Gaussian 09 GINC-KIMIK2125 CBGUSER 000042540 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 388.84519999999986 0 1 AuxInfo=1/0/N:15,16,20,19,11,12,18,17,14,13,10,9,6,5,4,3,2,1,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s3s13;s4s14;s5s16s17;s6s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3718.inp" -scrdir="/scratch/" chk=000042540.chk nprocshared=8 mem=31GB #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 000042540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 18 13 14 17 18 19 20 9 11 10 12 12 13 11 14 15 16 17 18 20 21 19 22 19 20 1.7373 1.7375 1.74 1.74 1.731 1.731 1.3718 1.3719 1.3719 1.372 1.394 1.3945 1.3942 1.3944 1.3944 1.3943 1.3951 1.3951 1.3952 1.0876 1.3952 1.0875 1.3961 1.3961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 12 8 8 11 7 7 10 8 8 9 1 1 9 2 2 10 11 11 20 12 12 19 3 3 13 4 4 14 5 5 16 6 6 15 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 13 13 11 14 14 10 15 15 9 16 16 9 17 17 10 18 18 20 21 21 19 22 22 13 19 19 14 20 20 16 17 17 15 18 18 115.7222 115.7173 122.1487 117.6541 120.1973 122.1428 117.6603 120.1969 122.1325 117.6716 120.196 122.1366 117.656 120.2074 119.026 121.3104 119.6636 119.0251 121.3076 119.6673 119.6705 119.5645 120.765 119.6624 119.572 120.7656 120.1936 119.6714 120.135 120.198 119.6629 120.1391 117.2253 122.6404 120.1343 117.2207 122.6491 120.1302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D52 D53 D54 D55 D56 11 11 9 9 12 12 10 10 7 7 13 13 7 7 12 12 8 8 14 14 8 8 11 11 7 7 10 10 8 8 9 9 1 1 9 9 2 2 10 10 11 11 21 21 12 12 22 22 3 3 13 13 4 4 14 14 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 11 11 10 10 12 12 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 20 20 20 20 12 13 10 15 11 14 9 16 8 16 8 16 1 17 1 17 7 15 7 15 2 18 2 18 20 21 20 21 19 22 19 22 3 19 3 19 4 20 4 20 6 18 6 18 5 17 5 17 5 16 5 16 6 15 6 15 0.0143 -179.9907 -0.024 179.9863 -0.0055 -179.9955 -0.0042 179.9911 -0.0005 -179.9956 -179.9953 0.0096 -0.0384 -179.9998 179.9567 -0.0048 0.0207 -179.9899 -179.9896 -0.0001 0.028 179.9856 -179.9622 -0.0046 179.9947 -0.0034 0.0048 -179.9933 179.9951 -0.0049 -0.0095 179.9904 0.0386 -179.9605 179.9991 0.0 -0.0427 179.9613 -179.9993 0.0046 -179.9821 -0.0048 0.016 179.9933 179.9822 0.0048 -0.0178 -179.9952 0.0248 -179.9991 -179.9762 0.0 -0.02 -179.996 179.9761 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 53070 LenC2= 8481 LenP2D= 25925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.18D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02064 0.02115 0.02134 0.02144 0.02145 0.02145 0.02146 0.02148 0.02148 0.02149 0.02149 0.02153 0.02154 0.02158 0.02158 0.02158 0.02158 0.02159 0.02159 0.16000 0.16007 0.19376 0.23550 0.23868 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25116 0.25812 0.28461 0.31476 0.31706 0.31742 0.32175 0.32400 0.35098 0.35196 0.39290 0.42449 0.42572 0.42761 0.45111 0.46114 0.46378 0.46470 0.46498 0.46518 0.47022 0.47367 0.48150 0.49625 0.50607 0.53235 RFO step: Lambda=-7.66740687D-05 EMin= 2.06358181D-02 1 2 3 0.00159212 0.00000632 0.00000000 0.00000256 0.00000045 0.00000045 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 D52 D53 D54 D55 D56 3.39086 3.39091 3.39480 3.39481 3.40002 3.40000 2.66809 2.67274 2.66811 2.67280 2.67722 2.66195 2.67724 2.66193 2.64318 2.64319 2.68270 2.68270 2.66438 2.06539 2.66437 2.06539 2.67545 2.67544 2.02873 2.02870 2.12959 2.06580 2.08779 2.12960 2.06580 2.08779 2.12487 2.04822 2.11009 2.12488 2.04820 2.11011 2.06866 2.11847 2.09605 2.06865 2.11846 2.09607 2.08288 2.08602 2.11429 2.08286 2.08603 2.11430 2.09431 2.10811 2.08076 2.09433 2.10811 2.08075 2.06364 2.11075 2.10880 2.06364 2.11076 2.10879 0.00015 -3.14150 -0.00019 3.14146 0.00007 -3.14147 -0.00012 3.14148 0.00001 3.14159 -3.14153 0.00005 0.00004 3.14155 3.14158 -0.00009 0.00008 -3.14156 -3.14156 -0.00002 -0.00006 -3.14155 3.14159 0.00009 3.14149 -0.00006 -0.00005 3.14158 -3.14158 0.00000 0.00002 -3.14159 -0.00003 3.14156 -3.14153 0.00006 0.00003 -3.14157 3.14151 -0.00009 -3.14158 0.00006 -0.00002 -3.14157 3.14157 -0.00006 0.00000 3.14155 -0.00003 -3.14158 3.14157 0.00002 0.00005 -3.14159 -3.14154 0.00001 0.00067 0.00067 -0.00013 -0.00013 0.00152 0.00152 0.00054 0.00201 0.00053 0.00199 -0.00150 -0.00041 -0.00151 -0.00040 0.00038 0.00037 -0.00085 -0.00085 -0.00078 -0.00049 -0.00078 -0.00049 -0.00202 -0.00201 -0.00089 -0.00088 0.00042 0.00013 -0.00055 0.00042 0.00013 -0.00055 0.00046 -0.00060 0.00014 0.00046 -0.00060 0.00013 -0.00046 -0.00023 0.00069 -0.00045 -0.00023 0.00069 -0.00044 0.00024 0.00020 -0.00043 0.00024 0.00019 0.00023 0.00021 -0.00044 0.00023 0.00021 -0.00044 -0.00029 -0.00031 0.00060 -0.00029 -0.00031 0.00060 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 0.00000 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 0.00522 0.00520 0.00407 0.00406 0.00601 0.00601 0.00229 0.00295 0.00229 0.00294 