Gaussian 09 GINC-KIMIK2023 CBGUSER 000019014 EM64L-G09RevD.01 24-Apr-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 265.9109999999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:16ClClClClN2N2C3C3C3C3C3C3C3C3HH/rB:;;;;;s5;s6s7;s1s7;s2s8;s3s9;s4s10s11;s5;s6s13;s13;s14;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18613.inp" -scrdir="/scratch/" chk=000019014.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 000019014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 14 14 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 2 2 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 (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 1 2 3 4 5 5 6 6 7 7 8 9 10 11 13 13 14 9 10 11 12 7 13 8 14 8 9 10 11 12 12 14 15 16 1.7446 1.7448 1.7414 1.7415 1.3445 1.3452 1.3446 1.3451 1.4069 1.393 1.3929 1.3937 1.3938 1.3869 1.3695 1.0826 1.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 8 6 6 7 1 1 7 2 2 8 3 3 9 4 4 10 5 5 14 6 6 13 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 8 9 9 7 10 10 7 11 11 8 12 12 9 12 12 10 11 11 14 15 15 13 16 16 117.7549 117.7548 120.6637 120.2353 119.101 120.666 120.2299 119.1041 118.1576 120.5006 121.3417 118.1361 120.5222 121.3418 120.0968 120.3461 119.5572 120.0712 120.3745 119.5542 121.5815 116.2344 122.1841 121.579 116.2285 122.1925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 14 14 8 8 5 5 9 9 5 5 8 8 6 6 7 7 1 1 7 7 2 2 8 8 3 3 9 9 5 5 15 15 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 13 13 8 8 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 8 9 14 15 7 10 13 16 6 10 6 10 1 11 1 11 2 12 2 12 3 12 3 12 4 11 4 11 4 10 4 10 6 16 6 16 -0.0097 179.9998 0.0097 -179.9996 -0.0096 179.9864 0.0095 -179.9974 0.01 -179.986 -179.9994 0.0045 -0.0548 -179.9997 179.9546 0.0097 -0.0159 179.9945 179.9802 -0.0094 0.0495 -179.9628 179.9932 -0.0192 0.1123 -179.9893 -179.8984 0.0 -0.1002 -179.9982 179.9122 0.0141 -0.0099 179.9974 179.9999 0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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 16 16 16 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= 5460 NPrTT= 26402 LenC2= 4681 LenP2D= 15075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.31D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02138 0.02175 0.02176 0.02177 0.02180 0.02187 0.02210 0.02211 0.02230 0.02421 0.02457 0.02462 0.02475 0.13655 0.16000 0.22371 0.22900 0.24687 0.25000 0.25000 0.25000 0.25000 0.25000 0.25038 0.25814 0.30929 0.31007 0.31329 0.32088 0.35683 0.35690 0.39176 0.42736 0.43029 0.46722 0.46740 0.49269 0.49672 0.52066 0.52580 0.56129 0.57650 RFO step: Lambda=-9.78466907D-06. 1 2 0.00129130 0.00000073 0.00000069 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.39238 3.39237 3.39577 3.39576 2.61503 2.54440 2.61503 2.54440 2.75125 2.71003 2.71003 2.64245 2.64244 2.71541 2.71090 2.06941 2.06941 2.04307 2.04307 2.10710 2.09432 2.08177 2.10710 2.09432 2.08177 2.07401 2.11178 2.09739 2.07402 2.11176 2.09740 2.09575 2.08341 2.10402 2.09576 2.08341 2.10402 2.13302 2.03963 2.11053 2.13302 2.03964 2.11052 0.00001 3.14158 -0.00002 3.14156 -0.00004 -3.14158 0.00003 3.14157 0.00002 3.14157 -3.14155 0.00000 -0.00001 -3.14154 3.14157 0.00003 0.00003 3.14155 -3.14151 0.00000 -0.00002 -3.14159 3.14152 -0.00005 -0.00002 3.14149 -3.14154 -0.00002 -0.00001 -3.14152 3.14156 0.00005 0.00000 -3.14154 -3.14157 0.00007 -0.00018 -0.00018 -0.00047 -0.00047 0.00030 -0.00069 0.00030 -0.00069 -0.00115 -0.00034 -0.00034 0.00058 0.00058 -0.00104 0.00007 -0.00008 -0.00008 -0.00008 -0.00008 0.00006 -0.00017 0.00011 0.00006 -0.00017 0.00011 -0.00024 0.00024 0.00000 -0.00025 0.00024 0.00000 0.00060 -0.00049 -0.00011 0.00060 -0.00049 -0.00011 0.00002 0.00007 -0.00009 0.00002 0.00007 -0.00009 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 -0.00020 -0.00020 -0.00032 -0.00032 -0.00025 0.00017 -0.00025 0.00017 0.00026 0.00000 0.00000 0.00027 0.00028 -0.00004 -0.00023 0.00000 0.00000 0.00004 0.00004 -0.00003 -0.00002 0.00004 -0.00003 -0.00002 0.00004 0.00003 0.00007 -0.00009 0.00003 0.00007 -0.00009 0.00012 -0.00017 0.00005 0.00012 -0.00017 0.00005 -0.00001 -0.00026 0.00028 -0.00001 -0.00026 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00047 -0.00047 0.00131 -0.00162 0.00131 -0.00162 -0.00318 -0.00057 -0.00057 0.00048 0.00049 -0.00176 0.00086 -0.00018 -0.00018 -0.00037 -0.00036 0.00029 -0.00042 0.00013 0.00029 -0.00042 0.00013 -0.00091 0.00063 0.00028 -0.00091 0.00063 0.00028 0.00172 -0.00131 -0.00041 0.00172 -0.00131 -0.00041 0.00007 0.00122 -0.00130 0.00007 0.00122 -0.00129 -0.00001 0.00002 0.00002 0.00003 0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00005 0.00001 -0.00001 -0.00005 0.00002 -0.00002 -0.00003 0.00007 -0.00008 0.00001 0.00000 -0.00003 0.00004 0.00001 0.00002 0.00008 -0.00008 -0.00002 0.00003 -0.00002 0.00007 0.00001 0.00000 -0.00005 -0.00001 -0.00005 -0.00013 -0.00013 -0.00079 -0.00079 0.00106 -0.00145 0.00106 -0.00145 -0.00293 -0.00057 -0.00057 0.00075 0.00076 -0.00180 0.00063 -0.00018 -0.00018 -0.00032 -0.00032 0.00026 -0.00044 0.00017 0.00026 -0.00044 0.00017 -0.00088 0.00069 0.00019 -0.00088 0.00070 0.00018 0.00184 -0.00148 -0.00036 0.00183 -0.00147 -0.00036 0.00006 0.00096 -0.00102 0.00006 0.00096 -0.00102 -0.00001 0.00002 0.00002 0.00003 0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00000 -0.00006 0.00003 -0.00003 -0.00003 0.00006 -0.00009 0.00001 0.00000 -0.00003 0.00006 0.00003 0.00002 0.00009 -0.00008 -0.00001 0.00003 -0.00004 0.00007 -0.00001 0.00000 -0.00005 -0.00001 -0.00006 3.39224 3.39224 3.39498 3.39497 2.61609 2.54295 2.61608 2.54295 2.74832 2.70945 2.70945 2.64321 2.64320 2.71361 2.71153 2.06923 2.06923 2.04274 2.04274 2.10736 2.09388 2.08194 2.10736 2.09388 2.08194 2.07313 2.11247 2.09758 2.07314 2.11246 2.09758 2.09759 2.08194 2.10366 2.09759 2.08193 2.10366 2.13308 2.04059 2.10951 2.13308 2.04059 2.10951 -0.00001 -3.14159 0.00000 3.14159 0.00000 3.14158 -0.00001 3.14158 0.00001 -3.14158 3.14159 0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14157 3.14158 0.00001 -0.00002 3.14157 3.14158 -0.00002 -0.00001 3.14158 3.14156 -0.00003 0.00003 -3.14157 -3.14156 0.00004 0.00001 -3.14158 -3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001150 0.000288 0.005660 0.001291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.528460e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 6 6 7 7 8 9 10 11 13 13 14 9 10 11 12 7 13 8 14 8 9 10 11 12 12 14 15 16 1.7952 1.7952 1.797 1.797 1.3838 1.3464 1.3838 1.3464 1.4559 1.4341 1.4341 1.3983 1.3983 1.4369 1.4345 1.0951 1.0951 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.001|-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 A25 A26 7 8 5 5 8 6 6 7 1 1 7 2 2 8 3 3 9 4 4 10 5 5 14 6 6 13 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 14 8 9 9 7 10 10 7 11 11 8 12 12 9 12 12 10 11 11 14 15 15 13 16 16 117.0591 117.059 120.7277 119.9958 119.2765 120.7277 119.9957 119.2766 118.8321 120.996 120.1719 118.8328 120.9952 120.172 120.0777 119.3709 120.5514 120.0781 119.3704 120.5515 122.2132 116.8624 120.9244 122.2133 116.8626 120.9242 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 13 13 7 7 14 14 8 8 5 5 9 9 5 5 8 8 6 6 7 7 1 1 7 7 2 2 8 8 3 3 9 9 5 5 15 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 13 13 8 8 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 8 9 14 15 7 10 13 16 6 10 6 10 1 11 1 11 2 12 2 12 3 12 3 12 4 11 4 11 4 10 4 10 6 16 6 0.0004 -180.0008 -0.0011 179.9981 -0.0022 180.0006 0.0015 179.9985 0.0013 -180.0014 180.0025 -0.0003 -0.0004 180.0028 -180.0015 0.0016 0.0018 -180.0026 180.0045 0.0001 -0.0009 180.0004 179.9958 -0.0028 -0.0013 179.9942 180.0032 -0.0013 -0.0004 -179.996 -180.0018 0.0027 0.0002 -179.9967 -179.999 -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 0 265.9109999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:16ClClClClN2N2C3C3C3C3C3C3C3C3HH/rB:;;;;;s5;s6s7;s1s7;s2s8;s3s9;s4s10s11;s5;s6s13;s13;s14;/rC:;;;;;;;;;;;;;;;; 0.000000 6.250800 0.000000 3.152471 5.441643 0.000000 5.441635 3.152540 3.147301 0.000000 2.917737 5.086926 5.092215 5.888440 0.000000 5.087262 2.917091 5.888376 5.091869 2.778400 0.000000 2.697756 4.008856 4.027381 4.543944 1.344550 2.391010 0.000000 4.008984 2.697497 4.543848 4.027196 2.390953 1.344585 1.406900 0.000000 1.744635 4.506499 2.721987 4.012763 2.373715 3.648055 1.392999 2.413737 0.000000 4.506389 1.744751 4.012488 2.721774 3.647957 2.373614 2.413708 1.392922 2.761900 0.000000 2.730285 4.015756 1.741431 2.720096 3.652918 4.146953 2.429521 2.802450 1.393723 2.402732 0.000000 4.015418 2.730742 2.719648 1.741506 4.146945 3.652921 2.802476 2.429520 2.402702 1.393799 1.386900 0.000000 4.259499 5.166997 6.297833 6.631024 1.345175 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S 0.74384 1.22401 0.97490 1.00918 1.09860 0.90968 1.80481 1.78126 1.80182 0.22643 0.22873 0.22745 0.95839 0.65398 0.91089 0.90833 0.50223 0.94032 0.74384 1.22400 0.97490 1.00918 1.09860 0.90967 1.80481 1.78126 1.80182 0.22644 0.22873 0.22745 0.95839 0.65395 0.91088 0.90832 0.50228 0.94034 0.74384 1.22400 0.97494 1.00923 1.09804 0.91282 1.78717 1.79864 1.80207 0.22809 0.22701 0.22739 0.73114 0.87902 0.91457 0.59895 0.79755 0.94256 0.74384 1.22400 0.97494 1.00923 1.09804 0.91282 1.78718 1.79863 1.80207 0.22809 0.22702 0.22739 0.73133 0.87880 0.91457 0.59924 0.79728 0.94257 1.15974 0.83025 0.89273 0.74482 0.93760 1.19086 0.80379 -0.12565 0.26837 0.26387 1.15974 0.83025 0.89274 0.74482 0.93761 1.19085 0.80379 -0.12562 0.26833 0.26388 1.17420 0.81385 0.77043 0.23639 0.91299 0.92504 0.82057 -0.13939 0.00801 0.20028 1.17420 0.81385 0.77043 0.23635 0.91301 0.92506 0.82057 -0.13945 0.00800 0.20029 1.17432 0.81380 0.73743 0.72447 0.94870 0.80584 0.85360 0.09017 -0.04634 0.23860 1.17432 0.81380 0.73743 0.72451 0.94870 0.80580 0.85357 0.09000 -0.04627 0.23860 1.17430 0.81387 0.73715 0.66014 0.84755 0.90663 0.85916 -0.04083 -0.05056 0.23564 1.17430 0.81387 0.73715 0.66021 0.84753 0.90660 0.85913 -0.04036 -0.05084 0.23564 1.17436 0.81414 0.77735 0.44803 0.93028 0.93933 0.75269 0.11036 0.13711 0.20474 1.17436 0.81414 0.77735 0.44803 0.93030 0.93933 0.75269 0.11038 0.13713 0.20474 0.51798 0.21931 0.51797 0.21930 1.8433 0.0004 0.0007 1.8433 -94.4907 -114.8770 -105.8132 -0.0001 -0.0009 0.0008 10.5696 -9.8167 -0.7529 -0.0001 -0.0009 0.0008 193.6053 0.0142 -0.0275 34.8829 0.0091 0.0071 45.8462 0.0077 -0.0025 0.0087 -2504.7466 -2258.1658 -110.9323 0.0395 0.0432 0.0053 0.0344 0.0701 -0.0086 -839.8462 -497.4395 -404.4623 -0.0444 0.0085 0.0069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.9109999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:16ClClClClN2N2C3C3C3C3C3C3C3C3HH/rB:;;;;;s5;s6s7;s1s7;s2s8;s3s9;s4s10s11;s5;s6s13;s13;s14;/rC:;;;;;;;;;;;;;;;; 0.000000 6.448732 0.000000 3.223431 5.569895 0.000000 5.569906 3.223409 3.199599 0.000000 3.014921 5.253374 5.213234 6.029988 0.000000 5.253366 3.014935 6.029989 5.213230 2.870039 0.000000 2.786078 4.141372 4.114528 4.646247 1.383812 2.468485 0.000000 4.141367 2.786086 4.646248 4.114525 2.468484 1.383812 1.455897 0.000000 1.795168 4.653639 2.775433 4.104764 2.440448 3.762952 1.434085 2.493649 0.000000 4.653640 1.795166 