.082972 6.274265 7.321785 5.012554 6.776202 8.626776 8.149861 8.992286 2.525269 1.101465 6.288750 9.472088 4.356825 10.055449 3.001843 1.789228 1.797657 0.000000 0.6725414 0.2645639 0.1941893 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= 173 173 173 173 173 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 32722 LenC2= 5667 LenP2D= 18397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.19D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1444.10624785601 -1444.00184739302 0.104400462990 -1444.30589724437 -0.304049851341 -1444.23829524610 0.067601998264 -1444.39749652181 -0.159201275706 -1444.42568036962 -0.028183847814 -1444.42703357443 -0.001353204807 -1444.42755651299 -0.000522938557 -1444.42760588158 -0.000049368591 -1444.42761530474 -0.000009423165 -1444.42768527506 -0.000069970322 -1444.42768520620 0.000000068866 -1444.42768540755 -0.000000201353 -1444.42768554191 -0.000000134354 -1444.42768558013 -0.000000038226 -1444.42768558158 -0.000000001450 -1444.42768558174 -0.000000000160 -1444.42768558177 -0.000000000026 -1444.42768558177 -0.000000000001 -1444.42768558 19 1.440047040778e+03 -5.654791788050e+03 1.646107250490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.01363324e-01 -1.28064454e+00 9.45538137e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022911602 -0.040184000 -0.007695513 0.005968791 0.044368034 0.004583164 -0.018983167 0.049389264 -0.040159140 -0.001618540 0.010580097 0.000478630 -0.028062187 -0.001153068 0.002314008 -0.006993765 0.016757064 -0.003176542 -0.019424376 0.002515417 0.000502271 0.003608728 -0.009303817 -0.000493168 0.013649168 -0.026901296 -0.002046686 -0.002354645 -0.001702487 0.000284750 0.005650568 0.007801174 0.000525264 -0.012670385 0.018899442 0.003948054 0.007791412 0.000763121 -0.000250372 0.020862184 -0.057462832 0.038901335 -0.000301187 -0.007575933 -0.008257360 -0.000755378 -0.004200782 -0.001158148 0.002402035 0.002047216 0.000093932 -0.002351705 -0.001730610 0.001112753 0.001497944 -0.000519761 -0.000128742 0.006140951 -0.001931551 0.002256612 -0.000090354 0.001863813 0.003007613 -0.001652684 -0.000321289 0.000735765 0.004774990 -0.001997214 0.004621522 0.057462832 0.015929183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1444.44369079889 -1444.44371794075 -0.000027141858 -1444.44371743972 0.000000501030 -1444.44371808413 -0.000000644413 -1444.44371812988 -0.000000045747 -1444.44371814843 -0.000000018553 -1444.44371814898 -0.000000000549 -1444.44371814899 -0.000000000005 -1444.44371814900 -0.000000000010 -1444.44371814901 -0.000000000011 -1444.44371815 10 1.439342950625e+03 -5.625195828247e+03 1.631729871549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716931 -88.136806 -18.736876 -14.050741 -14.036105 -14.031611 -10.037506 -9.997663 -9.986388 -9.962710 -9.951779 -9.947401 -9.944372 -9.942821 -9.932538 -9.195932 -7.736747 -7.021789 -7.007872 -7.007602 -5.760057 -5.754815 -5.746485 -0.969004 -0.903518 -0.861612 -0.837380 -0.825191 -0.779565 -0.725341 -0.710814 -0.674328 -0.646848 -0.602706 -0.577630 -0.556676 -0.534826 -0.523560 -0.495522 -0.455137 -0.447950 -0.433217 -0.423601 -0.416637 -0.404039 -0.394014 -0.372038 -0.367468 -0.364346 -0.352785 -0.346444 -0.342146 -0.324249 -0.304669 -0.283930 -0.277919 -0.259121 -0.250466 -0.234248 -0.223079 -0.216981 -0.204756 -0.093400 -0.062796 -0.054675 -0.029741 -0.027364 0.009489 0.017993 0.030614 0.065447 0.081406 0.093197 0.107122 0.120352 0.127152 0.136478 0.140895 0.169327 0.173300 0.177243 0.185937 0.190089 0.204410 0.224422 0.227764 0.237141 0.246163 0.257386 0.266039 0.274076 0.295468 0.298707 0.315311 0.319962 0.330150 0.333622 0.346344 0.350739 0.359260 0.365413 0.368981 0.373733 0.377118 0.389269 0.395245 0.418983 0.431965 0.445883 0.452125 0.464946 0.480647 0.487597 0.493768 0.510225 0.523470 0.535250 0.543764 0.559038 0.575430 0.592783 0.594593 0.611196 0.617968 0.629081 0.652739 0.678709 0.682238 0.696780 0.738542 0.769298 0.769851 0.783313 0.802241 0.813208 0.830234 0.849242 0.857153 0.884417 0.899498 0.917589 0.950445 0.961086 0.976112 1.017780 1.059940 1.068759 1.089219 1.099169 1.119123 1.123400 1.145850 1.175488 1.256908 1.302745 1.350830 1.394670 1.468776 1.670890 5.069064 5.108519 5.161370 5.861814 5.894109 5.896162 7.400310 8.801972 22.246410 22.391911 22.475855 22.533050 22.538542 22.588308 22.653592 22.664185 22.756197 31.439148 31.462460 31.524118 41.543313 191.653243 217.704990 137.016881 121.096043 29.117501 22.045278 22.046975 22.047001 15.960427 15.955249 15.956550 15.952971 15.952618 15.954037 15.955249 15.955341 15.958299 21.398118 18.394194 20.478998 20.497678 20.497600 17.455456 17.461094 17.474282 2.331243 1.980495 2.116915 1.923580 1.974387 2.314029 1.791615 2.075156 1.955427 1.911273 1.644661 1.653425 1.672948 1.689650 1.553579 1.508358 1.475098 1.501150 1.571422 1.276191 1.699804 1.342838 1.092482 1.969023 1.624889 1.489353 1.557372 1.722901 1.464958 1.959877 1.577627 2.389472 1.819067 1.585504 1.816345 1.756881 2.080306 2.272825 1.901509 1.657218 1.644812 2.355089 2.273191 2.319231 2.136435 2.157953 1.789104 1.425040 1.874943 1.580378 1.316452 1.501595 1.282920 1.449135 1.085754 1.070283 1.487847 1.543055 1.765745 1.563819 1.632165 1.613817 1.380049 1.618771 1.275550 1.431100 1.517855 1.340084 2.059974 1.623853 1.407107 1.509590 1.997995 1.768449 2.118882 1.853194 1.797186 1.739780 2.098433 1.990068 2.284969 1.799281 2.073039 2.413634 2.457572 1.722022 2.333252 2.273800 1.710058 2.750023 2.071005 3.259366 2.446499 2.213853 2.294006 2.909299 2.405049 2.720877 2.373666 2.245829 2.231897 2.587128 3.008810 3.064464 2.665321 2.342133 2.525047 2.777619 2.666711 2.602215 2.546763 2.887038 2.765825 2.712082 2.816264 2.760742 2.918717 2.991945 2.855537 2.982899 2.984062 2.898898 2.591584 2.743463 2.973962 2.648009 3.049968 2.933402 2.822938 3.050110 2.806027 3.623491 3.783625 3.085553 4.164888 5.092872 13.832744 13.880619 13.859970 16.518550 16.515416 16.580227 29.762961 34.864927 57.409373 57.395490 57.409935 57.404464 57.393428 57.404165 57.398853 57.393383 57.383674 80.071794 80.073595 80.068491 105.846823 495.251222 561.930834 1.439342950625D+03 PT1821.600S 2017-10-13T21:40:15.000+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 23 Cl S O N N N C C C C C C C C C H H H H H H H H -0.009352 0.458944 -0.187356 -0.504362 -0.372534 -0.397279 0.380458 -0.424390 0.227073 -0.333418 -0.226402 -0.162488 -0.212459 0.269123 -0.613151 0.248917 0.254811 0.314774 0.261374 0.294469 