0.00100 -0.00148 0.00098 -0.00147 -0.00087 -0.00087 -0.00047 -0.00046 -0.00067 0.00036 -0.00066 0.00036 -0.00070 -0.00070 -0.00286 -0.00285 0.00196 -0.00121 -0.00074 0.00196 -0.00122 -0.00074 0.00090 -0.00232 0.00142 0.00090 -0.00231 0.00141 0.00004 -0.00031 0.00026 0.00005 -0.00030 0.00026 -0.00207 0.00127 0.00080 -0.00207 0.00126 0.00081 -0.00106 0.00161 -0.00055 -0.00106 0.00161 -0.00055 0.00034 -0.00202 0.00168 0.00034 -0.00203 0.00169 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00008 0.00000 0.00009 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00006 0.00003 -0.00008 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00008 -0.00008 0.00000 0.00000 0.00009 0.00008 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00005 0.00000 -0.00005 0.00000 0.00004 -0.00001 0.00005 0.00000 -0.00039 -0.00041 -0.00244 -0.00245 0.00223 0.00224 0.00028 0.00322 0.00028 0.00320 -0.00399 0.00049 -0.00399 0.00050 0.00187 0.00186 -0.00132 -0.00132 -0.00109 -0.00179 -0.00109 -0.00180 -0.00421 -0.00420 -0.00158 -0.00157 0.00035 0.00158 -0.00193 0.00035 0.00158 -0.00192 0.00122 -0.00129 0.00007 0.00122 -0.00129 0.00006 -0.00220 -0.00075 0.00295 -0.00220 -0.00074 0.00294 -0.00039 0.00012 0.00027 -0.00038 0.00012 0.00026 0.00209 0.00010 -0.00219 0.00208 0.00010 -0.00218 -0.00135 -0.00013 0.00149 -0.00135 -0.00013 0.00149 -0.00002 0.00002 0.00005 0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00009 0.00008 -0.00005 0.00012 -0.00004 -0.00001 0.00001 0.00004 0.00011 -0.00008 0.00006 -0.00013 0.00010 0.00004 0.00007 0.00001 -0.00006 -0.00001 -0.00005 -0.00001 0.00008 0.00009 -0.00009 -0.00008 -0.00010 -0.00008 0.00009 0.00011 -0.00001 -0.00009 0.00005 -0.00003 0.00002 0.00009 -0.00003 0.00005 0.00006 -0.00002 0.00005 -0.00003 -0.00007 0.00001 -0.00008 0.00000 0.00483 0.00479 0.00162 0.00161 0.00824 0.00825 0.00257 0.00617 0.00256 0.00613 -0.00299 -0.00099 -0.00301 -0.00097 0.00101 0.00099 -0.00179 -0.00178 -0.00176 -0.00143 -0.00175 -0.00144 -0.00491 -0.00490 -0.00443 -0.00442 0.00230 0.00037 -0.00267 0.00231 0.00036 -0.00267 0.00212 -0.00361 0.00149 0.00212 -0.00360 0.00147 -0.00216 -0.00105 0.00321 -0.00215 -0.00105 0.00320 -0.00246 0.00139 0.00107 -0.00244 0.00138 0.00107 0.00104 0.00170 -0.00274 0.00102 0.00171 -0.00274 -0.00102 -0.00215 0.00317 -0.00101 -0.00216 0.00318 -0.00004 0.00001 0.00007 0.00003 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00005 -0.00007 -0.00001 0.00008 0.00004 0.00013 -0.00008 -0.00003 -0.00001 0.00004 0.00005 -0.00005 -0.00002 -0.00012 0.00010 0.00004 0.00006 0.00000 -0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00009 -0.00008 -0.00001 -0.00001 0.00009 0.00010 -0.00005 -0.00008 0.00002 -0.00002 0.00005 0.00008 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00001 -0.00003 0.00000 3.39569 3.39570 3.39643 3.39643 3.40826 3.40825 2.67067 2.67891 2.67067 2.67893 2.67423 2.66096 2.67423 2.66096 2.64418 2.64419 2.68091 2.68091 2.66262 2.06395 2.66262 2.06396 2.67055 2.67055 2.02429 2.02428 2.13190 2.06616 2.08512 2.13190 2.06616 2.08512 2.12700 2.04461 2.11158 2.12700 2.04460 2.11158 2.06650 2.11742 2.09926 2.06650 2.11741 2.09927 2.08042 2.08741 2.11536 2.08041 2.08741 2.11537 2.09535 2.10981 2.07802 2.09535 2.10982 2.07802 2.06263 2.10859 2.11197 2.06263 2.10859 2.11196 0.00011 -3.14149 -0.00012 3.14149 0.00011 -3.14150 -0.00011 3.14151 0.00000 3.14157 -3.14158 -0.00002 0.00004 -3.14155 -3.14156 0.00003 0.00001 3.14159 -3.14157 0.00001 -0.00001 3.14159 3.14157 -0.00002 3.14159 -0.00002 0.00001 3.14158 3.14156 -0.00001 -0.00001 -3.14158 -0.00002 3.14157 3.14157 -0.00002 0.00001 -3.14158 -3.14158 0.00001 3.14156 -0.00002 -0.00001 -3.14159 -3.14156 0.00003 0.00000 3.14159 -0.00001 3.14159 3.14158 -0.00001 0.00002 -3.14158 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002016 0.000567 0.005798 0.001590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.638282e-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 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 16 17 18 13 14 17 18 19 20 9 11 10 12 12 13 11 14 15 16 17 18 20 21 19 22 19 20 1.7944 1.7944 1.7965 1.7965 1.7992 1.7992 1.4119 1.4144 1.4119 1.4144 1.4167 1.4086 1.4167 1.4086 1.3987 1.3987 1.4196 1.4196 1.4099 1.093 1.4099 1.093 1.4158 1.4158 -DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0015|-DE/DX = 0.0015|-DE/DX = 0.0005|-DE/DX = 0.002|-DE/DX = 0.0005|-DE/DX = 0.002|-DE/DX = -0.0015|-DE/DX = -0.0004|-DE/DX = -0.0015|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.002|-DE/DX = -0.002 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 9 10 7 7 12 8 8 11 7 7 10 8 8 9 1 1 9 2 2 10 11 11 20 12 12 19 3 3 13 4 4 14 5 5 16 6 6 15 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 12 12 13 13 11 14 14 10 15 15 9 16 16 9 17 17 10 18 18 20 21 21 19 22 22 13 19 19 14 20 20 16 17 17 15 18 18 116.2375 116.2361 122.0168 118.3614 119.6218 