Gaussian 09 GINC-KIMIK2028 CBGUSER 000107932 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.3719999999999 0 1 AuxInfo=1/0/N:11,10,13,7,6,9,15,14,12,8,2,5,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s6;s2s7;s6;s7;s3s8;s9s12;s4s10;s5s11s14;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22528.inp" -scrdir="/scratch/" chk=000107932.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 9 10 10 11 11 12 13 14 8 9 12 14 15 7 8 10 9 11 12 13 14 16 15 17 13 18 15 1.7469 1.7355 1.7323 1.7296 1.7296 1.4152 1.4043 1.4045 1.4045 1.4044 1.3951 1.395 1.3952 1.0872 1.3952 1.0875 1.3917 1.0885 1.3917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 9 1 1 6 2 2 7 6 6 14 7 7 15 3 3 8 9 9 12 4 4 10 5 5 11 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 8 10 10 9 11 11 6 12 12 7 13 13 14 16 16 15 17 17 8 13 13 12 18 18 10 15 15 11 14 14 119.2821 119.2726 121.4453 119.2726 119.2806 121.4468 121.0522 118.2721 120.6756 123.1267 116.2013 120.6721 120.679 121.5299 117.7911 120.6739 121.1797 118.1464 122.937 117.017 120.0459 120.0517 120.0041 119.9442 117.8621 122.0972 120.0407 117.8546 122.0921 120.0533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 1 1 6 6 2 2 7 7 6 6 16 16 7 7 17 17 3 3 8 8 4 4 10 10 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 9 11 9 11 1 12 1 12 14 16 14 16 2 13 2 13 15 17 15 17 3 13 3 13 12 18 12 18 4 15 4 15 5 14 5 14 9 18 9 18 5 11 5 11 0.0044 179.9953 -179.9953 -0.0044 -179.9484 0.0001 0.0514 179.9999 -0.0003 -179.9845 -180.0 0.0157 179.9714 -0.0092 -0.0193 -179.9999 0.0094 -179.9905 -179.9999 0.0002 -0.1463 179.9499 179.9038 0.0 -179.9724 0.041 0.0094 -179.9771 -179.9583 0.0001 0.0266 179.985 -179.9618 -0.0096 0.0381 179.9903 -179.9141 0.0724 -0.0048 179.9818 -0.0885 179.9613 179.9549 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 6786 NPrTT= 32197 LenC2= 5660 LenP2D= 17771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.25D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01980 0.01996 0.02001 0.02083 0.02088 0.02091 0.02091 0.02093 0.02094 0.02163 0.02166 0.02169 0.02169 0.02181 0.02181 0.14796 0.16000 0.16005 0.19347 0.23227 0.23971 0.24691 0.25000 0.25000 0.25000 0.25000 0.25000 0.25034 0.25341 0.27557 0.30981 0.32198 0.32489 0.32557 0.35017 0.35119 0.35236 0.38623 0.41463 0.42078 0.43882 0.44316 0.45681 0.45753 0.45814 0.46192 0.46797 0.52398 RFO step: Lambda=-5.78313581D-05 EMin= 1.97979785D-02 1 2 3 0.00214263 0.00000813 0.00000000 0.00000531 0.00000247 0.00000247 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.41534 3.42113 3.40431 3.40697 3.40721 2.74820 2.71864 2.70176 2.71289 2.69950 2.64129 2.62788 2.63384 2.06615 2.63312 2.06683 2.69428 2.06616 2.70295 2.08133 2.06884 2.13302 2.05987 2.07868 2.14463 2.08424 2.09874 2.10021 2.09441 2.06241 2.12637 2.11234 2.08767 2.08317 2.11099 2.08550 2.08669 2.12582 2.04920 2.10816 2.09044 2.10681 2.08593 2.07664 2.10608 2.10046 2.08071 2.10742 2.09505 0.00001 3.14159 3.14148 -0.00013 -3.14155 0.00022 0.00017 -3.14124 0.00005 -3.14153 3.14151 -0.00006 3.14152 -0.00013 -0.00007 3.14147 0.00003 -3.14155 -3.14157 0.00004 0.00022 3.14144 -3.14155 -0.00033 3.14157 -0.00010 0.00003 3.14155 -3.14157 0.00013 0.00000 -3.14148 3.14158 0.00015 -0.00003 -3.14147 3.14144 -0.00007 0.00020 -3.14131 0.00005 3.14148 3.14153 -0.00022 0.00051 0.00221 0.00112 0.00087 0.00070 -0.00097 -0.00036 0.00022 -0.00108 -0.00019 -0.00192 -0.00100 -0.00109 -0.00045 -0.00108 -0.00038 -0.00037 -0.00057 -0.00112 -0.00048 0.00013 0.00035 -0.00045 0.00023 0.00022 -0.00011 -0.00033 0.00044 -0.00068 -0.00070 0.00138 -0.00066 -0.00009 0.00076 -0.00062 -0.00012 0.00074 0.00014 -0.00069 0.00055 -0.00144 0.00111 0.00033 -0.00034 -0.00009 0.00043 -0.00041 -0.00008 0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00542 0.00776 0.00672 0.00715 