0.231989 0.227010 0.274248 0.00000 -14.03161 -10.03751 -9.99766 -9.98639 -9.96271 -9.95178 -9.94740 -9.94437 -9.94282 -9.93254 -9.19593 -7.73675 -7.02179 -7.00787 -7.00760 -5.76006 -5.75481 -5.74649 -0.96900 -0.90352 -0.86161 -0.83738 -0.82519 -0.77956 -0.72534 -0.71081 -0.67433 -0.64685 -0.60271 -0.57763 -0.55668 -0.53483 -0.52356 -0.49552 -0.45514 -0.44795 -0.43322 -0.42360 -0.41664 -0.40404 -0.39401 -0.37204 -0.36747 -0.36435 -0.35278 -0.34644 -0.34215 -0.32425 -0.30467 -0.28393 -0.27792 -0.25912 -0.25047 -0.23425 -0.22308 -0.21698 -0.20476 -0.09340 -0.06280 -0.05467 -0.02974 -0.02736 0.00949 0.01799 0.03061 0.06545 0.08141 0.09320 0.10712 0.12035 0.12715 0.13648 0.14089 0.16933 0.17330 0.17724 0.18594 0.19009 0.20441 0.22442 0.22776 0.23714 0.24616 0.25739 0.26604 0.27408 0.29547 0.29871 0.31531 0.31996 0.33015 0.33362 0.34634 0.35074 0.35926 0.36541 0.36898 0.37373 0.37712 0.38927 0.39525 0.41898 0.43197 0.44588 0.45213 0.46495 0.48065 0.48760 0.49377 0.51023 0.52347 0.53525 0.54376 0.55904 0.57543 0.59278 0.59459 0.61120 0.61797 0.62908 0.65274 0.67871 0.68224 0.69678 0.73854 0.76930 0.76985 0.78331 0.80224 0.81321 0.83023 0.84924 0.85715 0.88442 0.89950 0.91759 0.95045 0.96109 0.97611 1.01778 1.05994 1.06876 1.08922 1.09917 1.11912 1.12340 1.14585 1.17549 1.25691 1.30275 1.35083 1.39467 1.46878 1.67089 5.06906 5.10852 5.16137 5.86181 5.89411 5.89616 7.40031 8.80197 22.24641 22.39191 22.47586 22.53305 22.53854 22.58831 22.65359 22.66419 22.75620 31.43915 31.46246 31.52412 41.54331 191.65324 217.70499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22402 0.97466 1.01024 1.08868 0.92975 1.79939 1.78599 1.80210 0.22752 0.22859 0.22788 0.88114 0.71022 0.90949 0.89383 0.64489 0.97105 0.74115 1.22718 0.97980 1.00562 1.11359 0.85432 1.78685 1.79645 1.80929 0.21254 0.21071 0.20902 0.55301 0.68037 0.83989 0.25363 0.47579 0.86873 1.13253 0.85917 0.97686 0.85019 1.26639 1.07216 1.04081 0.41401 0.30488 0.31837 1.15908 0.83122 0.81703 0.73006 0.97180 0.98260 1.17982 0.17627 0.18933 0.45441 1.16024 0.82978 0.91491 0.92958 0.94664 0.92068 0.89849 0.27636 0.12910 0.33069 1.15912 0.83130 0.82005 0.69571 0.97523 1.07352 1.06828 0.16133 0.31778 0.30330 1.17431 0.81387 0.75192 0.43283 0.89396 0.91158 0.81982 -0.04946 -0.34752 0.20269 1.17438 0.81386 0.73691 0.72919 0.93302 0.85586 0.80534 0.03180 0.03189 0.27832 1.17436 0.81404 0.77319 0.24020 0.88376 0.85190 0.82751 0.04399 -0.03179 0.19211 1.17434 0.81401 0.74877 0.53663 0.91043 0.93005 0.78624 0.07961 0.13542 0.22457 1.17437 0.81412 0.75248 0.53624 0.91195 0.93342 0.77208 0.01959 0.10267 0.21842 1.17449 0.81399 0.74942 0.64081 0.91481 0.78926 0.83186 -0.02393 -0.03124 0.24489 1.17440 0.81411 0.75601 0.51899 0.94693 0.89247 0.77013 0.16270 -0.04706 0.22434 1.17450 0.81443 0.79151 0.13305 0.83319 0.83666 0.81450 0.11476 0.08123 0.11328 1.17424 0.81446 0.73213 0.69510 0.77498 0.96725 0.94789 0.07831 0.20658 0.20756 0.51099 0.23898 0.51242 0.23444 0.49510 0.19966 0.51022 0.22741 0.49715 0.20539 0.51119 0.25990 0.51174 0.26295 0.50312 0.21684 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O N N N C C C C C C C C C H H H H H H H H -0.053288 0.382043 -0.235373 -0.491627 -0.336474 -0.405620 0.396001 -0.390566 0.230728 -0.340059 -0.235329 -0.104345 -0.213008 0.292894 -0.598482 0.250036 0.253135 0.305243 0.262369 0.297459 0.228912 0.225313 0.280040 0.00000 3.43626991e-01 -1.51981462e+00 9.21593263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8734 -3.8630 2.3425 4.6014 -88.2665 -100.0536 -104.9490 23.4731 -6.6644 -2.5205 9.4899 -2.2972 -7.1927 23.4731 -6.6644 -2.5205 -97.2579 11.6465 11.6199 -34.0535 -12.8473 23.1699 -30.7837 -1.4711 8.5908 2.2297 -4241.3502 -1797.1325 -212.6646 386.8944 -26.4875 158.9107 -117.4771 32.5934 -115.0159 -1079.9708 -866.8505 -344.8597 -43.2402 4.7845 39.7023 0 -1444.4437181 4.01E-9 3.404E-5 7.0554988,-1.7079186,-5.3475803,17.451704,-4.9548062,-1.8739582 C01 [X(C9H8Cl1N3O1S1)] 0.343627 -1.5198146 0.9215933 @ 0.000009545 -0.000028821 0.000003989 0.000081863 0.000000300 -0.000019540 0.000041918 -0.000077319 0.000044436 0.000065988 -0.000057527 0.000061906 -0.000047165 -0.000017444 -0.000000026 0.000010337 0.000074697 -0.000005878 0.000004747 0.000010297 -0.000006012 -0.000056447 0.000000791 0.000007210 0.000009884 0.000004275 -0.000003901 -0.000005688 -0.000029664 -0.000006666 0.000007099 0.000023289 0.000004048 -0.000018829 0.000060207 0.000015125 0.000016248 -0.000022829 -0.000001359 -0.000144262 0.000072040 -0.000071808 0.000016898 -0.000015383 -0.000007653 0.000001534 0.000000157 0.000006993 -0.000000284 -0.000000521 -0.000003553 0.000004985 0.000002641 -0.000015098 -0.000001715 -0.000003570 0.000002701 0.000009748 -0.000006373 -0.000007050 -0.000001150 0.000006390 0.000003543 -0.000004564 0.000000610 0.000002486 -0.000000691 0.000003760 -0.000003891 233.6337999999999 AuxInfo=1/0/N:15,13,11,10,12,7,8,9,14,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.1/rA:23ClSO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2;;;s2s7;s4s5s7;s7;s8;s1s10;s11s12;s3s4s6;s6;s10;s11;s4;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000184546 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8ClN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.6337999999999 0 1 AuxInfo=1/0/N:15,13,11,10,12,7,8,9,14,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.1/rA:23ClSO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2;;;s2s7;s4s5s7;s7;s8;s1s10;s11s12;s3s4s6;s6;s10;s11;s4;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23377.inp" -scrdir="/scratch/" chk=000184546-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 000184546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 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 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| 0.000130 0.000041 0.023478 0.007308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.343521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.6792954981 182 416 182 62 62 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6337999999999 AuxInfo=1/0/N:15,13,11,10,12,7,8,9,14,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.1/rA:23ClSO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2;;;s2s7;s4s5s7;s7;s8;s1s10;s11s12;s3s4s6;s6;s10;s11;s4;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398407 0.000000 7.660447 4.690748 0.000000 5.724327 3.949434 2.374144 0.000000 6.507557 1.822616 3.037130 2.387969 0.000000 7.549344 6.010722 2.344909 2.337554 4.231966 