122.0169 118.3617 119.6214 121.7464 117.3543 120.8994 121.7464 117.3532 120.9004 118.5256 121.3795 120.0949 118.5251 121.3787 120.0962 119.34 119.5201 121.1398 119.3388 119.5207 121.1405 119.9954 120.7857 119.2189 119.9962 120.7856 119.2183 118.238 120.9368 120.8252 118.2379 120.9374 120.8247 -DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006 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 D52 D53 D54 D55 11 11 9 9 12 12 10 10 7 7 13 13 7 7 12 12 8 8 14 14 8 8 11 11 7 7 10 10 8 8 9 9 1 1 9 9 2 2 10 10 11 11 21 21 12 12 22 22 3 3 13 13 4 4 14 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 11 11 10 10 12 12 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 20 20 20 12 13 10 15 11 14 9 16 8 16 8 16 1 17 1 17 7 15 7 15 2 18 2 18 20 21 20 21 19 22 19 22 3 19 3 19 4 20 4 20 6 18 6 18 5 17 5 17 5 16 5 16 6 15 6 0.0084 -179.9946 -0.0108 179.9922 0.0041 -179.9928 -0.0066 179.9937 0.0003 179.9999 -179.9967 0.003 0.0025 -180.0023 -180.0004 -0.0053 0.0048 180.0017 -179.9983 -0.0014 -0.0034 180.0024 179.9996 0.0054 179.994 -0.0037 -0.003 179.9993 180.001 -0.0001 0.0013 -179.9998 -0.0015 179.9983 180.0035 0.0033 0.0014 -179.999 -180.0046 -0.005 180.0009 0.0034 -0.0014 -179.9989 -180.0011 -0.0033 0.0 179.9978 -0.0015 180.0008 179.9987 0.0011 0.0027 -179.9999 -179.9969 -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|-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 0 388.84519999999986 AuxInfo=1/0/N:15,16,20,19,11,12,18,17,14,13,10,9,6,5,4,3,2,1,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s3s13;s4s14;s5s16s17;s6s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.814236 0.000000 3.173065 8.777568 0.000000 8.777432 3.173238 10.637881 0.000000 5.478507 7.514296 3.191528 10.116581 0.000000 7.514165 5.478740 10.116481 3.191540 10.578075 0.000000 2.890157 5.123511 5.086828 5.897272 5.887697 5.035295 0.000000 5.123319 2.890380 5.897175 5.087041 5.035169 5.887897 2.853730 0.000000 2.704382 5.185374 4.017228 6.641869 4.516068 6.262828 1.371825 2.420749 0.000000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97494 1.00905 1.09816 0.91286 1.80438 1.78122 1.80235 0.22648 0.22869 0.22738 0.95248 0.65395 0.91806 0.91636 0.50084 0.94625 0.74384 1.22400 0.97494 1.00905 1.09815 0.91288 1.80437 1.78121 1.80235 0.22648 0.22869 0.22738 0.95246 0.65389 0.91806 0.91641 0.50093 0.94630 0.74383 1.22401 0.97482 1.00938 1.09531 0.91569 1.78515 1.80059 1.80236 0.22830 0.22690 0.22743 0.70485 0.90316 0.91770 0.56873 0.84548 0.95023 0.74383 1.22401 0.97482 1.00938 1.09531 0.91570 1.78515 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AuxInfo=1/0/N:15,16,20,19,11,12,18,17,14,13,10,9,6,5,4,3,2,1,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s3s13;s4s14;s5s16s17;s6s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.982571 0.000000 3.252144 8.975449 0.000000 8.975434 3.252162 10.888006 0.000000 5.605363 7.690583 3.260227 10.360976 0.000000 7.690535 5.605373 10.360932 3.260232 10.835510 0.000000 2.955189 5.230679 5.209147 6.030876 6.027799 5.157723 0.000000 5.230691 2.955188 6.030888 5.209162 5.157748 6.027804 2.909463 0.000000 2.760102 5.302805 4.104067 6.805007 4.616025 6.424445 1.411894 2.473100 0.000000 5.302795 2.760108 6.805000 4.104078 6.424464 4.616021 2.473082 1.411903 2.784654 0.000000 4.366764 4.084303 6.468778 4.617211 6.785791 4.067760 1.414354 2.474185 2.399894 1.416734 0.000000 4.084284 4.366796 4.617192 6.468809 4.067763 6.785790 2.474166 1.414385 1.416723 2.399909 2.789085 0.000000 1.794365 6.658156 2.791504 8.195842 4.116358 7.579545 2.422243 3.749038 1.408643 4.193193 3.689879 2.442167 0.000000 6.658127 1.794393 8.195829 2.791521 7.579572 4.116345 3.749002 2.422244 4.193181 1.408631 2.442161 3.689893 5.601772 0.000000 5.106011 4.625330 7.612090 4.115169 8.165970 2.761426 2.403077 3.749952 3.671891 2.449235 1.398709 4.187785 4.824689 2.831360 0.000000 4.625332 5.106042 4.115169 7.612127 2.761430 8.165978 3.749951 2.403098 2.449245 3.671909 4.187793 1.398718 2.831389 4.824710 5.586498 0.000000 2.808536 7.180982 1.796453 9.145531 2.803698 8.856451 3.727592 4.234517 2.450526 5.046347 4.850397 2.820739 1.419623 6.424027 6.095885 2.457251 0.000000 7.180962 2.808550 9.145521 1.796459 8.856480 2.803694 4.234499 3.727604 5.046346 2.450532 2.820752 4.850418 6.424032 1.419622 2.457244 6.095911 7.428803 0.000000 4.114833 6.500774 2.799155 8.875265 1.799212 9.099336 4.228746 3.698818 2.817128 4.824107 5.034247 2.424218 2.445819 6.085970 6.399026 1.409923 1.415789 7.274630 0.000000 6.500750 4.114840 8.875244 2.799153 9.099352 1.799204 3.698806 4.228759 4.824104 2.817133 2.424230 5.034260 6.085966 2.445804 1.409928 6.399046 7.274621 1.415782 7.393385 0.000000 4.811548 5.717982 7.642883 4.984586 8.618542 2.900083 2.605056 4.629465 4.008375 3.434496 2.158110 4.818481 4.927062 3.924222 1.092956 6.196427 6.297460 3.452696 6.822057 2.185459 0.000000 