4.104765 2.775430 3.762952 2.440446 2.493650 1.434085 2.858506 0.000000 2.786283 4.126703 1.796962 2.797617 3.714412 4.233307 2.455126 2.849502 1.398326 2.462272 0.000000 4.126717 2.786264 2.797626 1.796959 4.233309 3.714405 2.849503 2.455122 2.462277 1.398319 1.436936 0.000000 4.358866 5.315151 6.410844 6.759353 1.346436 2.435178 2.328737 2.740723 3.649740 4.173877 4.783820 4.994623 0.000000 5.315139 4.358880 6.759355 6.410840 2.435177 1.346437 2.740722 2.328736 4.173877 3.649738 4.994624 4.783815 1.434544 0.000000 4.906773 6.370706 7.296234 7.837489 2.084364 3.419374 3.314432 3.835711 4.521499 5.268962 5.750721 6.062131 1.095085 2.207208 0.000000 6.370692 4.906792 7.837491 7.296231 3.419372 2.084366 3.835711 3.314433 5.268962 4.521499 6.062132 5.750716 2.207206 1.095085 2.560083 0.000000 0.4796865 0.4506081 0.2323464 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= 167 167 167 167 167 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 5460 NPrTT= 26402 LenC2= 4645 LenP2D= 14886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.79D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 166 166 166 166 166 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2254.73926196536 -2254.75176167959 -0.012499714233 -2254.77930451474 -0.027542835141 -2254.77390669238 0.005397822352 -2254.84640886025 -0.072502167863 -2254.85582932864 -0.009420468395 -2254.85647120608 -0.000641877437 -2254.85673788334 -0.000266677259 -2254.85674260214 -0.000004718808 -2254.85674297867 -0.000000376531 -2254.85684945437 -0.000106475700 -2254.85684977615 -0.000000321776 -2254.85684876129 0.000001014864 -2254.85684994912 -0.000001187835 -2254.85684997871 -0.000000029590 -2254.85684997902 -0.000000000307 -2254.85684997910 -0.000000000086 -2254.85684997913 -0.000000000026 -2254.85684997918 -0.000000000046 -2254.85684998 19 2.249028879526e+03 -7.916933268360e+03 2.123518357575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199826. IVT= 113622 IEndB= 113622 NGot= 939524096 MDV= 818096799 LenX= 818096799 LenY= 818065382 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.25192107e-01 1.54035135e-04 2.87289480e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 7 7 6 6 6 6 6 6 6 6 1 1 -0.000874700 0.025463984 -0.000015333 -0.000922169 -0.025409126 0.000009782 -0.022584148 0.012713416 0.000006030 -0.022564412 -0.012658269 -0.000026856 0.024452314 0.022622272 0.000024041 0.024415453 -0.022603907 -0.000015536 0.000409888 0.005989740 -0.000040444 0.000475442 -0.005964020 -0.000010976 -0.021789671 0.007354921 0.000058853 -0.021839490 -0.007391337 -0.000046233 0.014246238 0.022665896 -0.000062523 0.014336308 -0.022809319 0.000111207 -0.001268208 0.045725136 -0.000025361 -0.001266117 -0.045715229 0.000031469 0.007381810 0.003980433 -0.000000067 0.007391461 -0.003964590 0.000001946 0.045725136 0.015647720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2254.87483187960 -2254.87488245465 -0.000050575056 -2254.87487354199 0.000008912668 -2254.87488484216 -0.000011300171 -2254.87488502517 -0.000000183013 -2254.87488506564 -0.000000040467 -2254.87488507278 -0.000000007143 -2254.87488507304 -0.000000000261 -2254.87488507313 -0.000000000087 -2254.87488507315 -0.000000000022 -2254.87488507317 -0.000000000019 -2254.87488507 11 2.247848649444e+03 -7.854321690921e+03 2.092944720888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199826. IVT= 113622 IEndB= 113622 NGot= 939524096 MDV= 818096799 LenX= 818096799 LenY= 818065382 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.739664 -100.739663 -100.730268 -100.730268 -14.050234 -14.050226 -10.019712 -10.019474 -10.009144 -10.009118 -9.999008 -9.998815 -9.980391 -9.980150 -9.218490 -9.218443 -9.208981 -9.208971 -7.045037 -7.045035 -7.035530 -7.035530 -7.030455 -7.030450 -7.029300 -7.029288 -7.021125 -7.021124 -7.019682 -7.019681 -0.942235 -0.876618 -0.876501 -0.832753 -0.813977 -0.792705 -0.773857 -0.721452 -0.692902 -0.639808 -0.627740 -0.573312 -0.522651 -0.520911 -0.508326 -0.456377 -0.445482 -0.437144 -0.431415 -0.424058 -0.393644 -0.391515 -0.387548 -0.366910 -0.327425 -0.324955 -0.314930 -0.307873 -0.306337 -0.292802 -0.286506 -0.283763 -0.263019 -0.259985 -0.237079 -0.229591 -0.138920 -0.099573 -0.094237 -0.067303 -0.039860 -0.012514 -0.006630 0.003777 0.078993 0.100374 0.111904 0.116865 0.152315 0.173028 0.198389 0.205053 0.215113 0.223586 0.243258 0.256637 0.262728 0.288778 0.289939 0.303160 0.306062 0.316404 0.329273 0.332154 0.337542 0.338117 0.371364 0.377360 0.385960 0.396722 0.397049 0.398987 0.411480 0.420061 0.427674 0.474216 0.480535 0.501227 0.516547 0.529944 0.537752 0.537899 0.569799 0.586396 0.596313 0.610965 0.636598 0.640638 0.643395 0.671256 0.693633 0.699900 0.701112 0.722960 0.733457 0.749882 0.750270 0.756822 0.812248 0.814857 0.860411 0.905393 0.944624 0.947256 0.979440 0.979444 0.991165 1.067567 1.073185 1.122187 1.141959 1.206006 1.236558 1.312655 1.385314 1.497703 5.811720 5.816136 5.845261 5.851121 5.854650 5.865275 5.877909 5.881593 5.893832 5.900133 5.918436 5.979372 8.643675 8.814784 8.888192 8.941826 22.185989 22.365685 22.505133 22.528635 22.566473 22.607179 22.637477 22.740103 31.476042 31.511603 217.527242 217.721736 217.805556 217.858243 137.016743 137.016905 137.016829 137.016864 22.045216 22.046087 15.956011 15.955006 15.953247 15.956083 15.954625 15.952807 15.955637 15.954346 21.398438 21.398383 21.398577 21.398558 20.478302 20.478363 20.478451 20.478458 20.497917 20.498026 20.498752 20.499000 20.497824 20.497839 20.499258 20.499277 1.781928 2.089863 1.962667 2.453063 2.559477 3.041737 2.454166 2.093047 2.410233 1.943232 1.894066 2.002306 1.856904 1.412935 1.614280 1.836335 1.610161 1.068088 2.213774 2.010307 2.174400 1.283300 1.825203 1.468868 1.827988 1.824021 2.269067 2.270568 2.275270 1.996700 2.485647 2.313828 2.446325 1.907092 1.988591 1.967060 1.825978 1.653495 2.769205 1.868903 2.842202 1.929432 3.189979 2.911285 2.261001 1.726913 1.359274 1.381778 1.960503 1.293172 1.804259 1.384166 1.664604 1.273463 1.988246 1.309686 1.684151 2.259099 2.078109 1.381663 2.418116 1.571255 1.435208 1.464582 2.102963 1.924873 2.024844 2.521715 1.944801 1.535621 2.756523 1.573170 2.797299 2.084095 2.319181 2.463273 3.116812 2.339059 2.568062 2.268983 3.458851 1.733217 2.345419 2.855701 3.260660 2.721272 3.033348 2.669320 3.115820 2.570327 2.837345 2.875786 3.193887 2.705108 2.794521 2.659548 2.609909 2.634394 2.810607 2.872365 2.751186 2.880192 2.772030 3.099044 2.965792 2.715460 2.990505 3.074133 3.135510 3.076126 3.808586 3.996088 3.771113 3.675344 4.043931 3.924312 16.522507 16.519066 16.515507 16.571853 16.522024 16.513244 16.512278 16.578295 16.572768 16.592517 16.524790 16.495284 34.788613 34.877105 34.922599 34.933949 57.412003 57.408777 57.404614 57.416073 57.389742 57.393279 57.398109 57.383279 80.069167 80.067075 561.757724 561.966926 562.058532 562.119514 2.247848649444D+03 PT485.700S 2017-04-24T23:14:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl N N C C C C C C C C H H 0.095149 0.095136 0.102953 0.102936 0.033598 0.033624 0.277622 0.277684 -0.340593 -0.340450 -0.143043 -0.143215 -0.288398 -0.288445 0.262715 0.262727 0.00000 -14.05023 -10.01971 -10.01947 -10.00914 -10.00912 -9.99901 -9.99881 -9.98039 -9.98015 -9.21849 -9.21844 -9.20898 -9.20897 -7.04504 -7.04503 -7.03553 -7.03553 -7.03046 -7.03045 -7.02930 -7.02929 -7.02113 -7.02112 -7.01968 -7.01968 -0.94224 -0.87662 -0.87650 -0.83275 -0.81398 -0.79271 -0.77386 -0.72145 -0.69290 -0.63981 -0.62774 -0.57331 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S 0.74385 1.22398 0.97512 1.00933 1.10038 0.91230 1.80464 1.78022 1.80210 0.22657 0.22906 0.22754 0.95468 0.63714 0.91309 0.92017 0.51994 0.94947 0.74385 1.22398 0.97512 1.00933 1.10038 0.91230 1.80464 1.78022 1.80210 0.22657 0.22906 0.22754 0.95467 0.63715 0.91309 0.92017 0.51994 0.94947 0.74386 1.22398 0.97514 1.00945 1.09951 0.91597 1.78608 1.79861 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0.91651 0.73991 0.09974 0.13501 0.21070 0.51218 0.23294 0.51218 0.23294 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl N N C C C C C C C C H H 0.070417 0.070416 0.070804 0.070805 0.029219 0.029217 0.233240 0.233238 -0.284960 -0.284958 -0.101346 -0.101337 -0.272262 -0.272262 0.254885 0.254884 0.00000 8.80874554e-01 1.03515738e-04 4.56263850e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2390 0.0003 0.0001 2.2390 -94.4027 -115.2002 -106.7822 0.0024 0.0005 0.0000 11.0590 -9.7385 -1.3205 0.0024 0.0005 0.0000 206.3771 0.0201 -0.0125 37.1925 0.0173 -0.0003 48.0809 0.0077 -0.0037 -0.0002 -2598.2171 -2383.5621 -112.8381 -0.0010 -0.0064 -0.0343 0.0090 -0.0195 0.0114 -882.0099 -520.3709 -428.3369 0.0022 -0.0074 -0.0125 0 -2254.8748851 3.075E-9 4.634E-4 8.2220938,-7.2403341,-0.9817597,0.0017976,0.0003544,-0.0000237 C01 [X(C8H2Cl4N2)] 0.8808746 0.0001035 0.0000456 @ 0.000140817 -0.000182463 -0.000000687 0.000142802 0.000181467 -0.000002202 0.000250491 -0.000508811 -0.000001303 0.000249569 0.000508043 -0.000001420 0.000784951 -0.000106160 -0.000002084 0.000785344 0.000106703 -0.000002281 -0.000494111 -0.001246724 -0.000001255 -0.000494758 0.001245864 0.000002177 0.000745634 0.000165391 0.000003598 0.000748629 -0.000167978 0.000001906 -0.000838637 -0.000671130 -0.000002389 -0.000843983 0.000676223 0.000004552 -0.000561126 0.000528324 -0.000001895 -0.000560651 -0.000528466 0.000003768 -0.000027296 -0.000104477 0.000001245 -0.000027675 0.000104195 -0.000001729 265.9109999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:16ClClClClN2N2C3C3C3C3C3C3C3C3HH/rB:;;;;;s5;s6s7;s1s7;s2s8;s3s9;s4s10s11;s5;s6s13;s13;s14;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000019014 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H2Cl4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.9109999999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:16ClClClClN2N2C3C3C3C3C3C3C3C3HH/rB:;;;;;s5;s6s7;s1s7;s2s8;s3s9;s4s10s11;s5;s6s13;s13;s14;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18936.inp" -scrdir="/scratch/" chk=000019014-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 14 14 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 2 2 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 (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| 0.001246 0.000463 0.004949 0.001587 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.037852e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1258.6534747540 176 392 176 66 66 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.9109999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:16ClClClClN2N2C3C3C3C3C3C3C3C3HH/rB:;;;;;s5;s6s7;s1s7;s2s8;s3s9;s4s10s11;s5;s6s13;s13;s14;/rC:;;;;;;;;;;;;;;;; 0.000000 6.448731 0.000000 3.223430 5.569894 0.000000 5.569906 3.223409 3.199599 0.000000 3.014921 5.253375 5.213235 6.029988 0.000000 5.253366 3.014935 6.029989 5.213230 2.870039 0.000000 2.786078 4.141372 4.114528 4.646247 1.383813 2.468485 0.000000 4.141366 2.786087 4.646248 4.114525 2.468484 1.383813 1.455896 0.000000 1.795167 4.653638 2.775433 4.104764 2.440449 3.762952 1.434085 2.493649 0.000000 4.653640 1.795165 4.104765 2.775430 3.762953 2.440447 2.493650 1.434086 2.858506 0.000000 