Gaussian 09 GINC-KIMIK2033 CBGUSER 000013412 EM64L-G09RevD.01 20-Apr-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 261.33989999999994 0 1 AuxInfo=1/0/N:12,6,7,8,10,9,11,1,2,4,3,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClClClC3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s2s6;s3s8;s4s7;s5s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23883.inp" -scrdir="/scratch/" chk=000013412.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 000013412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 35 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 1.0078250 1.0078250 1.0078250 3 3 3 3 3 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 (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 1 2 3 4 5 6 6 6 7 8 9 10 12 12 12 7 8 9 10 11 7 8 12 10 9 11 11 13 14 15 1.739 1.739 1.7425 1.7425 1.7435 1.3948 1.395 1.5006 1.3948 1.3949 1.395 1.395 1.0937 1.0939 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 1 1 6 2 2 6 3 3 8 4 4 7 5 5 9 6 6 6 13 13 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 12 12 6 10 10 6 9 9 8 11 11 7 11 11 9 10 10 13 14 15 14 15 15 120.0028 119.999 119.9982 118.8358 121.1642 120.0 118.8609 121.1378 120.0013 119.7741 120.2305 119.9954 119.7438 120.2498 120.0064 120.0093 119.9965 119.9942 113.1555 113.0046 109.9465 103.0446 108.6709 108.7114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 6 6 2 2 6 6 3 3 8 8 4 4 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 1 10 1 10 2 9 2 9 13 14 15 13 14 15 4 11 4 11 3 11 3 11 5 10 5 10 5 9 5 9 -179.938 0.0 0.0573 179.9953 -179.9992 0.0047 0.0055 -179.9905 -148.7924 -32.1594 89.4982 31.2028 147.8359 -90.5066 -0.089 179.9318 179.9745 -0.0047 0.0287 179.9993 -179.9754 -0.0047 -0.0466 179.9705 179.9829 0.0 0.0427 -179.9744 -179.9782 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 4851 NPrTT= 22411 LenC2= 4098 LenP2D= 12721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.84D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00758 0.01565 0.02149 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02181 0.07042 0.07331 0.14749 0.16000 0.16018 0.17375 0.24997 0.24999 0.25000 0.25000 0.25000 0.25001 0.25115 0.27524 0.30619 0.31183 0.31223 0.31573 0.31922 0.33713 0.34252 0.34374 0.35093 0.42640 0.43241 0.46466 0.46480 0.50221 0.51755 RFO step: Lambda=-9.28895868D-06. 1 2 3 0.00176439 0.00000226 0.00000000 0.00000203 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.42160 3.42173 3.40195 3.40191 3.39981 2.68270 2.68277 2.86090 2.67151 2.67165 2.67230 2.67230 2.07989 2.08016 2.09134 2.03383 2.12381 2.12550 2.07548 2.07244 2.13521 2.07637 2.07183 2.13492 2.10291 2.09259 2.08768 2.10303 2.09268 2.08748 2.09807 2.09792 2.08719 1.93714 1.93665 1.93059 1.90686 1.87568 1.87482 3.11945 -0.01027 -0.01185 -3.14157 -3.11946 0.01029 0.01182 3.14157 -2.64810 -0.52433 1.55468 0.50432 2.62810 -1.57608 0.01442 -3.12747 -3.13902 0.00227 -0.01444 3.12748 3.13896 -0.00230 -0.00240 3.13572 3.13886 -0.00620 0.00245 -3.13568 -3.13885 0.00621 0.00029 0.00028 -0.00070 -0.00071 -0.00070 -0.00022 -0.00031 -0.00033 0.00019 0.00024 -0.00009 -0.00008 -0.00005 -0.00006 -0.00008 0.00004 0.00005 -0.00009 -0.00071 0.00065 0.00006 -0.00082 0.00074 0.00008 0.00061 -0.00043 -0.00017 0.00056 -0.00040 -0.00016 -0.00009 -0.00007 0.00016 0.00011 0.00012 -0.00007 -0.00024 0.00004 0.00004 0.00004 0.00001 0.00002 -0.00002 -0.00005 0.00000 -0.00003 0.00002 0.00008 -0.00007 0.00001 0.00005 -0.00010 -0.00002 -0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00109 -0.00110 -0.00018 -0.00018 -0.00027 0.00008 0.00006 0.00003 0.00077 0.00077 0.00020 0.00020 0.00027 0.00026 -0.00002 0.00094 -0.00042 -0.00052 -0.00001 0.00065 -0.00064 -0.00008 0.00071 -0.00063 0.00028 -0.00037 0.00008 0.00026 -0.00035 0.00009 -0.00008 -0.00007 0.00016 0.00004 0.00007 0.00020 -0.00057 0.00011 0.00013 0.00029 0.00010 0.00064 0.00045 -0.00033 -0.00008 -0.00068 -0.00044 0.00018 -0.00046 -0.00011 0.00055 -0.00010 0.00025 -0.00005 -0.00027 0.00014 -0.00008 0.00007 0.00030 -0.00017 0.00005 0.00010 0.00020 -0.00012 -0.00003 -0.00008 -0.00018 0.00014 0.00004 0.00247 0.00246 -0.00183 -0.00185 -0.00166 -0.00031 -0.00044 -0.00075 -0.00083 -0.00076 -0.00035 -0.00032 -0.00060 -0.00060 -0.00017 -0.00139 0.00086 0.00055 -0.00218 0.00103 0.00116 -0.00244 0.00126 0.00119 0.00152 -0.00084 -0.00068 0.00139 -0.00074 -0.00065 -0.00020 -0.00017 0.00038 0.00054 0.00054 -0.00037 -0.00139 0.00032 0.00032 0.00101 0.00020 -0.00055 -0.00137 -0.00121 -0.00016 0.00036 0.00141 0.00027 -0.00076 -0.00025 -0.00137 -0.00239 -0.00188 -0.00032 -0.00099 0.00047 -0.00020 0.00049 0.00115 -0.00054 0.00013 0.00009 0.00053 -0.00058 -0.00014 -0.00005 -0.00049 0.00061 0.00017 0.00138 0.00136 -0.00201 -0.00203 -0.00193 -0.00024 -0.00039 -0.00072 -0.00006 0.00002 -0.00015 -0.00013 -0.00033 -0.00034 -0.00019 -0.00046 0.00043 0.00004 -0.00219 0.00168 0.00052 -0.00251 0.00196 0.00056 0.00180 -0.00120 -0.00060 0.00165 -0.00109 -0.00056 -0.00028 -0.00025 0.00053 0.00058 0.00061 -0.00016 -0.00196 0.00044 0.00045 0.00130 0.00029 0.00009 -0.00092 -0.00154 -0.00025 -0.00033 0.00097 0.00045 -0.00122 -0.00036 -0.00082 -0.00249 -0.00164 -0.00037 -0.00126 0.00061 -0.00028 0.00055 0.00145 -0.00071 0.00019 0.00019 0.00072 -0.00070 -0.00016 -0.00013 -0.00067 0.00074 0.00021 3.42298 3.42309 3.39994 3.39988 3.39787 2.68246 2.68238 2.86018 2.67145 2.67167 2.67215 2.67217 2.07957 2.07982 2.09115 2.03337 2.12424 2.12554 2.07329 2.07412 2.13573 2.07385 2.07380 2.13549 2.10471 2.09139 2.08708 2.10468 2.09159 2.08692 2.09779 2.09767 2.08772 1.93772 1.93726 1.93042 1.90491 1.87612 1.87528 3.12075 -0.00998 -0.01176 3.14070 -3.12100 0.01004 0.01150 -3.14064 -2.64765 -0.52555 1.55432 0.50350 2.62561 -1.57771 0.01404 -3.12873 -3.13842 0.00199 -0.01389 3.12893 3.13825 -0.00211 -0.00221 3.13645 3.13816 -0.00636 0.00232 -3.13635 -3.13810 0.00642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000820 0.000281 0.006885 0.001765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.196626e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 6 6 7 8 9 10 12 12 12 7 8 9 10 11 7 8 12 10 9 11 11 13 14 15 1.8106 1.8107 1.8002 1.8002 1.7991 1.4196 1.4197 1.5139 1.4137 1.4138 1.4141 1.4141 1.1006 1.1008 1.1067 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 7 8 1 1 6 2 2 6 3 3 8 4 4 7 5 5 9 6 6 6 13 13 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 12 12 6 10 10 6 9 9 8 11 11 7 11 11 9 10 10 13 14 15 14 15 15 116.5297 121.6853 121.7823 118.916 118.7421 122.3386 118.9672 118.7074 122.3221 120.4878 119.8969 119.6153 120.4946 119.9018 119.6036 120.2107 120.2019 119.5871 110.9897 110.9617 110.6144 109.2551 107.4687 107.