5.717987 4.811586 4.984593 7.642929 2.900098 8.618560 4.629464 2.605071 3.434507 4.008397 4.818497 2.158126 3.924254 4.927094 6.196432 1.092959 3.452709 6.297494 2.185463 6.822083 6.926155 0.000000 0.4041333 0.0970226 0.0782393 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= 220 221 221 221 221 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 11026 NPrTT= 53070 LenC2= 8404 LenP2D= 25600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.64D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 220 220 220 220 220 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3367.73046169310 -3367.77054004561 -0.040078352507 -3367.87344129467 -0.102901249064 -3367.89789154295 -0.024450248282 -3367.93366945725 -0.035777914299 -3367.93519876483 -0.001529307576 -3367.93551081149 -0.000312046667 -3367.93552851498 -0.000017703489 -3367.93553297149 -0.000004456506 -3367.93565329110 -0.000120319611 -3367.93565386721 -0.000000576111 -3367.93565371744 0.000000149765 -3367.93565390641 -0.000000188966 -3367.93565391503 -0.000000008624 -3367.93565391613 -0.000000001093 -3367.93565391628 -0.000000000149 -3367.93565391625 0.000000000022 -3367.93565391623 0.000000000021 -3367.93565392 18 3.359036477676e+03 -1.254713466771e+04 3.534456022393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429027. IVT= 212634 IEndB= 212634 NGot= 4160749568 MDV= 3652417554 LenX= 3652417554 LenY= 3652353609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59143861e-04 -4.47943480e-04 7.37729574e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 -0.001069858 -0.028120759 0.000007568 0.001063296 0.028018105 -0.000013297 -0.026741753 -0.012857723 0.000001074 0.026717072 0.012861579 0.000000295 -0.029138685 0.018987604 0.000000584 0.029148506 -0.018982420 0.000009205 -0.002325358 -0.027550610 0.000000874 0.002362623 0.027483776 -0.000008990 -0.014150067 0.000513994 0.000003355 0.014062916 -0.000650387 -0.000003253 0.026531111 -0.004656983 -0.000009441 -0.026371407 0.004824353 0.000014860 0.004487557 0.012243148 -0.000031431 -0.004467315 -0.012139831 0.000041900 -0.007780526 -0.004481402 0.000008183 0.007652617 0.004433469 -0.000012172 -0.001083799 0.005592072 0.000001212 0.001131243 -0.005590736 -0.000008520 0.020986435 -0.004092646 0.000023175 -0.021026576 0.004101687 -0.000024447 -0.001260718 -0.003057977 0.000000097 0.001272684 0.003121685 -0.000000830 0.029148506 0.012688148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3367.95458605102 -3367.95506449545 -0.000478444432 -3367.95498219977 0.000082295684 -3367.95517310391 -0.000190904140 -3367.95517582670 -0.000002722789 -3367.95539700026 -0.000221173565 -3367.95539714823 -0.000000147971 -3367.95539684009 0.000000308148 -3367.95539762762 -0.000000787534 -3367.95539768181 -0.000000054187 -3367.95539768473 -0.000000002925 -3367.95539768491 -0.000000000182 -3367.95539768492 -0.000000000005 -3367.95539768498 -0.000000000056 -3367.95539768 14 3.357536267595e+03 -1.244633357958e+04 3.484984639115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429027. IVT= 212634 IEndB= 212634 NGot= 4160749568 MDV= 3652417554 LenX= 3652417554 LenY= 3652353609 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.738301 -100.738297 -100.735979 -100.735978 -100.734577 -100.734577 -18.862814 -18.862811 -10.026999 -10.026993 -10.024503 -10.024493 -10.014193 -10.014183 -10.012001 -10.011998 -10.009792 -10.009790 -9.960119 -9.960112 -9.217012 -9.217004 -9.214777 -9.214772 -9.213523 -9.213518 -7.043657 -7.043653 -7.041328 -7.041327 -7.039872 -7.039872 -7.028863 -7.028858 -7.027886 -7.027881 -7.026616 -7.026615 -7.025759 -7.025757 -7.025354 -7.025354 -7.024700 -7.024700 -1.065460 -1.032735 -0.880405 -0.870912 -0.829240 -0.828159 -0.816037 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0.558991 0.565508 0.566211 0.584888 0.599008 0.599091 0.602291 0.621958 0.631014 0.631706 0.634554 0.652816 0.659001 0.673832 0.674242 0.695782 0.702412 0.707557 0.709026 0.724559 0.725089 0.731740 0.732181 0.823130 0.827170 0.838014 0.841710 0.857554 0.863455 0.879514 0.907656 0.913370 0.918952 0.945476 0.957885 0.967875 1.000447 1.004985 1.034029 1.062839 1.096030 1.108550 1.140403 1.144887 1.175551 1.202254 1.231285 1.277270 1.342541 1.403740 1.717950 1.762135 5.817399 5.817568 5.822023 5.822219 5.850257 5.851154 5.853128 5.855864 5.872138 5.872301 5.879607 5.882358 5.882526 5.883565 5.897924 5.901257 5.958326 5.959043 8.657351 8.727149 8.842506 8.851832 8.915132 8.922789 22.174708 22.228551 22.473077 22.486203 22.500664 22.526854 22.586697 22.614025 22.627976 22.636125 22.742281 22.744702 41.504666 41.507151 217.542763 217.623217 217.754462 217.767080 217.830656 217.839630 137.016841 137.016842 137.016839 137.016840 137.016822 137.016841 29.115048 29.115187 15.954273 15.954891 15.954280 15.955381 15.954444 15.955457 15.955642 15.955784 15.955832 15.956070 15.952963 15.953581 