0.00689 0.00125 0.00078 0.00071 0.00130 0.00041 -0.00299 -0.00290 -0.00295 0.00058 -0.00264 0.00046 0.00078 0.00034 0.00147 -0.00085 0.00045 0.00041 -0.00215 0.00014 0.00201 -0.00260 0.00194 0.00066 -0.00426 0.00074 0.00352 -0.00135 -0.00218 0.00353 -0.00121 -0.00219 0.00340 -0.00120 -0.00057 0.00177 -0.00295 0.00321 -0.00026 0.00087 -0.00184 0.00097 0.00100 -0.00200 0.00100 -0.00001 0.00001 -0.00002 0.00000 -0.00011 0.00001 -0.00010 0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00006 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00033 0.00011 0.00021 -0.00001 -0.00006 -0.00010 -0.00002 -0.00006 -0.00009 0.00000 -0.00005 0.00004 -0.00008 0.00002 -0.00008 0.00003 -0.00020 -0.00015 0.00001 0.00005 0.00019 0.00007 0.00009 -0.00002 -0.00105 0.00353 0.00019 -0.00103 -0.00142 -0.00251 -0.00068 0.00075 -0.00307 -0.00012 -0.00217 -0.00002 -0.00019 -0.00186 -0.00050 -0.00149 -0.00063 -0.00209 -0.00315 -0.00168 0.00047 0.00121 -0.00052 0.00123 -0.00071 0.00129 -0.00276 0.00147 -0.00054 -0.00359 0.00413 -0.00199 -0.00017 0.00216 -0.00204 -0.00016 0.00220 0.00131 -0.00271 0.00140 -0.00481 0.00389 0.00092 -0.00198 0.00087 0.00112 -0.00235 0.00114 0.00121 -0.00003 -0.00001 0.00011 0.00014 0.00007 -0.00025 -0.00008 -0.00040 -0.00005 -0.00006 0.00010 0.00009 0.00004 0.00016 0.00001 0.00013 -0.00001 -0.00003 0.00002 -0.00001 -0.00052 0.00009 -0.00020 0.00041 0.00012 0.00019 0.00000 0.00007 0.00006 -0.00016 0.00006 -0.00015 0.00009 -0.00020 0.00011 -0.00018 0.00030 0.00023 -0.00029 -0.00036 -0.00023 0.00006 -0.00001 0.00029 0.00436 0.01129 0.00692 0.00612 0.00548 -0.00127 0.00010 0.00146 -0.00177 0.00029 -0.00516 -0.00291 -0.00314 -0.00128 -0.00313 -0.00104 0.00015 -0.00175 -0.00168 -0.00253 0.00092 0.00162 -0.00266 0.00136 0.00130 -0.00131 -0.00082 0.00212 -0.00480 -0.00285 0.00766 -0.00334 -0.00235 0.00569 -0.00325 -0.00235 0.00559 0.00011 -0.00327 0.00316 -0.00775 0.00710 0.00066 -0.00112 -0.00098 0.00209 -0.00136 -0.00086 0.00222 -0.00004 0.00001 0.00009 0.00014 -0.00004 -0.00024 -0.00017 -0.00038 -0.00004 -0.00009 0.00009 0.00005 0.00009 0.00017 0.00004 0.00012 -0.00003 -0.00005 0.00002 0.00000 -0.00019 0.00020 0.00001 0.00040 0.00006 0.00009 -0.00002 0.00001 -0.00003 -0.00016 0.00001 -0.00012 0.00000 -0.00017 0.00003 -0.00015 0.00010 0.00007 -0.00028 -0.00031 -0.00004 0.00014 0.00009 0.00027 3.41970 3.43242 3.41122 3.41309 3.41268 2.74694 2.71874 2.70322 2.71112 2.69979 2.63613 2.62496 2.63070 2.06487 2.62999 2.06579 2.69443 2.06441 2.70127 2.07880 2.06976 2.13463 2.05721 2.08004 2.14593 2.08293 2.09792 2.10233 2.08960 2.05956 2.13402 2.10900 2.08532 2.08886 2.10775 2.08315 2.09228 2.12593 2.04593 2.11132 2.08269 2.11391 2.08659 2.07552 2.10511 2.10255 2.07936 2.10656 2.09727 -0.00004 -3.14159 3.14156 0.00001 -3.14159 -0.00002 0.00000 3.14157 0.00001 3.14157 -3.14158 -0.00001 -3.14158 0.00004 -0.00003 3.14159 0.00000 3.14159 -3.14155 0.00004 0.00002 -3.14154 -3.14154 0.00008 -3.14156 -0.00001 0.00001 3.14156 3.14158 -0.00003 0.00001 3.14158 3.14158 -0.00003 -0.00001 3.14157 3.14154 0.00000 -0.00007 3.14157 0.00000 -3.14157 -3.14156 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002210 0.000566 0.009617 0.002144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.430562e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 6 6 7 7 8 9 10 10 11 11 12 13 14 8 9 12 14 15 7 8 10 9 11 12 13 14 16 15 17 13 18 15 1.8073 1.8104 1.8015 1.8029 1.803 1.4543 1.4386 1.4297 1.4356 1.4285 1.3977 1.3906 1.3938 1.0934 1.3934 1.0937 1.4258 1.0934 1.4303 -DE/DX = 0.0005|-DE/DX = 0.0022|-DE/DX = 0.0011|-DE/DX = 0.0009|-DE/DX = 0.0007|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0019|-DE/DX = -0.001|-DE/DX = -0.0011|-DE/DX = -0.0005|-DE/DX = -0.0011|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0011 