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 6 6 2 2 6 6 3 3 8 8 4 4 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 1 10 1 10 2 9 2 9 13 14 15 13 14 15 4 11 4 11 3 11 3 11 5 10 5 10 5 9 5 178.7315 -0.5887 -0.6788 180.0011 -178.7322 0.5893 0.6775 -180.0011 -151.7251 -30.0418 89.0768 28.8957 150.5789 -90.3025 0.8259 -179.191 -179.8528 0.1303 -0.8274 179.1915 179.8494 -0.1317 -0.1377 179.6637 179.8435 -0.3551 0.1404 -179.661 -179.8428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.33989999999994 AuxInfo=1/0/N:12,6,7,8,10,9,11,1,2,4,3,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClClClC3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s2s6;s3s8;s4s7;s5s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.392516 0.000000 6.271163 3.159566 0.000000 3.159345 6.270952 5.441616 0.000000 5.449382 5.449312 3.144329 3.144461 0.000000 2.703585 2.704081 4.018659 4.018081 4.533315 0.000000 1.739048 4.006669 4.532415 2.719085 4.021555 1.394768 0.000000 4.006480 1.739041 2.719610 4.532206 4.021702 1.394959 2.416008 0.000000 4.528708 2.734735 1.742543 4.022998 2.723723 2.416109 2.789881 1.394905 0.000000 2.735006 4.528536 4.022852 1.742508 2.723535 2.415841 1.394805 2.789709 2.416108 0.000000 4.027797 4.027569 2.725841 2.726053 1.743505 2.789810 2.416095 2.416064 1.394991 1.394972 0.000000 2.992177 2.992983 5.222811 5.222096 6.033920 1.500605 2.508012 2.508166 3.790642 3.790401 4.290415 0.000000 3.987675 2.575401 5.256307 6.081211 6.541692 2.176849 3.384461 2.701753 4.071488 4.553158 4.826357 1.093681 0.000000 2.581018 3.982753 6.076606 5.257362 6.539308 2.175221 2.703108 3.380320 4.549422 4.071396 4.824166 1.093939 1.712578 0.000000 3.328088 3.343019 5.644084 5.634596 6.489740 2.138152 3.018144 3.025522 4.274849 4.269473 4.776220 1.094921 1.778117 1.778778 0.000000 0.5717598 0.4597176 0.2552465 -10.00064 -9.99914 -9.99908 -9.99457 -9.99454 -9.96015 -9.90904 -9.21483 -9.21481 -9.21326 -9.21244 -9.21242 -7.04064 -7.04062 -7.03944 -7.03851 -7.03851 -7.02679 -7.02677 -7.02573 -7.02572 -7.02507 -7.02431 -7.02431 -7.02404 -7.02323 -7.02323 -0.89710 -0.85876 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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 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22402 0.97480 1.00920 1.09449 0.91809 1.78802 1.79812 1.80216 0.22797 0.22713 0.22739 0.74230 0.87114 0.91569 0.62100 0.80476 0.94808 0.74383 1.22402 0.97480 1.00920 1.09447 0.91818 1.78811 1.79802 1.80216 0.22796 0.22714 0.22738 0.74349 0.86989 0.91575 0.62282 0.80323 0.94803 0.74384 1.22401 0.97485 1.00937 1.09565 0.91505 1.78687 1.79893 1.80225 0.22817 0.22707 0.22744 0.72675 0.88168 0.91632 0.60175 0.81490 0.94971 0.74384 1.22401 0.97484 1.00937 1.09565 0.91506 1.78696 1.79884 1.80225 0.22816 0.22707 0.22744 0.72792 0.88052 0.91632 0.60336 0.81330 0.94971 0.74384 1.22401 0.97487 1.00936 1.09644 0.91390 1.80450 1.78111 1.80236 0.22654 0.22870 0.22742 0.95348 0.65260 0.91780 0.91188 0.49905 0.94983 1.17432 0.81393 0.75749 0.28227 0.89767 0.92585 0.78987 -0.52395 -0.09067 0.17911 1.17429 0.81386 0.73577 0.69137 0.84390 0.90161 0.86944 0.02425 0.09127 0.25148 1.17429 0.81386 0.73575 0.69191 0.84459 0.90079 0.86934 0.02542 0.09209 0.25156 1.17430 0.81390 0.73793 0.62784 0.83453 0.90606 0.87068 -0.06057 -0.03936 0.23716 1.17430 0.81390 0.73792 0.62803 0.83515 0.90550 0.87070 -0.06066 -0.03950 0.23714 1.17428 0.81393 0.73441 0.65405 0.93457 0.80318 0.87670 -0.06902 -0.04445 0.23634 1.17412 0.81432 0.72154 0.71013 0.96670 0.85538 0.94063 0.25271 0.11728 0.24490 0.50992 0.24009 0.50981 0.24033 0.50820 0.22867 -0.0057 -1.9321 -0.0158 1.9322 -106.6816 -98.9535 -102.9080 0.0190 -0.0003 -0.0954 -3.8339 3.8942 -0.0603 0.0190 -0.0003 -0.0954 -0.1004 -61.9149 -0.9766 -0.0643 -14.3803 0.6352 -0.0651 -17.1724 0.6715 -0.0013 -2434.5598 -2072.9675 -116.1920 0.3118 -0.0346 0.2864 -3.0453 0.0112 3.1354 -752.6116 -438.7918 -377.2231 -2.4784 0.0167 0.1965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.33989999999994 AuxInfo=1/0/N:12,6,7,8,10,9,11,1,2,4,3,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClClClC3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s2s6;s3s8;s4s7;s5s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.571702 0.000000 6.421283 3.197175 0.000000 3.198192 6.421608 5.565585 0.000000 5.559579 5.559244 3.216710 3.216596 0.000000 2.789165 2.789979 4.134335 4.134398 4.670911 0.000000 1.810631 4.090855 4.610926 2.796826 4.105647 1.419623 0.000000 4.090329 1.810701 2.796817 4.611194 4.105889 1.419661 2.414780 0.000000 4.621095 2.781485 1.800234 4.104194 2.792281 2.482035 2.810710 1.413778 0.000000 2.781848 4.621441 4.104168 1.800212 2.792160 2.482131 1.413701 2.811000 2.444217 0.000000 4.102863 4.102734 2.788976 2.789024 1.799101 2.871816 2.444059 2.444272 1.414121 1.414120 0.000000 3.104553 3.108264 5.352600 5.351209 6.184833 1.513922 2.562233 2.563474 3.872592 3.871804 4.385738 0.000000 4.121943 2.638771 5.335001 6.203834 6.659342 2.167272 3.427038 2.719314 4.112298 4.616735 4.889969 1.100632 0.000000 2.644205 4.119022 6.199884 5.337041 6.657762 2.167030 2.721487 3.424233 4.613919 4.113029 4.888635 1.100775 1.795041 0.000000 3.435029 3.456991 5.786049 5.773728 6.655770 2.167138 3.083880 3.093834 4.370258 4.363159 4.885815 1.106688 1.779728 1.779283 0.000000 0.5509616 0.4362544 0.2438519 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= 157 157 157 157 157 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 4851 NPrTT= 22411 LenC2= 4072 LenP2D= 12586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.49D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 156 156 156 156 156 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2567.85823282587 -2567.87777164617 -0.019538820296 -2567.96156548284 -0.083793836668 -2568.00170401299 -0.040138530155 -2568.02342175043 -0.021717737435 -2568.02496163288 -0.001539882454 -2568.02527711452 -0.000315481637 -2568.02528518018 -0.000008065660 -2568.02528726516 -0.000002084978 -2568.02551945262 -0.000232187463 -2568.02551987595 -0.000000423329 -2568.02551980313 0.000000072815 -2568.02551991015 -0.000000107016 -2568.02551991092 -0.000000000775 -2568.02551991108 -0.000000000155 -2568.02551991107 0.000000000011 -2568.02551991107 -0.000000000004 -2568.02551991111 -0.000000000041 -2568.02551991 18 2.561169256511e+03 -8.523821626778e+03 2.176842122158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502479. IVT= 103240 IEndB= 103240 NGot= 939524096 MDV= 843350266 LenX= 843350266 LenY= 843322269 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25685736e-03 -7.60162515e-01 -6.19668818e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 17 17 6 6 6 6 6 6 6 1 1 1 -0.029345002 -0.012246717 -0.000698585 0.029330308 -0.012358229 -0.000683175 0.024223653 0.014692258 0.000037171 -0.024146960 0.014871224 0.000030649 0.000065547 0.026920057 -0.000032666 0.000284022 -0.025718707 0.003716291 0.016143454 0.008822329 0.000307326 -0.016155822 0.008960300 0.000251767 -0.000456194 -0.003735846 -0.000374251 0.000372348 -0.003717905 -0.000376578 -0.000032394 -0.005509999 0.000168261 -0.000181061 -0.009355638 0.007573157 0.008827023 0.001797928 -0.002281855 -0.008783530 0.001705208 -0.002256971 -0.000145391 -0.005126263 -0.005380540 