21.398584 21.398570 21.398443 21.398433 21.398218 21.398206 20.478367 20.478368 20.478373 20.478374 20.478407 20.478410 20.498230 20.498231 20.499031 20.499032 20.498149 20.498150 20.498729 20.498729 20.497939 20.497939 20.498294 20.498295 2.410670 2.698829 1.829945 1.977899 2.473323 2.499406 2.346473 2.794159 2.928345 2.413711 2.203164 2.329211 2.209314 2.329645 2.042517 1.894443 1.971247 1.800001 2.002838 1.461415 2.245864 1.574730 1.850903 1.311868 1.937383 1.947008 1.856894 1.153379 2.032842 2.206626 1.817882 2.311893 2.226190 2.108184 1.437676 1.713914 1.740408 2.326976 1.865456 2.307487 2.278184 2.281882 2.304711 2.436612 2.446849 2.133744 2.639585 2.650811 1.912417 1.999992 1.917576 2.144293 1.748591 2.766282 1.690743 2.762200 1.733706 2.025298 2.779859 2.841670 3.136838 2.946334 2.882970 2.029246 2.263071 2.172577 2.784786 1.503147 2.757904 1.998029 1.627487 1.638612 1.365942 1.743531 1.580295 1.236436 1.718582 1.518347 1.294667 1.374411 2.277723 1.403945 2.224313 1.388713 2.388231 1.415668 1.810668 1.700872 2.204432 2.391763 1.479449 2.387726 1.632630 2.267155 1.468432 1.558969 2.489412 2.319369 2.213683 2.080580 1.557166 2.154279 1.530369 2.075420 2.320449 2.543526 2.415913 2.641538 1.644286 2.464991 3.118939 3.239026 1.664060 2.694194 3.065441 2.912848 3.046663 3.015313 3.080980 3.095325 2.952205 3.176226 3.058385 2.864776 2.882263 3.180093 3.141871 3.063661 2.761449 2.765549 3.168140 2.990256 2.638641 2.523885 2.825647 2.858961 2.654961 2.724169 2.908575 2.796206 2.809872 3.002416 3.075119 2.912315 2.971899 2.968516 2.969751 2.889993 2.937301 3.048914 2.881428 3.317995 3.291587 3.439564 3.523868 3.672797 3.621960 3.959370 3.275229 3.877794 3.188867 3.595300 5.451827 5.516304 16.522343 16.522467 16.518793 16.518609 16.514710 16.514573 16.561788 16.564187 16.512599 16.512552 16.537844 16.571890 16.573495 16.539869 16.587723 16.583530 16.501930 16.501138 34.795904 34.835737 34.898600 34.909227 34.925271 34.930295 57.405556 57.408077 57.406364 57.405495 57.407316 57.407890 57.395219 57.397541 57.398110 57.398056 57.385379 57.388365 105.840533 105.842615 561.774022 561.862346 562.006246 562.020279 562.088962 562.099030 3.357536267595D+03 PT986.600S 2017-05-14T21:49:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C H H 0.078722 0.078586 0.076057 0.076004 0.056514 0.056540 -0.223066 -0.223144 0.393739 0.393653 0.299151 0.299301 -0.319173 -0.319105 -0.396193 -0.396337 -0.115733 -0.115678 -0.146638 -0.146618 0.296674 0.296745 0.00000 -100.73458 -18.86281 -18.86281 -10.02700 -10.02699 -10.02450 -10.02449 -10.01419 -10.01418 -10.01200 -10.01200 -10.00979 -10.00979 -9.96012 -9.96011 -9.21701 -9.21700 -9.21478 -9.21477 -9.21352 -9.21352 -7.04366 -7.04365 -7.04133 -7.04133 -7.03987 -7.03987 -7.02886 -7.02886 -7.02789 -7.02788 -7.02662 -7.02661 -7.02576 -7.02576 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0.55899 0.56551 0.56621 0.58489 0.59901 0.59909 0.60229 0.62196 0.63101 0.63171 0.63455 0.65282 0.65900 0.67383 0.67424 0.69578 0.70241 0.70756 0.70903 0.72456 0.72509 0.73174 0.73218 0.82313 0.82717 0.83801 0.84171 0.85755 0.86346 0.87951 0.90766 0.91337 0.91895 0.94548 0.95788 0.96787 1.00045 1.00499 1.03403 1.06284 1.09603 1.10855 1.14040 1.14489 1.17555 1.20225 1.23128 1.27727 1.34254 1.40374 1.71795 1.76214 5.81740 5.81757 5.82202 5.82222 5.85026 5.85115 5.85313 5.85586 5.87214 5.87230 5.87961 5.88236 5.88253 5.88357 5.89792 5.90126 5.95833 5.95904 8.65735 8.72715 8.84251 8.85183 8.91513 8.92279 22.17471 22.22855 22.47308 22.48620 22.50066 22.52685 22.58670 22.61402 22.62798 22.63613 22.74228 22.74470 41.50467 41.50715 217.54276 217.62322 217.75446 217.76708 217.83066 217.83963 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 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-0.46319 -0.75183 -0.18370 0.11418 -1.32151 -1.66632 -0.30809 1.36983 0.08418 1.09321 -1.29972 -0.64195 0.31251 -0.08491 0.63239 -0.15384 -2.16806 1.09385 -2.91658 2.38227 -0.18299 -0.29081 -0.00667 -0.02586 0.00000 -0.00002 0.00000 0.00001 -0.01461 0.00268 -0.00001 0.00000 0.03058 -0.01034 -0.00324 -0.05612 0.07356 -0.11817 0.04883 0.00477 -0.19439 -0.10330 0.14254 -0.06146 0.06944 0.04018 -0.08553 0.02277 -0.00619 0.07854 0.11940 0.13624 -0.04088 0.01447 0.00013 0.00976 -0.06878 0.11898 -0.03649 -0.02606 -0.04107 -0.02190 0.03000 0.01186 0.01203 0.00603 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S 0.74385 1.22398 0.97515 1.00927 1.09952 0.91673 1.80425 1.78018 1.80253 0.22665 0.22906 0.22752 0.94893 0.63668 0.91847 0.92700 0.52116 0.95594 0.74385 1.22398 0.97515 1.00927 1.09952 0.91673 1.80425 1.78018 1.80253 0.22665 0.22906 0.22752 0.94893 0.63667 0.91847 0.92700 0.52117 0.95595 0.74385 1.22399 0.97507 1.00948 1.09816 0.91642 1.78429 1.80020 1.80255 0.22863 0.22709 0.22754 0.69033 0.89630 0.91850 0.58825 0.85504 0.95772 0.74385 1.22399 0.97507 1.00948 1.09816 