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 7 7 8 6 6 9 1 1 6 2 2 7 6 6 14 7 7 15 3 3 8 9 9 12 4 4 10 5 5 11 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 8 10 10 9 11 11 6 12 12 7 13 13 14 16 16 15 17 17 8 13 13 12 18 18 10 15 15 11 14 14 119.2513 118.5359 122.2128 118.0218 119.0998 122.8784 119.4181 120.2489 120.333 120.0008 118.1674 121.8318 121.0284 119.6148 119.3568 120.9509 119.4904 119.5587 121.8006 117.4107 120.7888 119.7733 120.7115 119.5151 118.9829 120.6697 120.3474 119.2159 120.7465 120.0375 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0014|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = -0.0014|-DE/DX = 0.0011|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 1 1 6 6 2 2 7 7 6 6 16 16 7 7 17 17 3 3 8 8 4 4 10 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 9 11 9 11 1 12 1 12 14 16 14 16 2 13 2 13 15 17 15 17 3 13 3 13 12 18 12 18 4 15 4 15 5 14 5 14 9 18 9 18 5 11 5 0.0005 -180.0001 179.9933 -0.0072 -179.9975 0.0126 0.0099 180.02 0.0028 180.0038 -180.0046 -0.0036 -180.0044 -0.0077 -0.0038 179.9929 0.0017 180.0027 -179.9989 0.0022 0.0125 -180.0086 -179.9976 -0.0188 -180.0014 -0.0059 0.0019 179.9973 180.0012 0.0072 0.0002 180.0062 179.9991 0.0083 -0.002 180.0073 179.9913 -0.0041 0.0116 180.0161 0.0027 -180.0067 -180.0035 -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 0 297.3719999999999 AuxInfo=1/0/N:11,10,13,7,6,9,15,14,12,8,2,5,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s6;s2s7;s6;s7;s3s8;s9s12;s4s10;s5s11s14;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.266824 0.000000 3.165608 5.308539 0.000000 5.397217 7.066176 7.875091 0.000000 7.029460 5.453151 8.461207 3.229654 0.000000 2.748549 4.061616 4.050693 4.002336 4.537390 0.000000 4.055092 2.765648 4.539363 4.537489 4.002072 1.415236 0.000000 1.746927 4.521928 2.752368 5.127778 5.941293 1.404275 2.432894 0.000000 4.535248 1.735502 3.980631 5.941629 5.127753 2.432980 1.404513 2.788838 0.000000 3.052700 5.198339 5.201698 2.682107 4.024897 1.404513 2.432980 2.450001 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97481 1.00912 1.09406 0.91680 1.80330 1.78273 1.80223 0.22669 0.22852 0.22743 0.93699 0.67335 0.91611 0.91205 0.53344 0.94972 0.74382 1.22403 0.97467 1.00926 1.09271 0.91918 1.80370 1.78250 1.80235 0.22668 0.22839 0.22742 0.94152 0.67210 0.91763 0.93607 0.51894 0.95198 0.74383 1.22402 0.97468 1.00951 1.09355 0.91813 1.78399 1.80216 1.80223 0.22834 0.22674 0.22748 0.69076 0.92307 0.91566 0.54401 0.88863 0.95236 0.74383 1.22402 0.97466 1.00950 1.09321 0.91801 1.79173 1.79450 1.80224 0.22758 0.22747 0.22745 0.79033 0.82480 0.91591 0.68726 0.74668 0.95105 0.74383 1.22403 0.97464 1.00952 1.09291 0.91779 1.78628 1.79994 1.80227 0.22805 0.22701 0.22746 0.72071 0.89419 0.91621 0.58326 0.85163 0.95208 1.17423 0.81375 0.75726 0.35578 0.92575 0.92505 0.81108 -0.19429 -0.35614 0.19751 1.17423 0.81375 0.75656 0.36101 0.93325 0.91725 0.81381 -0.14459 -0.44391 0.19669 1.17429 0.81381 0.73382 0.71605 0.94970 0.79021 0.86770 0.11538 -0.02368 0.25450 1.17432 0.81381 0.74157 0.70681 0.96377 0.79518 0.84379 0.23262 -0.06802 0.26102 1.17430 0.81395 0.74864 0.54189 0.89985 0.96427 0.77848 0.02074 0.20329 0.22167 1.17430 0.81394 0.74902 0.54484 0.90693 0.95903 0.77478 0.02607 0.21145 0.22071 1.17432 0.81390 0.74351 0.63281 0.81913 0.93996 0.85110 -0.08919 0.03139 0.24494 1.17432 0.81399 0.75086 0.50050 0.93860 0.91556 0.78858 0.09872 0.04508 0.20937 1.17433 0.81388 0.74278 0.65622 0.87828 0.88575 0.84320 0.02365 -0.11644 0.24324 1.17433 0.81388 0.74230 0.65658 0.83789 0.92442 0.84671 -0.00207 -0.09072 0.24383 0.50940 0.20307 0.50987 0.20235 0.50948 0.20407 -0.6360 0.7263 -0.0004 0.9654 -123.9852 -117.7597 -120.9483 -2.3833 0.0022 0.0002 -3.0875 3.1380 -0.0506 -2.3833 0.0022 0.0002 -33.4627 16.6689 0.0008 0.6585 22.0068 -0.0092 -3.6578 6.2165 0.0023 0.0036 -4913.0012 -2384.5466 -130.3436 -76.4362 0.0629 -44.6703 -0.0336 -0.0370 -0.0182 -1204.4458 -853.3925 -439.5783 0.0318 -0.0249 -14.7004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.3719999999999 AuxInfo=1/0/N:11,10,13,7,6,9,15,14,12,8,2,5,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s6;s2s7;s6;s7;s3s8;s9s12;s4s10;s5s11s14;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.448707 0.000000 3.257615 5.495987 0.000000 5.512527 7.201562 8.064407 0.000000 7.183468 5.557097 8.674839 3.271748 0.000000 2.808969 4.156513 4.139449 4.108343 4.656421 0.000000 4.160123 2.817350 4.656064 4.646959 4.108759 1.454287 0.000000 1.807318 4.641623 2.802260 5.268517 6.094710 1.438642 2.495859 0.000000 4.639037 1.810382 4.068403 6.081646 5.276852 2.477416 1.435597 2.831747 0.000000 3.109939 5.295327 5.312541 2.761914 4.112973 1.429709 2.479018 2.511298 3.777960 0.000000 5.291741 3.137956 6.084558 4.109480 2.764945 2.485214 1.428515 3.794849 2.515581 2.832017 0.000000 2.786589 4.092702 1.801482 6.532526 6.885997 2.460547 2.855827 1.397709 2.436316 3.779644 4.284056 0.000000 4.122051 2.754649 2.764592 6.884021 6.542438 2.854115 2.469942 2.454888 1.390612 4.283480 3.786843 1.425752 0.000000 4.499195 5.447258 6.568367 1.802892 2.816672 2.457838 2.844090 3.783243 4.278989 1.393769 2.445952 4.918307 5.124578 0.000000 5.433169 4.527946 6.900399 2.815504 1.803016 2.853412 2.455525 4.291782 3.783586 2.450087 1.393388 5.125097 4.925405 1.430339 0.000000 2.641151 6.280564 5.413374 2.872014 4.968924 2.187339 3.473537 2.749861 4.660437 1.093358 3.925273 4.139751 4.931279 2.152252 3.437994 0.000000 6.279162 2.677339 6.695114 4.969863 2.880998 3.477335 2.185209 4.676843 2.757941 3.925700 1.093719 4.929021 4.142925 3.436738 2.154379 5.018908 0.000000 4.969196 2.879317 2.867853 7.964687 7.440039 3.947374 3.462334 3.437083 2.163858 5.376821 4.676694 2.182700 1.093365 6.194079 5.902336 6.006908 4.852288 0.000000 0.4628608 0.2261194 0.1519083 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= 185 185 185 185 185 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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= 6786 NPrTT= 32197 LenC2= 5639 LenP2D= 17569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.37D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 185 185 185 185 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2681.96268173287 -2681.96663001784 -0.003948284973 -2682.13935828871 -0.172728270869 -2682.13134468329 0.008013605426 -2682.19183313697 -0.060488453682 -2682.20586294986 -0.014029812896 -2682.20637999753 -0.000517047666 -2682.20643944002 -0.000059442489 -2682.20644792547 -0.000008485453 -2682.20644915145 -0.000001225973 -2682.20667421449 -0.000225063040 -2682.20667465724 -0.000000442753 -2682.20667456058 0.000000096656 -2682.20667468459 -0.000000124011 -2682.20667469797 -0.000000013375 -2682.20667469863 -0.000000000656 -2682.20667469871 -0.000000000088 -2682.20667469870 0.000000000018 -2682.20667469876 -0.000000000064 -2682.20667470 19 2.675040287405e+03 -9.304355333742e+03 2.471519053267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329245. IVT= 136186 IEndB= 136186 NGot= 939524096 MDV= 753017440 LenX= 753017440 LenY= 752978583 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50230020e-01 2.85734840e-01 -1.62483458e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.001534034 -0.029807238 -0.000007753 0.008012217 0.035746604 -0.000004809 -0.031933499 -0.013250543 0.000014096 0.029954145 -0.021576707 0.000001283 0.035215535 0.012805778 -0.000008679 0.000508139 -0.013146104 0.000014949 0.009924039 0.017330772 -0.000003136 -0.022110478 0.010149756 0.000066482 -0.030966800 -0.020922963 0.000024228 0.017466511 -0.005272859 -0.000006954 0.017298068 -0.000108860 -0.000016591 0.021568720 -0.006169027 -0.000096737 0.007475520 0.023220694 -0.000003322 -0.029042728 -0.010799335 -0.000040472 -0.024233784 0.019315991 0.000052806 -0.003352614 -0.003070336 0.000004938 -0.001831510 0.004014670 0.000003033 -0.002417450 0.001539707 0.000006638 0.035746604 0.015187072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2682.22403408219 -2682.22459160261 -0.000557520418 -2682.22445357525 0.000138027359 -2682.22469032975 -0.000236754502 -2682.22469702660 -0.000006696848 -2682.22469868374 -0.000001657141 -2682.22496658476 -0.000267901023 -2682.22496694294 -0.000000358177 -2682.22496650191 0.000000441032 -2682.22496704416 -0.000000542252 -2682.22496705743 -0.000000013271 -2682.22496705783 -0.000000000402 -2682.22496705792 -0.000000000093 -2682.22496705794 -0.000000000020 -2682.22496705792 0.000000000026 -2682.22496706 15 2.673900598491e+03 -9.236887120983e+03 2.438427885299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329245. IVT= 136186 IEndB= 136186 NGot= 939524096 MDV= 753017440 LenX= 753017440 LenY= 752978583 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V -100.735798 -100.735114 -100.733397 -100.729749 -100.729620 -10.006682 -10.004835 -10.004148 -10.003520 -10.003413 -9.974723 -9.972113 -9.958919 -9.953012 -9.952514 -9.214722 -9.214178 -9.212335 -9.208700 -9.208558 -7.040826 -7.040058 -7.038579 -7.034889 -7.034756 -7.026652 -7.026097 -7.026062 -7.025745 -7.024274 -7.023533 -7.020680 -7.020532 -7.019908 -7.019780 -0.872797 -0.851554 -0.831586 -0.809275 -0.801899 -0.789402 -0.754826 -0.722959 -0.699183 -0.675325 -0.608882 -0.593975 -0.566591 -0.504375 -0.498813 -0.487672 -0.446148 -0.436466 -0.434444 -0.423717 -0.416225 -0.409990 -0.392812 -0.382031 -0.371360 -0.354861 -0.354586 -0.329414 -0.319911 -0.308305 -0.307903 -0.302574 -0.299218 -0.286727 -0.281474 -0.278844 -0.270145 -0.246539 -0.225980 -0.115549 -0.087464 -0.071948 -0.057912 -0.049294 -0.041080 -0.004562 0.002153 0.002543 0.090769 0.115986 0.123318 0.126017 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137.016799 137.016797 137.016835 137.016832 137.016835 15.955638 15.954929 15.955833 15.955421 15.955077 15.953670 15.953403 15.953732 15.953158 15.953240 21.398318 21.398099 21.398219 21.398221 21.398218 20.478827 20.478879 20.478535 20.478587 20.478591 20.497878 20.497692 20.497993 20.497546 20.497828 20.498276 20.497747 20.497780 20.498255 20.498277 1.774042 2.085157 2.406632 2.588853 2.763111 2.600605 2.364276 2.177042 2.169624 2.263292 1.729057 1.830949 1.819256 1.460192 1.591012 1.956421 1.797672 1.723009 1.748761 1.781077 1.025334 2.026743 1.935666 1.281492 1.968686 1.576831 1.820084 1.783253 2.006491 2.303617 2.169366 2.304166 2.412241 2.556203 2.559512 2.109778 1.876800 1.853863 1.758171 1.598028 1.660575 2.705388 2.690597 1.642750 2.858825 3.009967 2.936352 1.850820 1.975768 1.428144 1.505186 1.440942 1.254578 1.302480 1.812031 1.193973 1.222766 1.793307 1.279183 1.559820 1.336018 1.458967 1.908900 1.952763 2.201988 1.802671 1.712848 1.478304 1.471377 2.138128 1.660899 1.662098 2.358748 2.475965 2.376316 1.526930 1.724066 1.572125 2.247899 1.644042 2.111754 3.138090 2.506525 1.606103 2.672513 2.757561 2.700411 1.687386 3.015204 2.566208 3.072544 3.282949 3.065493 2.981707 3.225740 2.846513 3.126377 3.169681 3.124024 2.972981 3.194182 3.159151 2.933289 2.673547 2.671847 2.735983 2.694724 2.707419 2.965430 2.980795 2.919575 2.976380 2.956723 3.045018 3.153001 3.007426 3.148506 3.486097 3.630019 3.359649 3.500794 3.945328 3.817442 2.926266 3.248855 3.234351 16.518351 16.524656 16.518680 16.524080 16.516359 16.574680 16.513795 16.514375 16.571106 16.578452 16.567855 16.573805 16.535663 16.515649 16.501955 34.809079 34.862072 34.906251 34.919505 34.928826 57.409499 57.405223 57.404368 57.404157 57.409073 