2.786283 4.126703 1.796962 2.797617 3.714413 4.233307 2.455126 2.849502 1.398327 2.462272 0.000000 4.126717 2.786264 2.797626 1.796959 4.233309 3.714406 2.849503 2.455122 2.462277 1.398319 1.436936 0.000000 4.358865 5.315151 6.410844 6.759353 1.346436 2.435178 2.328736 2.740722 3.649739 4.173877 4.783820 4.994623 0.000000 5.315138 4.358881 6.759355 6.410840 2.435176 1.346437 2.740722 2.328736 4.173877 3.649739 4.994623 4.783815 1.434544 0.000000 4.906773 6.370706 7.296234 7.837489 2.084363 3.419375 3.314433 3.835711 4.521498 5.268963 5.750721 6.062131 1.095086 2.207208 0.000000 6.370692 4.906792 7.837491 7.296231 3.419373 2.084366 3.835711 3.314433 5.268962 4.521499 6.062133 5.750717 2.207207 1.095086 2.560084 0.000000 C8H2Cl4N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.9109999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.2,14.2/rA:16ClClClClN2N2C3C3C3C3C3C3C3C3HH/rB:;;;;;s5;s6s7;s1s7;s2s8;s3s9;s4s10s11;s5;s6s13;s13;s14;/rC:;;;;;;;;;;;;;;;; 0.4796866 0.4506081 0.2323464 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= 5460 NPrTT= 26402 LenC2= 4645 LenP2D= 14886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.79D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 166 166 166 166 166 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2254.77930637151 -2254.77569473501 0.003611636502 -2254.76312602540 0.012568709604 -2254.83838172351 -0.075255698110 -2254.87211978695 -0.033738063441 -2254.87430004161 -0.002180254658 -2254.87474955030 -0.000449508691 -2254.87479401710 -0.000044466795 -2254.87480128627 -0.000007269166 -2254.87480208038 -0.000000794117 -2254.87488464253 -0.000082562147 -2254.87488506043 -0.000000417904 -2254.87488501609 0.000000044345 -2254.87488507293 -0.000000056838 -2254.87488507457 -0.000000001641 -2254.87488507485 -0.000000000286 -2254.87488507492 -0.000000000070 -2254.87488507489 0.000000000032 -2254.87488507487 0.000000000020 -2254.87488507 19 2.247848650578e+03 -7.854321773975e+03 2.092944763568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200106. IVT= 113902 IEndB= 113902 NGot= 939524096 MDV= 818096519 LenX= 818096519 LenY= 818065102 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= 15576 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124091438. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.42D-14 1.96D-09 XBig12= 6.60D+02 1.77D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.42D-14 1.96D-09 XBig12= 1.76D+02 2.84D+00. 48 vectors produced by pass 2 Test12= 1.42D-14 1.96D-09 XBig12= 2.07D+00 2.53D-01. 48 vectors produced by pass 3 Test12= 1.42D-14 1.96D-09 XBig12= 4.42D-03 8.96D-03. 48 vectors produced by pass 4 Test12= 1.42D-14 1.96D-09 XBig12= 3.13D-06 3.16D-04. 22 vectors produced by pass 5 Test12= 1.42D-14 1.96D-09 XBig12= 7.27D-10 4.06D-06. 2 vectors produced by pass 6 Test12= 1.42D-14 1.96D-09 XBig12= 1.02D-13 4.63D-08. 2 vectors produced by pass 7 Test12= 1.42D-14 1.96D-09 XBig12= 6.91D-16 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 266 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.945 -0.001 174.608 0.003 -0.002 48.572 460.655 -0.001 384.223 0.009 -0.004 71.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT692.700S 2017-04-24T23:17:20.000+02:00 -100.73966 -100.73966 -100.73027 -100.73027 -14.05023 -14.05023 -10.01971 -10.01947 -10.00914 -10.00912 -9.99901 -9.99882 -9.98039 -9.98015 -9.21849 -9.21844 -9.20898 -9.20897 -7.04504 -7.04503 -7.03553 -7.03553 -7.03046 -7.03045 -7.02930 -7.02929 -7.02113 -7.02112 -7.01968 -7.01968 -0.94224 -0.87662 -0.87650 -0.83275 -0.81398 -0.79271 -0.77386 -0.72145 -0.69290 -0.63981 -0.62774 -0.57331 -0.52265 -0.52091 -0.50833 -0.45638 -0.44548 -0.43714 -0.43141 -0.42406 -0.39364 -0.39152 -0.38755 -0.36691 -0.32743 -0.32495 -0.31493 -0.30787 -0.30634 -0.29280 -0.28651 -0.28376 -0.26302 -0.25999 -0.23708 -0.22959 -0.13892 -0.09957 -0.09424 -0.06730 -0.03986 -0.01251 -0.00663 0.00378 0.07899 0.10037 0.11190 0.11687 0.15232 0.17303 0.19839 0.20505 0.21511 0.22359 0.24326 0.25664 0.26273 0.28878 0.28994 0.30316 0.30606 0.31640 0.32927 0.33215 0.33754 0.33812 0.37136 0.37736 0.38596 0.39672 0.39705 0.39899 0.41148 0.42006 0.42767 0.47422 0.48053 0.50123 0.51655 0.52994 0.53775 0.53790 0.56980 0.58640 0.59631 0.61096 0.63660 0.64064 0.64339 0.67126 0.69363 0.69990 0.70111 0.72296 0.73346 0.74988 0.75027 0.75682 0.81225 0.81486 0.86041 0.90539 0.94462 0.94726 0.97944 0.97944 0.99117 1.06757 1.07319 1.12219 1.14196 1.20601 1.23656 1.31265 1.38531 1.49770 5.81172 5.81614 5.84526 5.85112 5.85465 5.86527 5.87791 5.88159 5.89383 5.90013 5.91844 5.97937 8.64368 8.81478 8.88819 8.94183 22.18599 22.36568 22.50513 22.52864 22.56647 22.60718 22.63748 22.74010 31.47604 31.51160 217.52724 217.72174 217.80556 217.85824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl N N C C C C C C C C H H 0.070417 0.070417 0.070804 0.070805 0.029219 0.029217 0.233241 0.233237 -0.284961 -0.284957 -0.101346 -0.101337 -0.272262 -0.272261 0.254884 0.254884 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 Cl Cl Cl Cl N N C C C C C C C C 0.070417 0.070417 0.070804 0.070805 0.029219 0.029217 0.233241 0.233237 -0.284961 -0.284957 -0.101346 -0.101337 -0.017378 -0.017377 0.00000 8.80873243e-01 -1.63417668e-05 4.56120000e-05 2.13945396e+02 -5.66988564e-04 1.74608483e+02 3.26180875e-03 -1.51833912e-03 4.85721469e+01 -0.0030 -0.0029 -0.0014 3.9307 8.9734 9.0775 62.6081 68.7246 104.1263 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 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 62.5986 68.7198 104.1257 142.8335 199.1856 200.6714 215.9422 219.4053 300.1319 310.4098 319.8469 326.4361 365.5560 456.7844 460.0895 546.3006 592.0114 621.0925 623.5212 685.3321 704.3627 738.8097 860.0545 868.0435 897.9662 901.5063 947.9599 957.3341 1037.7734 1153.1729 1209.1299 1263.4853 1298.8110 1325.6505 1384.8300 1400.2655 1427.6802 1496.8207 1522.7477 1554.9593 3138.5051 3161.3116 16.5821 19.0078 7.9946 8.4126 22.4313 24.3128 34.8004 10.8044 8.2147 26.5077 8.1788 25.3189 15.7302 11.5636 12.6283 4.2378 10.8475 11.6708 9.4120 11.5532 7.6074 12.5664 12.1633 1.2261 9.2408 11.6736 9.6228 1.5012 2.6342 4.6989 7.0188 8.9120 3.0384 2.6573 6.4325 2.5162 3.5801 9.0513 7.1318 11.1712 1.0890 1.0978 0.0383 0.0529 0.0511 0.1011 0.5243 0.5768 0.9561 0.3064 0.4360 1.5048 0.4930 1.5896 1.2385 1.4216 1.5750 0.7452 2.2399 2.6525 2.1559 3.1971 2.2237 4.0413 5.3009 0.5443 4.3902 5.5898 5.0948 0.8106 1.6715 3.6816 6.0458 8.3824 3.0198 2.7514 7.2682 2.9068 4.2994 11.9481 9.7433 15.9143 6.3200 6.4642 0.2667 0.0000 0.0000 2.2454 0.4194 0.0948 0.0001 1.9554 2.6881 0.0140 0.0000 1.0800 4.0326 0.1850 8.0032 0.0000 3.9966 20.6954 0.9313 45.2676 0.0000 30.9636 0.0000 28.8014 26.8312 0.6500 36.2470 0.0000 25.0014 25.5486 71.4018 9.3666 10.4448 128.6524 54.4409 24.7267 45.8632 0.9277 1.7244 25.7251 1.1833 32.0572 17 17 17 17 7 7 6 6 6 6 6 6 6 6 1 1 0.00 0.00 0.38 0.00 0.00 0.38 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 -0.03 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 -0.31 0.00 0.00 -0.31 0.00 0.00 -0.43 0.00 0.00 -0.43 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.44 0.00 0.00 -0.44 0.00 0.00 -0.30 0.00 0.00 0.30 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.38 0.00 0.00 0.38 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.35 0.00 0.00 -0.35 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.25 0.00 0.00 -0.25 0.00 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