0.91642 1.78429 1.80020 1.80255 0.22863 0.22709 0.22754 0.69033 0.89631 0.91850 0.58825 0.85504 0.95772 0.74385 1.22400 0.97494 1.00972 1.09579 0.92113 1.78963 1.79499 1.80260 0.22806 0.22769 0.22761 0.75955 0.82760 0.91840 0.68681 0.77989 0.96388 0.74385 1.22400 0.97494 1.00972 1.09579 0.92113 1.78963 1.79499 1.80260 0.22806 0.22769 0.22761 0.75956 0.82759 0.91840 0.68682 0.77988 0.96388 1.13232 0.85930 0.94894 0.91286 0.96000 1.16643 1.30871 0.15213 0.34868 0.46201 1.13232 0.85930 0.94895 0.91287 0.95999 1.16641 1.30871 0.15215 0.34867 0.46202 1.17429 0.81399 0.76610 0.23976 0.82900 0.86811 0.88240 -0.16832 -0.01067 0.20360 1.17429 0.81399 0.76610 0.23976 0.82900 0.86811 0.88239 -0.16833 -0.01065 0.20360 1.17433 0.81400 0.77088 0.26598 0.80355 0.90134 0.86614 -0.07324 -0.04863 0.21235 1.17433 0.81400 0.77088 0.26601 0.80354 0.90134 0.86614 -0.07323 -0.04863 0.21235 1.17435 0.81393 0.72626 0.78062 0.92419 0.78327 0.86769 0.01396 -0.05248 0.25121 1.17435 0.81393 0.72626 0.78063 0.92419 0.78326 0.86769 0.01394 -0.05248 0.25120 1.17428 0.81408 0.74640 0.56762 0.88639 0.95891 0.80187 0.04276 0.18759 0.21814 1.17428 0.81408 0.74640 0.56763 0.88638 0.95891 0.80186 0.04278 0.18758 0.21814 1.17438 0.81396 0.73155 0.69727 0.80230 0.89538 0.86668 -0.02925 -0.08161 0.23947 1.17438 0.81396 0.73155 0.69728 0.80230 0.89538 0.86668 -0.02925 -0.08160 0.23947 1.17441 0.81398 0.73778 0.68044 0.84150 0.86622 0.85038 0.00432 -0.11201 0.24609 1.17441 0.81398 0.73778 0.68044 0.84150 0.86622 0.85038 0.00432 -0.11201 0.24609 0.50340 0.19951 0.50339 0.19951 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C H H 0.053107 0.053089 0.056592 0.056589 0.023877 0.023881 -0.251391 -0.251400 0.401749 0.401731 0.313296 0.313280 -0.282992 -0.282976 -0.398048 -0.398052 -0.110140 -0.110155 -0.103112 -0.103118 0.297095 0.297097 0.00000 -6.69647013e-05 -6.63171497e-05 2.96215392e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -0.0002 0.0001 0.0003 -167.3049 -152.7457 -154.9812 -4.1278 0.0001 -0.0006 -8.9610 5.5982 3.3628 -4.1278 0.0001 -0.0006 -0.0080 -0.0002 -0.0168 -0.0039 -0.0010 -0.0068 -0.0024 0.0001 -0.0042 -0.0001 -12119.4436 -2792.2757 -163.7905 -63.8089 -0.0224 -141.0805 0.0213 -0.0194 0.0309 -2441.3972 -2040.8838 -525.9953 0.0043 -0.0048 -31.9294 0 -3367.9553977 4.147E-9 0.001284 -6.662251,4.1621278,2.5001232,-3.0688872,0.0001044,-0.0004259 C01 [X(C12H2Cl6O2)] -0.000067 -0.0000663 0.0000296 @ 0.000014830 -0.000675999 -0.000001052 -0.000015275 0.000667040 0.000001363 0.000112972 0.000064417 -0.000000449 -0.000116051 -0.000064554 0.000000455 -0.001209019 0.000916370 0.000000463 0.001211109 -0.000917672 -0.000000676 -0.001312635 -0.002226485 0.000002295 0.001302268 0.002214681 -0.000000924 0.000127440 0.001362765 -0.000005335 -0.000135845 -0.001368262 0.000006307 0.001857481 0.003682237 -0.000002467 -0.001847190 -0.003663281 0.000000798 -0.000273981 0.002447433 0.000007603 0.000280706 -0.002430642 -0.000008527 0.000860247 -0.001328834 -0.000003117 -0.000853686 0.001323744 0.000002291 -0.000125277 0.001031986 -0.000000794 0.000127945 -0.001030689 0.000002071 0.002512404 -0.003171685 -0.000004135 -0.002518581 0.003169562 0.000003882 0.000075810 0.000477924 -0.000000401 -0.000075673 -0.000480057 0.000000348 388.84519999999986 AuxInfo=1/0/N:15,16,20,19,11,12,18,17,14,13,10,9,6,5,4,3,2,1,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s3s13;s4s14;s5s16s17;s6s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000042540 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H2Cl6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.84519999999986 0 1 AuxInfo=1/0/N:15,16,20,19,11,12,18,17,14,13,10,9,6,5,4,3,2,1,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s3s13;s4s14;s5s16s17;s6s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4228.inp" -scrdir="/scratch/" chk=000042540-Freq.chk nprocshared=8 mem=31GB #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 000042540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.003655 0.001281 0.007385 0.002372 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.313080e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2235.8572699079 252 560 252 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.84519999999986 AuxInfo=1/0/N:15,16,20,19,11,12,18,17,14,13,10,9,6,5,4,3,2,1,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s3s13;s4s14;s5s16s17;s6s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.982571 0.000000 3.252145 8.975450 0.000000 8.975434 3.252161 10.888006 0.000000 5.605364 7.690584 3.260227 10.360977 0.000000 7.690535 5.605373 10.360933 3.260231 10.835510 0.000000 2.955188 5.230680 5.209147 6.030876 6.027798 5.157723 0.000000 5.230691 2.955189 6.030887 5.209162 5.157748 6.027804 2.909462 0.000000 2.760102 5.302806 4.104066 6.805007 4.616025 6.424445 1.411894 2.473100 0.000000 5.302795 2.760108 6.805001 4.104077 6.424465 4.616021 