0.029345002 0.011683174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2568.03862203547 -2568.03868530835 -0.000063272883 -2568.03867427003 0.000011038324 -2568.03869331550 -0.000019045468 -2568.03869358836 -0.000000272860 -2568.03869369574 -0.000000107387 -2568.03869370459 -0.000000008846 -2568.03869370498 -0.000000000390 -2568.03869370509 -0.000000000107 -2568.03869370506 0.000000000023 -2568.03869371 10 2.560275775446e+03 -8.468082465222e+03 2.149503153887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502479. IVT= 103240 IEndB= 103240 NGot= 939524096 MDV= 843350266 LenX= 843350266 LenY= 843322269 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= 13861 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 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 -100.735177 -100.734505 -100.734487 -100.734461 -100.734449 -10.012792 -10.011446 -10.011397 -10.007584 -10.007538 -9.975196 -9.919050 -9.213968 -9.213413 -9.213399 -9.213317 -9.213289 -7.040591 -7.039905 -7.039887 -7.039606 -7.039595 -7.025820 -7.025411 -7.025395 -7.025200 -7.025183 -7.024882 -7.024606 -7.024595 -7.024239 -7.024221 -0.882929 -0.840985 -0.830748 -0.800059 -0.791203 -0.769382 -0.722580 -0.682065 -0.651553 -0.573821 -0.568326 -0.505038 -0.479745 -0.438091 -0.426474 -0.425114 -0.417558 -0.396111 -0.389399 -0.378279 -0.362883 -0.359343 -0.336814 -0.314126 -0.312413 -0.312305 -0.306182 -0.297232 -0.287629 -0.284515 -0.269379 -0.243059 -0.240139 -0.102190 -0.083626 -0.082921 -0.049183 -0.031927 -0.003040 0.016479 0.047893 0.092541 0.129704 0.139617 0.168894 0.185995 0.190559 0.219165 0.221544 0.229747 0.232010 0.253990 0.295355 0.318046 0.325761 0.328544 0.339532 0.344007 0.345849 0.347840 0.370958 0.376281 0.406906 0.408032 0.448586 0.452501 0.471102 0.488271 0.496507 0.517532 0.536111 0.588317 0.588992 0.612416 0.622259 0.638774 0.650814 0.657874 0.676514 0.684713 0.696641 0.703557 0.722715 0.764477 0.767935 0.777134 0.810624 0.860476 0.888877 0.893540 0.930075 0.942975 0.982121 1.008133 1.070108 1.077007 1.111011 1.126160 1.167819 1.203054 1.255912 1.277898 5.809208 5.815420 5.837783 5.842810 5.847560 5.855603 5.867408 5.871214 5.881218 5.883653 5.888391 5.899814 5.902166 5.945726 5.988781 8.613701 8.780851 8.851009 8.910265 8.945274 22.189072 22.502571 22.510432 22.595405 22.620063 22.631434 22.757092 217.492714 217.684637 217.762905 217.831220 217.860029 137.016835 137.016829 137.016830 137.016812 137.016812 15.955705 15.954609 15.956274 15.955270 15.955530 15.955554 15.955504 21.398435 21.398262 21.398253 21.398406 21.398356 20.478307 20.478329 20.478328 20.478671 20.478674 20.498134 20.497717 20.497722 20.498069 20.498069 20.498781 20.498139 20.498138 20.498750 20.498750 1.860860 2.389180 2.386724 2.913057 2.987908 2.617434 2.078568 2.509299 1.824043 2.079872 1.870595 1.334626 2.002306 2.365947 1.033422 2.180697 1.955920 1.842964 1.106299 1.795980 1.557676 1.580115 1.755216 2.266074 2.246917 2.279842 2.358630 2.426518 2.513843 2.237983 2.722429 1.879773 2.038318 2.760919 1.818558 1.718966 2.776599 2.943541 3.104550 2.976654 2.017751 1.221283 1.027537 1.213817 1.171400 1.199264 1.596558 1.348042 1.397853 1.566775 1.449269 1.334599 1.834646 1.503511 1.877309 2.361845 2.442404 1.941736 2.755165 1.870081 2.032812 1.603170 1.631431 1.609993 2.629192 2.470429 2.519420 2.815247 2.616557 3.168680 2.036591 3.042552 2.844879 3.185819 3.143652 3.101283 3.152571 3.186790 2.894697 3.182775 2.970969 3.222655 3.114272 2.940526 