57.402990 57.403340 57.397415 57.392077 57.378359 561.794995 561.928743 562.020546 562.064825 562.080797 2.673900598491D+03 PT485.800S 2017-07-31T23:48:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl C C C C C 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9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 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 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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 0.74385 1.22399 0.97508 1.00924 1.09634 0.91835 1.80336 1.78141 1.80244 0.22683 0.22894 0.22755 0.93587 0.65232 0.91709 0.92501 0.55016 0.95910 0.74384 1.22400 0.97493 1.00952 1.09358 0.92381 1.80331 1.78156 1.80251 0.22694 0.22888 0.22762 0.93376 0.65469 0.91715 0.94716 0.55134 0.96536 0.74385 1.22400 0.97493 1.00974 1.09539 0.92095 1.78314 1.80164 1.80244 0.22875 0.22701 0.22764 0.67528 0.91361 0.91604 0.57118 0.90119 0.96350 0.74385 1.22400 0.97493 1.00973 1.09500 0.92136 1.79028 1.79457 1.80239 0.22803 0.22774 0.22764 0.76760 0.82203 0.91538 0.69952 0.77697 0.96293 0.74385 1.22400 0.97493 1.00972 1.09500 0.92061 1.78461 1.80023 1.80241 0.22855 0.22723 0.22765 0.69445 0.89480 0.91566 0.59992 0.87709 0.96342 1.17433 0.81382 0.75319 0.42904 0.90680 0.90520 0.80055 -0.17293 -0.36612 0.20964 1.17432 0.81382 0.75312 0.42680 0.91697 0.89638 0.80382 -0.13381 -0.43353 0.20785 1.17440 0.81385 0.73237 0.73861 0.93292 0.76754 0.85530 0.10726 -0.02579 0.25296 1.17444 0.81383 0.74047 0.72598 0.95109 0.76028 0.83454 0.18208 -0.05810 0.25825 1.17433 0.81397 0.75002 0.54703 0.89240 0.96166 0.77403 0.03595 0.19812 0.22248 1.17433 0.81397 0.75026 0.54704 0.89565 0.96014 0.77172 0.03238 0.20395 0.22129 1.17443 0.81395 0.74058 0.67402 0.79280 0.91861 0.84215 -0.08115 -0.00023 0.24590 1.17434 0.81404 0.75171 0.51612 0.93949 0.90139 0.78612 0.09750 0.05499 0.21299 1.17445 0.81392 0.74087 0.68840 0.85464 0.86082 0.83182 0.00841 -0.11483 0.24377 1.17444 0.81392 0.74024 0.68962 0.81020 0.90431 0.83444 -0.00531 -0.09934 0.24448 0.50534 0.20519 0.50540 0.20451 0.50546 0.20759 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl C C C C C C C C C C H H H 0.023062 -0.009968 0.019710 0.016068 0.015893 0.546480 0.574252 -0.349411 -0.382858 -0.369983 -0.370727 -0.121073 -0.248704 -0.102259 -0.106998 0.289473 0.290090 0.286953 0.00000 -3.37007861e-01 2.90457850e-01 -4.02186936e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8566 0.7383 0.0000 1.1308 -125.4236 -118.4213 -121.8575 -2.4444 -0.0001 -0.0001 -3.5228 3.4795 0.0433 -2.4444 -0.0001 -0.0001 -40.0200 16.6344 0.0049 -0.3240 24.5047 0.0029 -4.9084 6.8047 0.0012 -0.0002 -5136.0735 -2502.0197 -132.0337 -91.4807 0.0128 -51.3991 0.0114 0.0222 0.0142 -1261.7895 -894.1744 -461.5380 0.0011 0.0071 -18.4520 0 -2682.2249671 4.768E-9 0.001303 -2.6191462,2.5869306,0.0322155,-1.8173615,-0.0000854,-0.000096 C01 [X(C10H3Cl5)] -0.3370079 0.2904579 -0.000004 @ -0.000136325 -0.000490809 0.000000941 0.000231725 0.002197903 0.000001018 -0.001135679 -0.000149286 -0.000005410 0.000630339 -0.000598342 -0.000000784 0.000603287 0.000359543 0.000001488 -0.000131080 0.000588543 -0.000006066 -0.000147503 0.000384345 0.000001821 -0.001134098 0.002400677 -0.000020055 -0.000218798 -0.005657500 -0.000004565 0.001770711 -0.001087302 0.000001411 0.001598307 0.000427496 0.000006074 0.003708066 -0.000939117 0.000031624 -0.001117059 0.002435806 -0.000001817 -0.001777806 0.002064753 0.000014596 -0.002152561 -0.001482518 -0.000015783 -0.000353975 0.000497439 -0.000001008 -0.000464647 -0.000310762 0.000000489 0.000227098 -0.000640869 -0.000003972 297.3719999999999 AuxInfo=1/0/N:11,10,13,7,6,9,15,14,12,8,2,5,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s6;s2s7;s6;s7;s3s8;s9s12;s4s10;s5s11s14;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000107932 