2.473082 1.411903 2.784655 0.000000 4.366764 4.084302 6.468778 4.617210 6.785791 4.067760 1.414355 2.474184 2.399894 1.416734 0.000000 4.084283 4.366796 4.617192 6.468808 4.067764 6.785790 2.474165 1.414385 1.416723 2.399909 2.789084 0.000000 1.794366 6.658156 2.791505 8.195842 4.116358 7.579545 2.422242 3.749038 1.408643 4.193193 3.689879 2.442167 0.000000 6.658127 1.794393 8.195829 2.791520 7.579573 4.116345 3.749002 2.422245 4.193181 1.408631 2.442160 3.689893 5.601772 0.000000 5.106010 4.625330 7.612090 4.115169 8.165970 2.761427 2.403077 3.749952 3.671891 2.449235 1.398709 4.187784 4.824688 2.831360 0.000000 4.625333 5.106043 4.115169 7.612127 2.761430 8.165978 3.749951 2.403098 2.449246 3.671910 4.187794 1.398719 2.831390 4.824710 5.586498 0.000000 2.808537 7.180983 1.796453 9.145530 2.803698 8.856451 3.727591 4.234517 2.450526 5.046347 4.850397 2.820739 1.419622 6.424027 6.095884 2.457251 0.000000 7.180962 2.808550 9.145521 1.796458 8.856481 2.803694 4.234500 3.727604 5.046347 2.450532 2.820752 4.850418 6.424033 1.419622 2.457244 6.095912 7.428803 0.000000 4.114834 6.500774 2.799156 8.875264 1.799212 9.099336 4.228746 3.698818 2.817128 4.824108 5.034247 2.424219 2.445819 6.085970 6.399026 1.409923 1.415789 7.274630 0.000000 6.500750 4.114840 8.875244 2.799152 9.099352 1.799205 3.698806 4.228759 4.824104 2.817132 2.424230 5.034259 6.085965 2.445803 1.409929 6.399046 7.274621 1.415782 7.393385 0.000000 4.811548 5.717982 7.642884 4.984586 8.618543 2.900083 2.605056 4.629465 4.008375 3.434497 2.158111 4.818481 4.927062 3.924222 1.092957 6.196427 6.297460 3.452696 6.822058 2.185459 0.000000 5.717987 4.811587 4.984593 7.642928 2.900098 8.618559 4.629463 2.605071 3.434507 4.008397 4.818496 2.158127 3.924253 4.927094 6.196431 1.092958 3.452709 6.297494 2.185463 6.822082 6.926155 0.000000 C12H2Cl6O2 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 0 388.84519999999986 AuxInfo=1/0/N:15,16,20,19,11,12,18,17,14,13,10,9,6,5,4,3,2,1,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s7;s8;s7s10;s8s9;s1s9;s2s10;s11;s12;s3s13;s4s14;s5s16s17;s6s15s18;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4041334 0.0970226 0.0782393 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= 11026 NPrTT= 53070 LenC2= 8404 LenP2D= 25600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.64D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 220 220 220 220 220 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3367.77176327570 -3367.80024236950 -0.028479093802 -3367.88265634009 -0.082413970596 -3367.91942237185 -0.036766031752 -3367.95292384013 -0.033501468284 -3367.95480214158 -0.001878301446 -3367.95512062846 -0.000318486887 -3367.95513771414 -0.000017085681 -3367.95514445169 -0.000006737550 -3367.95539410529 -0.000249653598 -3367.95539466400 -0.000000558712 -3367.95539453353 0.000000130476 -3367.95539470176 -0.000000168231 -3367.95539471157 -0.000000009812 -3367.95539471297 -0.000000001395 -3367.95539471313 -0.000000000162 -3367.95539471307 0.000000000056 -3367.95539471310 -0.000000000025 -3367.95539471 18 3.357536344916e+03 -1.244633361757e+04 3.484984608036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429427. IVT= 213034 IEndB= 213034 NGot= 4160749568 MDV= 3652417154 LenX= 3652417154 LenY= 3652353209 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516223553. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.17D-14 1.45D-09 XBig12= 7.32D+02 1.60D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.17D-14 1.45D-09 XBig12= 1.39D+02 3.20D+00. 66 vectors produced by pass 2 Test12= 2.17D-14 1.45D-09 XBig12= 1.49D+00 1.59D-01. 66 vectors produced by pass 3 Test12= 2.17D-14 1.45D-09 XBig12= 4.39D-03 8.56D-03. 66 vectors produced by pass 4 Test12= 2.17D-14 1.45D-09 XBig12= 1.53D-06 1.69D-04. 35 vectors produced by pass 5 Test12= 2.17D-14 1.45D-09 XBig12= 3.44D-10 1.99D-06. 3 vectors produced by pass 6 Test12= 2.17D-14 1.45D-09 XBig12= 8.32D-14 2.60D-08. 2 vectors produced by pass 7 Test12= 2.17D-14 1.45D-09 XBig12= 3.23D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 370 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.991 9.932 222.017 0.000 0.004 66.440 573.998 12.659 477.185 0.000 0.011 95.