2.722890 2.661342 2.984754 3.098831 3.061800 3.043968 3.057679 3.202026 3.041399 2.972503 2.743204 3.266543 2.809778 3.796602 3.768071 4.151227 3.312553 3.985682 16.523255 16.520205 16.516816 16.527907 16.570279 16.515598 16.553903 16.512591 16.517444 16.571373 16.546144 16.577901 16.594485 16.518943 16.496246 34.772780 34.861597 34.898169 34.937217 34.929429 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1.00954 1.09522 0.92417 1.78639 1.79846 1.80234 0.22844 0.22737 0.22760 0.71690 0.87210 0.91530 0.63468 0.83674 0.96149 0.74385 1.22399 0.97502 1.00953 1.09520 0.92425 1.78646 1.79838 1.80234 0.22844 0.22738 0.22760 0.71782 0.87104 0.91538 0.63620 0.83558 0.96144 0.74385 1.22398 0.97510 1.00949 1.09836 0.91593 1.78608 1.79846 1.80246 0.22849 0.22728 0.22755 0.71309 0.87342 0.91737 0.62065 0.82519 0.95793 0.74385 1.22398 0.97510 1.00949 1.09836 0.91593 1.78618 1.79836 1.80246 0.22848 0.22729 0.22755 0.71440 0.87211 0.91738 0.62232 0.82352 0.95792 0.74385 1.22398 0.97510 1.00950 1.09887 0.91542 1.80441 1.78006 1.80250 0.22669 0.22907 0.22754 0.95068 0.63522 0.91802 0.92495 0.51774 0.95756 1.17439 0.81397 0.75813 0.32707 0.87777 0.92077 0.78122 -0.42516 -0.09928 0.18929 1.17442 0.81389 0.73508 0.73007 0.81070 0.88336 0.85787 0.01524 0.04391 0.25291 1.17442 0.81389 0.73504 0.73065 0.81136 0.88259 0.85780 0.01584 0.04501 0.25302 1.17439 0.81395 0.73567 0.65795 0.81285 0.88912 0.86006 -0.04739 -0.06019 0.23928 1.17439 0.81395 0.73565 0.65820 0.81344 0.88859 0.86005 -0.04732 -0.06015 0.23927 1.17439 0.81396 0.73336 0.68763 0.91900 0.78106 0.86252 -0.09263 -0.03229 0.23933 1.17416 0.81433 0.72255 0.72004 0.96423 0.84031 0.93792 0.25052 0.11562 0.23437 0.50620 0.24550 0.50612 0.24536 0.50328 0.23612 Mulliken charges: 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 H H H 0.020435 0.020110 0.055305 0.055303 0.058846 0.681826 -0.317456 -0.319629 -0.075696 -0.076067 -0.086338 -0.774053 0.248298 0.248519 0.260596 0.00000 -3.05207111e-03 -7.91381953e-01 -1.89967983e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0078 -2.0115 -0.0483 2.0121 -107.4136 -98.7784 -103.6813 0.0273 -0.0004 0.1083 -4.1225 4.5127 -0.3902 0.0273 -0.0004 0.1083 -0.1640 -69.1184 -0.3384 -0.1399 -15.2993 0.7678 -0.0994 -19.1130 -0.1149 -0.0020 -2556.6935 -2147.8641 -117.5419 0.2562 -0.2087 0.4058 -0.8180 -0.1904 1.3048 -786.4227 -462.3711 -393.2732 -3.0209 -0.0421 0.2129 0 -2568.0386937 4.565E-9 3.439E-4 -3.0649674,3.3550843,-0.2901169,0.0202937,-0.000302,0.0805315 C01[X(C7H3Cl5)] -0.0030521 -0.791382 -0.0189968 @ -0.000057004 -0.000487276 0.000035286 0.000017314 -0.000534626 0.000041687 -0.000762849 -0.000084367 0.000014034 0.000755808 -0.000112676 0.000015417 0.000002075 -0.000703048 0.000011045 0.000029203 -0.000537072 -0.000082841 0.000451157 0.000424654 -0.000013482 -0.000480276 0.000380368 -0.000013883 0.000729778 0.000362740 -0.000030900 -0.000740385 0.000343539 -0.000033159 0.000010309 0.000620838 0.000020091 0.000028959 0.000407202 -0.000263421 -0.000162778 -0.000078848 0.000119311 0.000184329 -0.000080775 0.000128484 -0.000005641 0.000079345 0.000052329 261.33989999999994 AuxInfo=1/0/N:12,6,7,8,10,9,11,1,2,4,3,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClClClC3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s2s6;s3s8;s4s7;s5s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000013412 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H3Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 261.33989999999994 