0.000000 4.099317 2.652942 4.265432 2.502595 2.411380 4.831013 0.000000 4.609271 1.808959 5.116191 3.708813 2.620345 6.030362 1.425977 0.000000 5.388096 2.587605 2.971367 1.404099 1.344009 3.664266 1.467426 2.388284 0.000000 2.785500 4.014473 5.056619 3.086872 3.765931 5.201006 1.418577 2.462665 2.602835 0.000000 4.110422 2.912419 6.444060 4.953598 4.025331 7.289179 2.473759 1.411722 3.724158 2.867949 0.000000 1.822954 4.577526 6.371594 4.475523 4.812262 6.597765 2.416069 2.786513 3.825964 1.401136 2.443254 0.000000 2.792647 4.170795 6.985120 5.259581 4.940038 7.529778 2.829704 2.427022 4.283310 2.472607 1.409674 1.418082 0.000000 6.971667 4.751767 1.256370 1.431040 2.997506 1.394426 3.790606 4.873760 2.518689 4.404398 6.179095 5.790219 6.563551 0.000000 8.862206 7.170282 2.869112 3.722263 5.367036 1.467102 6.196382 7.349298 4.977202 6.578126 8.633274 7.968464 8.903633 2.491698 0.000000 2.911071 4.847782 4.892896 2.877827 4.233478 4.651729 2.200289 3.465834 2.920768 1.094664 3.962022 2.170968 3.459020 4.089499 5.991180 0.000000 4.965355 3.156945 7.212392 5.887239 4.624498 8.216058 3.470828 2.190911 4.578814 3.961888 1.094005 3.436018 2.172876 7.053683 9.533735 5.055792 0.000000 5.195585 4.628262 3.225675 1.021542 3.242590 2.492867 2.689756 4.047193 2.073617 2.814031 5.125667 4.190989 5.178296 2.110589 3.935803 2.322030 6.136948 0.000000 2.907845 5.082506 8.056686 6.338457 5.996659 8.589315 3.923093 3.426064 5.376488 3.452512 2.179083 2.180723 1.093643 7.643395 9.962326 4.345807 2.510128 6.210786 0.000000 7.311164 6.246090 3.230672 2.484022 4.524757 1.020722 4.864378 6.115030 3.830967 5.097093 7.312528 6.463865 7.457838 2.094154 2.150659 4.480079 8.269813 2.288381 8.492778 0.000000 9.669186 7.613031 3.542472 4.359029 5.791325 2.137233 6.853310 7.943731 5.557250 7.324384 9.267689 8.723420 9.612148 3.186487 1.106095 6.781158 10.131835 4.583584 10.683343 2.531945 0.000000 8.973707 8.007780 3.696734 4.345923 6.236063 2.132633 6.756833 8.002071 5.677784 6.931262 9.213412 8.285126 9.336165 3.256407 1.105362 6.204413 10.166636 4.358236 10.359707 2.579671 1.801346 0.000000 9.143265 6.995612 2.383592 3.925846 5.241682 2.082972 6.274266 7.321785 5.012554 6.776203 8.626776 8.149862 8.992286 2.525269 1.101466 6.288750 9.472089 4.356825 10.055449 3.001844 1.789228 1.797657 0.000000 C9H8ClN3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233.6337999999999 AuxInfo=1/0/N:15,13,11,10,12,7,8,9,14,1,6,4,5,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.1/rA:23ClSO1NN2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2;;;s2s7;s4s5s7;s7;s8;s1s10;s11s12;s3s4s6;s6;s10;s11;s4;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6725413 0.2645639 0.1941893 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= 6555 NPrTT= 32722 LenC2= 5667 LenP2D= 18397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.19D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1444.12773039393 -1443.52949446890 0.598235925031 -1444.15022498978 -0.620730520879 -1444.38202451692 -0.231799527148 -1444.40050663588 -0.018482118959 -1444.43964696940 -0.039140333518 -1444.44306314508 -0.003416175681 -1444.44353958312 -0.000476438038 -1444.44363405262 -0.000094469499 -1444.44366316099 -0.000029108373 -1444.44367267304 -0.000009512048 -1444.44367556401 -0.000002890966 -1444.44370905823 -0.000033494225 -1444.44370853066 0.000000527573 -1444.44370937087 -0.000000840209 -1444.44370944200 -0.000000071132 -1444.44370948507 -0.000000043067 -1444.44370948747 -0.000000002402 -1444.44370948753 -0.000000000060 -1444.44370948755 -0.000000000023 -1444.44370948755 0.000000000005 -1444.44370949 21 1.439342868179e+03 -5.625195481223e+03 1.631729608058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740791. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 4.87D+02 1.37D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 1.91D+02 3.83D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 1.36D+00 1.91D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 1.64D-03 5.64D-03. 58 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 6.94D-07 9.16D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 9.38D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 8.82D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.874 1.353 176.620 -4.398 6.220 69.963 369.644 24.797 402.303 -9.262 25.126 119.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1054.100S 2017-10-13T21:44:48.000+02:00 -100.71693 -88.13682 -18.73687 -14.05075 -14.03610 -14.03162 -10.03750 -9.99767 -9.98639 -9.96272 -9.95179 -9.94740 -9.94437 -9.94283 -9.93254 -9.19593 -7.73676 -7.02179 -7.00788 -7.00761 -5.76007 -5.75482 -5.74649 -0.96900 -0.90352 -0.86161 -0.83738 -0.82519 -0.77957 -0.72534 -0.71082 -0.67433 -0.64685 -0.60271 -0.57763 -0.55668 -0.53483 -0.52356 -0.49552 -0.45514 -0.44795 -0.43322 -0.42360 -0.41664 -0.40404 -0.39402 -0.37204 -0.36747 -0.36435 -0.35279 -0.34644 -0.34215 -0.32425 -0.30467 -0.28393 -0.27792 -0.25912 -0.25047 -0.23425 -0.22308 -0.21698 -0.20476 -0.09340 -0.06280 -0.05468 -0.02974 -0.02736 0.00949 0.01799 0.03061 0.06545 0.08140 0.09320 0.10712 0.12036 0.12715 0.13647 0.14089 0.16932 0.17329 0.17724 0.18593 0.19008 0.20439 0.22441 0.22776 0.23716 0.24614 0.25741 0.26604 0.27406 0.29549 0.29870 0.31529 0.31996 0.33013 0.33361 0.34635 0.35076 0.35926 0.36540 0.36898 0.37371 0.37710 0.38926 0.39524 0.41899 0.43196 0.44589 0.45212 0.46493 0.48063 0.48758 0.49374 0.51022 0.52345 0.53526 0.54378 0.55902 0.57542 0.59277 0.59458 0.61118 0.61795 0.62910 0.65274 0.67871 0.68225 0.69678 0.73853 0.76930 0.76985 0.78328 0.80225 0.81321 0.83022 0.84923 0.85715 0.88441 0.89949 0.91760 0.95042 0.96106 0.97611 1.01776 1.05995 1.06873 1.08919 1.09916 1.11915 1.12339 1.14580 1.17544 1.25691 1.30276 1.35085 1.39466 1.46873 1.67088 5.06905 5.10852 5.16136 5.86185 5.89413 5.89617 7.40029 8.80199 22.24641 22.39191 22.47585 22.53305 22.53855 22.58830 22.65359 22.66418 22.75619 31.43915 31.46246 31.52411 41.54331 191.65323 217.70499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S O N N N C C C C C C C C C H H H H H H H H -0.053281 0.382136 -0.235386 -0.491666 -0.336449 -0.405635 0.396102 -0.390730 0.230637 -0.339973 -0.235344 -0.104338 -0.213021 0.292994 -0.598488 0.249995 0.253117 0.305239 0.262376 0.297453 0.228907 0.225311 0.280045 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S O N N N C C C C C C C C C -0.053281 0.382136 -0.235386 -0.186427 -0.336449 -0.108182 0.396102 -0.390730 0.230637 -0.089978 0.017773 -0.104338 0.049355 0.292994 0.135775 0.00000 -4.16902353e-01 -1.37025238e+00 -1.10717335e+00 2.11874323e+02 1.35255040e+00 1.76619565e+02 -4.39825320e+00 6.21991924e+00 6.99630369e+01 -5.0063 -0.0030 -0.0022 -0.0016 2.3601 4.8247 28.0577 42.6055 65.9444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0182 42.6018 65.9402 99.3209 108.2243 143.2417 160.3395 194.3959 236.5595 258.5923 287.5573 311.4606 315.4107 370.8028 398.0922 419.7743 437.7146 499.2187 511.9574 533.9768 552.3736 582.1171 642.7691 680.5564 692.4164 697.8859 733.4488 760.1795 810.8990 864.2789 868.0723 926.0299 953.7015 1023.6116 1065.8740 1073.7018 1126.6557 1137.3737 1139.0277 1153.0587 1201.3197 1249.8433 1289.2999 1387.8325 1404.0425 1416.8998 1425.0866 1454.5629 1478.3751 1482.0600 1487.1534 1512.9094 1565.3908 1589.4679 1675.5832 2978.9227 3058.0174 3112.2375 3151.0709 3155.5278 3177.5022 3539.7935 3556.1669 5.2988 4.4236 5.5724 3.2608 1.4611 4.1031 4.6589 5.6575 6.3405 8.0007 6.2309 14.2985 5.9845 5.5800 1.4048 2.9494 4.3587 2.4517 1.9519 5.7918 8.5843 7.7635 5.5174 5.3056 9.2311 7.2219 5.3304 6.6273 1.3466 2.1376 3.0469 4.6241 1.3417 7.1288 1.9296 6.3177 1.2837 1.5928 2.2706 1.6917 2.1471 1.3664 2.9770 6.2300 3.3221 3.1269 1.1565 1.3765 2.6332 3.1876 1.1065 1.3777 7.4654 7.3013 6.6266 1.0353 1.1027 1.0979 1.0926 1.0890 1.0973 1.0765 1.0772 0.0025 0.0047 0.0143 0.0190 0.0101 0.0496 0.0706 0.1260 0.2091 0.3152 0.3036 0.8172 0.3508 0.4520 0.1312 0.3062 0.4920 0.3600 0.3014 0.9730 1.5432 1.5500 1.3431 1.4478 2.6076 2.0724 1.6895 2.2564 0.5217 0.9408 1.3528 2.3363 0.7190 4.4008 1.2916 4.2912 0.9600 1.2140 1.7356 1.3252 1.8257 1.2576 2.9157 7.0699 3.8585 3.6987 1.3839 1.7158 3.3908 4.1251 1.4418 1.8580 10.7783 10.8681 10.9616 5.4129 6.0756 6.2658 6.3917 6.3890 6.5273 7.9471 8.0260 7.7375 4.2866 4.1470 1.0586 0.6669 0.8289 0.5492 4.3502 2.7773 1.0433 2.1146 2.6092 5.3867 34.2525 25.6383 11.1651 0.6438 47.3150 158.6058 35.8001 9.9358 11.4403 3.0008 8.6944 13.5809 4.9289 10.8739 34.0987 39.4243 11.8917 28.3164 1.5240 0.0114 31.9811 28.3726 25.6482 0.6671 55.2787 12.9129 4.1725 370.2707 12.8442 4.4965 23.4924 15.7118 121.3091 28.2369 222.9179 415.3824 73.0657 38.3267 162.9855 6.5756 11.1334 197.1150 90.1018 37.8696 2.0647 2.0029 1.2672 3.4759 7.1667 25.6192 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.03 0.00 0.05 0.02 0.01 -0.01 -0.24 -0.22 0.23 0.02 0.03 -0.21 0.00 0.01 -0.13 0.06 0.11 -0.07 0.01 0.01 -0.08 0.02 0.01 0.00 0.00 0.01 -0.14 0.02 0.01 -0.06 0.02 0.01 0.08 0.02 0.00 0.02 0.03 0.00 0.10 -0.06 -0.04 0.01 0.00 0.05 0.10 0.03 0.01 -0.11 0.02 0.00 0.14 0.08 0.10 -0.40 0.03 0.00 0.16 0.22 0.29 -0.21 0.11 0.24 0.29 -0.01 0.00 -0.09 -0.16 -0.13 0.26 0.10 -0.04 -0.02 -0.04 0.05 0.04 0.00 0.08 -0.13 0.01 0.08 -0.13 -0.02 0.08 -0.06 -0.08 -0.12 0.08 0.01 0.04 -0.04 -0.01 0.02 0.04 0.00 0.07 -0.08 0.04 0.03 -0.06 -0.01 -0.02 0.11 0.05 -0.01 0.00 0.03 -0.03 0.09 -0.02 0.02 -0.07 -0.13 -0.21 0.20 0.06 0.04 -0.12 -0.02 -0.03 0.17 -0.01 0.09 -0.15 0.03 -0.06 0.14 -0.08 -0.22 0.13 -0.06 -0.47 0.17 -0.28 -0.17 0.43 -0.10 -0.04 0.08 0.14 -0.05 0.09 -0.06 0.07 0.00 0.04 -0.16 0.12 -0.02 0.08 0.05 -0.02 0.10 0.12 -0.09 -0.01 -0.09 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