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1358.400S 2017-05-14T21:52:29.000+02:00 -100.73830 -100.73830 -100.73598 -100.73598 -100.73458 -100.73458 -18.86281 -18.86281 -10.02700 -10.02699 -10.02450 -10.02449 -10.01419 -10.01418 -10.01200 -10.01200 -10.00979 -10.00979 -9.96012 -9.96011 -9.21701 -9.21700 -9.21478 -9.21477 -9.21352 -9.21352 -7.04366 -7.04365 -7.04133 -7.04133 -7.03987 -7.03987 -7.02886 -7.02886 -7.02789 -7.02788 -7.02662 -7.02662 -7.02576 -7.02576 -7.02535 -7.02535 -7.02470 -7.02470 -1.06546 -1.03273 -0.88040 -0.87091 -0.82924 -0.82816 -0.81604 -0.80091 -0.79171 -0.78437 -0.73226 -0.71979 -0.70114 -0.68674 -0.63853 -0.61250 -0.59181 -0.57353 -0.55691 -0.52326 -0.49092 -0.48572 -0.47050 -0.46482 -0.45400 -0.43925 -0.43652 -0.41544 -0.41064 -0.40835 -0.39748 -0.39534 -0.39478 -0.39050 -0.38702 -0.34569 -0.34200 -0.33534 -0.33036 -0.31231 -0.31089 -0.30969 -0.30698 -0.30130 -0.30027 -0.28381 -0.28097 -0.28027 -0.25884 -0.25530 -0.24181 -0.21411 -0.09662 -0.09345 -0.08648 -0.08526 -0.08461 -0.05836 -0.02751 -0.02375 -0.00918 -0.00649 0.00940 0.04548 0.06969 0.07927 0.09155 0.11776 0.12480 0.14633 0.17041 0.17823 0.17988 0.20475 0.20564 0.21200 0.22623 0.23861 0.24085 0.25163 0.28268 0.28377 0.29253 0.29322 0.30703 0.30917 0.31524 0.32304 0.32484 0.33086 0.33957 0.34029 0.34546 0.35020 0.36003 0.36232 0.36719 0.36936 0.37349 0.37824 0.41186 0.41812 0.42718 0.43308 0.46370 0.47203 0.47803 0.47824 0.48865 0.49490 0.50251 0.50345 0.55900 0.56551 0.56622 0.58489 0.59901 0.59909 0.60229 0.62195 0.63102 0.63171 0.63453 0.65281 0.65899 0.67383 0.67424 0.69578 0.70243 0.70757 0.70903 0.72455 0.72510 0.73174 0.73219 0.82315 0.82717 0.83798 0.84171 0.85755 0.86346 0.87952 0.90764 0.91336 0.91895 0.94549 0.95788 0.96787 1.00045 1.00500 1.03402 1.06284 1.09603 1.10856 1.14040 1.14488 1.17557 1.20228 1.23127 1.27726 1.34254 1.40374 1.71796 1.76214 5.81739 5.81756 5.82203 5.82222 5.85027 5.85117 5.85312 5.85586 5.87214 5.87231 5.87962 5.88236 5.88253 5.88358 5.89792 5.90125 5.95832 5.95904 8.65735 8.72715 8.84251 8.85184 8.91514 8.92279 22.17471 22.22855 22.47308 22.48620 22.50066 22.52685 22.58670 22.61403 22.62798 22.63613 22.74228 22.74470 41.50467 41.50715 217.54276 217.62322 217.75446 217.76708 217.83066 217.83963 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C H H 0.053077 0.053059 0.056589 0.056587 0.023876 0.023880 -0.251423 -0.251432 0.401788 0.401770 0.313298 0.313280 -0.282966 -0.282950 -0.398048 -0.398051 -0.110124 -0.110141 -0.103130 -0.103136 0.297098 0.297099 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 16 17 18 19 20 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C 0.053077 0.053059 0.056589 0.056587 0.023876 0.023880 -0.251423 -0.251432 0.401788 0.401770 0.313298 0.313280 -0.282966 -0.282950 -0.100950 -0.100951 -0.110124 -0.110141 -0.103130 -0.103136 0.00000 6.43859701e-05 -6.28029241e-05 -2.95499859e-05 3.42990936e+02 9.93178860e+00 2.22016664e+02 3.67746618e-04 4.49105769e-03 6.64402130e+01 -1.6954 -0.0037 -0.0031 -0.0029 4.8049 6.2476 21.5981 39.3202 74.3398 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 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 21.5981 39.3202 74.3357 81.7823 92.7297 120.0138 156.6715 161.9276 162.6013 188.5651 192.9788 200.8649 205.8201 249.4538 254.5654 290.6293 330.4281 330.6748 353.1171 356.2779 364.1931 435.1281 437.9735 519.9824 520.5577 522.8340 531.5147 571.2270 572.6013 592.8765 622.1930 680.7783 693.1332 706.8768 734.2721 783.7057 816.5762 857.9147 858.2472 867.6760 930.4829 950.2314 1108.5110 1121.0566 1153.3883 1155.6538 1230.8867 1287.0777 1340.9418 1342.9232 1360.0829 1367.8541 1431.2881 1434.9026 1548.7693 1570.8406 1578.6974 1620.8605 3181.6462 3181.6945 21.0983 21.1285 32.1260 29.4097 21.3492 10.0641 31.7358 11.5221 14.4287 26.1408 27.8486 32.9128 26.5019 22.2858 6.9272 7.7592 28.5259 24.1005 12.1706 12.6732 15.8726 18.8567 13.2787 4.5264 4.6875 8.9650 9.5272 7.8445 12.0003 12.1629 11.3557 13.2411 8.1586 7.5423 9.5972 9.0483 10.4087 1.4050 1.3924 8.6476 13.0354 12.4568 5.4362 7.6234 1.7915 2.0892 5.1971 4.5067 10.6762 10.3994 6.9554 10.8784 5.1293 6.1335 11.1446 8.5492 11.1481 9.4190 1.0930 1.0930 0.0058 0.0192 0.1046 0.1159 0.1082 0.0854 0.4590 0.1780 0.2248 0.5476 0.6110 0.7824 0.6615 0.8171 0.2645 0.3861 1.8350 1.5527 0.8941 0.9478 1.2404 2.1035 1.5007 0.7211 0.7484 1.4439 1.5858 1.5081 2.3182 2.5189 2.5901 3.6156 2.3094 2.2205 3.0487 3.2743 4.0892 0.6093 0.6043 3.8359 6.6496 6.6270 3.9357 5.6449 1.4041 1.6440 4.6392 4.3987 11.3106 11.0500 7.5806 11.9921 6.1910 7.4405 15.7502 12.4291 16.3700 14.5796 6.5188 6.5190 0.0013 0.0813 0.0000 0.0240 0.0848 0.0000 0.0000 0.7408 0.0001 0.0000 0.1373 0.0160 0.0000 0.0000 2.5661 0.0000 0.0000 0.5190 0.0000 4.3214 1.1909 17.7973 0.0000 3.0050 0.0002 15.5355 0.0000 0.0000 0.0858 0.0000 0.0000 0.0000 4.4140 0.0000 22.0553 131.5219 0.0000 0.0010 57.8793 78.1923 215.0137 0.0000 11.1117 0.0000 0.0001 123.1785 0.0000 130.6061 0.0000 74.7117 0.0000 224.3577 1082.0953 0.0122 89.3068 0.0000 0.0000 32.8985 8.3631 0.1591 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 0.24 0.00 0.00 0.24 0.00 0.00 0.30 0.00 0.00 0.30 0.00 0.00 -0.42 0.00 0.00 -0.42 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.30 0.00 0.00 0.30 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.32 0.00 0.00 -0.32 0.00 0.00 -0.37 0.00 0.00 0.37 0.00 0.00 0.48 0.00 0.00 -0.48 0.00 0.00 -0.27 0.00 0.00 0.27 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.01 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