0 1 AuxInfo=1/0/N:12,6,7,8,10,9,11,1,2,4,3,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClClClC3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s2s6;s3s8;s4s7;s5s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1938.inp" -scrdir="/scratch/" chk=000013412-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 35 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 1.0078250 1.0078250 1.0078250 3 3 3 3 3 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 (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| 0.000765 0.000344 0.024139 0.006389 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.116838e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1190.2648150651 166 360 166 65 65 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.33989999999994 AuxInfo=1/0/N:12,6,7,8,10,9,11,1,2,4,3,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClClClC3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s2s6;s3s8;s4s7;s5s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.000000 5.571702 0.000000 6.421283 3.197176 0.000000 3.198193 6.421608 5.565585 0.000000 5.559579 5.559245 3.216710 3.216595 0.000000 2.789165 2.789979 4.134335 4.134399 4.670911 0.000000 1.810631 4.090855 4.610926 2.796827 4.105647 1.419624 0.000000 4.090329 1.810701 2.796817 4.611193 4.105889 1.419662 2.414779 0.000000 4.621094 2.781486 1.800234 4.104193 2.792280 2.482035 2.810710 1.413778 0.000000 2.781848 4.621442 4.104169 1.800212 2.792160 2.482131 1.413701 2.811000 2.444217 0.000000 4.102862 4.102734 2.788976 2.789023 1.799100 2.871817 2.444059 2.444272 1.414121 1.414120 0.000000 3.104553 3.108264 5.352600 5.351210 6.184832 1.513922 2.562233 2.563474 3.872592 3.871804 4.385738 0.000000 4.121942 2.638770 5.335001 6.203834 6.659342 2.167271 3.427037 2.719313 4.112298 4.616734 4.889968 1.100631 0.000000 2.644204 4.119023 6.199885 5.337042 6.657762 2.167030 2.721486 3.424234 4.613919 4.113029 4.888635 1.100776 1.795041 0.000000 3.435029 3.456991 5.786049 5.773728 6.655770 2.167137 3.083880 3.093834 4.370258 4.363159 4.885815 1.106688 1.779728 1.779284 0.000000 C7H3Cl5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.33989999999994 AuxInfo=1/0/N:12,6,7,8,10,9,11,1,2,4,3,5/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClClClClC3C3C3C3C3C3CHHH/rB:;;;;;s1s6;s2s6;s3s8;s4s7;s5s9s10;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;; 0.5509615 0.4362544 0.2438519 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= 4851 NPrTT= 22411 LenC2= 4072 LenP2D= 12586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.49D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 156 156 156 156 156 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2567.89269466136 -2567.90628626040 -0.013591599045 -2567.95790047237 -0.051614211970 -2567.92516905591 0.032731416459 -2568.03347908145 -0.108310025533 -2568.03750662745 -0.004027546002 -2568.03840936218 -0.000902734732 -2568.03846009790 -0.000050735719 -2568.03847168532 -0.000011587423 -2568.03869331672 -0.000221631398 -2568.03869359344 -0.000000276721 -2568.03869342914 0.000000164306 -2568.03869374916 -0.000000320024 -2568.03869375006 -0.000000000901 -2568.03869375034 -0.000000000282 -2568.03869375036 -0.000000000019 -2568.03869375040 -0.000000000037 -2568.03869375039 0.000000000010 -2568.03869375 18 2.560275774185e+03 -8.468082412703e+03 2.149503129702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502743. IVT= 103504 IEndB= 103504 NGot= 402653184 MDV= 306479090 LenX= 306479090 LenY= 306451093 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= 13861 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98404176. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.37D-14 2.08D-09 XBig12= 3.42D+02 1.06D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.37D-14 2.08D-09 XBig12= 5.66D+01 1.41D+00. 45 vectors produced by pass 2 Test12= 1.37D-14 2.08D-09 XBig12= 8.21D-01 1.93D-01. 45 vectors produced by pass 3 Test12= 1.37D-14 2.08D-09 XBig12= 2.12D-03 7.86D-03. 43 vectors produced by pass 4 Test12= 1.37D-14 2.08D-09 XBig12= 7.55D-07 1.34D-04. 17 vectors produced by pass 5 Test12= 1.37D-14 2.08D-09 XBig12= 2.13D-10 1.72D-06. 2 vectors produced by pass 6 Test12= 1.37D-14 2.08D-09 XBig12= 2.51D-14 2.82D-08. 2 vectors produced by pass 7 Test12= 1.37D-14 2.08D-09 XBig12= 1.63D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 244 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.508 -0.029 156.365 -0.002 -0.559 48.159 326.376 -0.059 289.840 -0.004 -1.156 69.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT508.100S 2017-04-20T22:30:51.000+02:00 -100.73518 -100.73451 -100.73449 -100.73446 -100.73445 -10.01279 -10.01145 -10.01140 -10.00758 -10.00754 -9.97520 -9.91905 -9.21397 -9.21341 -9.21340 -9.21332 -9.21329 -7.04059 -7.03990 -7.03989 -7.03961 -7.03959 -7.02582 -7.02541 -7.02539 -7.02520 -7.02518 -7.02488 -7.02461 -7.02460 -7.02424 -7.02422 -0.88293 -0.84098 -0.83075 -0.80006 -0.79120 -0.76938 -0.72258 -0.68207 -0.65155 -0.57382 -0.56833 -0.50504 -0.47975 -0.43809 -0.42647 -0.42511 -0.41756 -0.39611 -0.38940 -0.37828 -0.36288 -0.35934 -0.33681 -0.31413 -0.31241 -0.31231 -0.30618 -0.29723 -0.28763 -0.28451 -0.26938 -0.24306 -0.24014 -0.10219 -0.08363 -0.08292 -0.04918 -0.03193 -0.00304 0.01648 0.04789 0.09254 0.12970 0.13962 0.16889 0.18599 0.19056 0.21916 0.22154 0.22975 0.23201 0.25399 0.29535 0.31805 0.32576 0.32854 0.33953 0.34401 0.34585 0.34784 0.37096 0.37628 0.40690 0.40803 0.44859 0.45250 0.47110 0.48827 0.49651 0.51753 0.53611 0.58832 0.58899 0.61242 0.62226 0.63877 0.65081 0.65787 0.67651 0.68471 0.69664 0.70356 0.72272 0.76448 0.76794 0.77713 0.81062 0.86048 0.88888 0.89354 0.93007 0.94297 0.98212 1.00813 1.07011 1.07701 1.11101 1.12616 1.16782 1.20305 1.25591 1.27790 5.80921 5.81542 5.83778 5.84281 5.84756 5.85560 5.86741 5.87121 5.88122 5.88365 5.88839 5.89981 5.90217 5.94573 5.98878 8.61370 8.78085 8.85101 8.91026 8.94527 22.18907 22.50257 22.51043 22.59540 22.62006 22.63143 22.75709 217.49271 217.68464 217.76291 217.83122 217.86003 1-A. Mulliken charges: 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 H H H 0.020435 0.020111 0.055304 0.055305 0.058846 0.681829 -0.317457 -0.319633 -0.075690 -0.076073 -0.086337 -0.774054 0.248298 0.248519 0.260597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Cl Cl C C C C C C C 0.020435 0.020111 0.055304 0.055305 0.058846 0.681829 -0.317457 -0.319633 -0.075690 -0.076073 -0.086337 -0.016640 0.00000 1.62548755e-03 -7.91422386e-01 1.73976421e-02 1.67508416e+02 -2.91254590e-02 1.56364859e+02 -1.66012573e-03 -5.58788100e-01 4.81590864e+01 -85.3915 -3.6892 -0.0019 0.0025 0.0030 4.0234 8.7590 63.5048 73.1618 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 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 -85.3560 63.5000 73.1570 101.8273 163.8754 205.7605 207.2589 213.5904 218.1708 306.9714 320.3076 324.3097 329.9543 334.7228 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