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H3Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 297.3719999999999 0 1 AuxInfo=1/0/N:11,10,13,7,6,9,15,14,12,8,2,5,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s6;s2s7;s6;s7;s3s8;s9s12;s4s10;s5s11s14;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31900.inp" -scrdir="/scratch/" chk=000107932-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 000107932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.005694 0.001305 0.012739 0.003236 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.934232e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.3337566727 196 432 196 74 74 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.3719999999999 AuxInfo=1/0/N:11,10,13,7,6,9,15,14,12,8,2,5,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s6;s2s7;s6;s7;s3s8;s9s12;s4s10;s5s11s14;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.448706 0.000000 3.257615 5.495986 0.000000 5.512526 7.201562 8.064407 0.000000 7.183468 5.557097 8.674839 3.271748 0.000000 2.808969 4.156512 4.139449 4.108343 4.656421 0.000000 4.160122 2.817350 4.656064 4.646959 4.108758 1.454286 0.000000 1.807318 4.641623 2.802260 5.268517 6.094710 1.438642 2.495858 0.000000 4.639036 1.810382 4.068403 6.081646 5.276852 2.477416 1.435598 2.831746 0.000000 3.109939 5.295327 5.312541 2.761914 4.112973 1.429709 2.479017 2.511298 3.777959 0.000000 5.291740 3.137956 6.084557 4.109480 2.764945 2.485213 1.428514 3.794848 2.515581 2.832016 0.000000 2.786589 4.092702 1.801482 6.532526 6.885996 2.460547 2.855827 1.397709 2.436316 3.779643 4.284055 0.000000 4.122051 2.754649 2.764592 6.884021 6.542438 2.854114 2.469942 2.454887 1.390612 4.283479 3.786842 1.425751 0.000000 4.499195 5.447258 6.568368 1.802892 2.816672 2.457838 2.844090 3.783243 4.278990 1.393769 2.445952 4.918307 5.124579 0.000000 5.433168 4.527946 6.900399 2.815504 1.803016 2.853412 2.455525 4.291781 3.783586 2.450086 1.393389 5.125097 4.925405 1.430339 0.000000 2.641150 6.280564 5.413373 2.872015 4.968924 2.187338 3.473537 2.749861 4.660436 1.093359 3.925273 4.139751 4.931278 2.152252 3.437994 0.000000 6.279161 2.677339 6.695113 4.969863 2.880998 3.477335 2.185209 4.676842 2.757941 3.925699 1.093719 4.929021 4.142925 3.436738 2.154380 5.018908 0.000000 4.969195 2.879316 2.867853 7.964687 7.440038 3.947374 3.462334 3.437083 2.163857 5.376820 4.676693 2.182700 1.093365 6.194079 5.902335 6.006907 4.852287 0.000000 C10H3Cl5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.3719999999999 AuxInfo=1/0/N:11,10,13,7,6,9,15,14,12,8,2,5,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClClC3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s6;s1s6;s2s7;s6;s7;s3s8;s9s12;s4s10;s5s11s14;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 0.4628608 0.2261194 0.1519083 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= 6786 NPrTT= 32197 LenC2= 5639 LenP2D= 17569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.37D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 185 185 185 185 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2682.01569029831 -2682.01039565607 0.005294642235 -2682.14621516242 -0.135819506344 -2682.15406011851 -0.007844956092 -2682.22198644226 -0.067926323745 -2682.22419867400 -0.002212231747 -2682.22477577585 -0.000577101845 -2682.22482417830 -0.000048402447 -2682.22482919533 -0.000005017034 -2682.22482968959 -0.000000494257 -2682.22498197267 -0.000152283084 -2682.22498226300 -0.000000290325 -2682.22498191753 0.000000345470 -2682.22498231764 -0.000000400117 -2682.22498232066 -0.000000003021 -2682.22498232075 -0.000000000082 -2682.22498232082 -0.000000000072 -2682.22498232081 0.000000000010 -2682.22498232 18 2.673900430732e+03 -9.236886785114e+03 2.438427615388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329557. IVT= 136498 IEndB= 136498 NGot= 939524096 MDV= 753017128 LenX= 753017128 LenY= 752978271 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= 19306 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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=190198908. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.58D-14 1.75D-09 XBig12= 7.18D+02 1.75D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.58D-14 1.75D-09 XBig12= 9.75D+01 2.46D+00. 54 vectors produced by pass 2 Test12= 1.58D-14 1.75D-09 XBig12= 1.04D+00 1.68D-01. 54 vectors produced by pass 3 Test12= 1.58D-14 1.75D-09 XBig12= 3.25D-03 7.96D-03. 54 vectors produced by pass 4 Test12= 1.58D-14 1.75D-09 XBig12= 1.04D-06 1.51D-04. 19 vectors produced by pass 5 Test12= 1.58D-14 1.75D-09 XBig12= 3.19D-10 1.71D-06. 2 vectors produced by pass 6 Test12= 1.58D-14 1.75D-09 XBig12= 5.94D-14 2.33D-08. 2 vectors produced by pass 7 Test12= 1.58D-14 1.75D-09 XBig12= 4.56D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 293 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.849 1.711 187.306 -0.001 0.002 53.872 516.035 5.752 390.203 0.005 0.010 77.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT922.900S 2017-07-31T23:53:05.000+02:00 -100.73579 -100.73513 -100.73340 -100.72976 -100.72962 -10.00669 -10.00484 -10.00416 -10.00353 -10.00342 -9.97473 -9.97212 -9.95893 -9.95302 -9.95252 -9.21471 -9.21419 -9.21234 -9.20871 -9.20856 -7.04082 -7.04007 -7.03858 -7.03490 -7.03475 -7.02664 -7.02611 -7.02605 -7.02576 -7.02427 -7.02353 -7.02069 -7.02053 -7.01992 -7.01978 -0.87280 -0.85156 -0.83159 -0.80928 -0.80190 -0.78940 -0.75483 -0.72296 -0.69919 -0.67533 -0.60889 -0.59398 -0.56659 -0.50438 -0.49881 -0.48768 -0.44615 -0.43647 -0.43445 -0.42372 -0.41623 -0.40999 -0.39282 -0.38204 -0.37136 -0.35486 -0.35459 -0.32941 -0.31991 -0.30831 -0.30790 -0.30257 -0.29922 -0.28672 -0.28148 -0.27885 -0.27014 -0.24654 -0.22598 -0.11555 -0.08747 -0.07195 -0.05792 -0.04930 -0.04108 -0.00456 0.00215 0.00254 0.09077 0.11598 0.12331 0.12599 0.14724 0.15833 0.16391 0.19293 0.21270 0.22106 0.22854 0.24918 0.26509 0.28154 0.28635 0.30112 0.30840 0.31018 0.32046 0.32201 0.33835 0.33856 0.34708 0.35454 0.36433 0.36887 0.37521 0.38019 0.38208 0.39514 0.40660 0.41465 0.41495 0.46021 0.47655 0.49395 0.51125 0.51959 0.53737 0.54183 0.55477 0.58457 0.60618 0.61859 0.62346 0.63358 0.64285 0.64348 0.65191 0.65339 0.68246 0.68264 0.70173 0.70280 0.72175 0.75973 0.77673 0.78835 0.79662 0.84581 0.86587 0.88134 0.90029 0.94096 0.94346 0.96212 0.97468 1.02130 1.07675 1.09844 1.12025 1.12946 1.16798 1.17972 1.20716 1.30008 1.31608 1.36337 5.83214 5.83316 5.83534 5.84127 5.85105 5.86734 5.86778 5.87026 5.87404 5.88369 5.89257 5.89845 5.90842 5.93470 5.96202 8.67697 8.78461 8.85628 8.89630 8.90835 22.17795 22.40256 22.51665 22.54472 22.55198 22.63647 22.64726 22.68390 22.72379 22.75520 217.56573 217.68791 217.76969 217.81237 217.82604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl C C C C C C C C C C H H H 0.023086 -0.010001 0.019739 0.016055 0.015893 0.546443 0.574205 -0.349311 -0.382763 -0.369971 -0.370791 -0.121157 -0.248731 -0.102315 -0.106919 0.289485 0.290098 0.286955 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 Cl Cl Cl Cl C C C C C C C C C C 0.023086 -0.010001 0.019739 0.016055 0.015893 0.546443 0.574205 -0.349311 -0.382763 -0.080487 -0.080693 -0.121157 0.038224 -0.102315 -0.106919 0.00000 3.20637015e-01 3.08393879e-01 4.14382248e-06 2.58849280e+02 1.71132004e+00 1.87306378e+02 -6.58698260e-04 2.41009554e-03 5.38716862e+01 -0.0020 0.0005 0.0029 2.1424 5.0182 7.3802 48.8308 55.8937 97.0352 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 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 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