Gaussian 09 GINC-KIMIK2026 CBGUSER 000137560 EM64L-G09RevD.01 11-Jul-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 180.96700639999995 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1305.inp" -scrdir="/scratch/" chk=000137560.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 000137560 1 2 3 4 5 6 7 8 9 10 11 12 35 35 19 19 12 12 12 12 12 12 1 1 34.9688527 34.9688527 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 6 7 8 8 9 9 6 7 5 10 6 7 8 9 10 11 10 12 1.7216 1.7216 1.3421 1.3393 1.395 1.395 1.3949 1.3949 1.3948 1.0868 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 1 1 5 2 2 5 6 6 10 7 7 10 4 4 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 5 8 8 5 9 9 10 11 11 10 12 12 8 9 9 120.003 120.0063 119.9906 120.2701 119.7272 120.0027 120.296 119.7056 119.9985 120.0052 120.8445 119.1503 120.0094 120.8479 119.1427 120.0048 120.0015 119.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 7 3 3 6 6 1 1 5 5 2 2 5 5 6 6 11 11 7 7 12 12 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 1 8 1 8 2 9 2 9 10 11 10 11 10 12 10 12 4 9 4 9 4 8 4 8 -0.0883 179.9954 179.9163 0.0 -0.0077 -179.9954 179.9878 0.0 -179.9215 0.0471 -0.0047 179.9638 -179.9831 0.0349 0.0047 -179.9772 179.9016 0.0095 -0.0675 -179.9596 -179.9016 -0.0095 0.0807 179.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 12 12 12 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= 2628 NPrTT= 13094 LenC2= 2375 LenP2D= 8278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.02D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02159 0.15632 0.16000 0.17546 0.23499 0.24760 0.25000 0.25000 0.25000 0.25102 0.30137 0.33412 0.35175 0.35230 0.42588 0.42600 0.45818 0.46462 0.46481 0.47076 0.51197 0.56969 RFO step: Lambda=-2.40007236D-06. 1 2 0.00043023 0.00000018 0.00000016 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.40581 3.40581 2.63093 2.64776 2.66638 2.66638 2.66080 2.66080 2.65661 2.06415 2.65661 2.06414 2.09419 2.09419 2.09481 2.08302 2.09471 2.10545 2.08301 2.09472 2.10546 2.05320 2.12086 2.10912 2.05320 2.12086 2.10913 2.06446 2.06447 2.15425 0.00005 -3.14150 3.14157 0.00003 0.00002 3.14156 -3.14151 0.00003 3.14155 -0.00006 -0.00010 3.14148 3.14152 0.00000 -0.00002 -3.14154 3.14143 0.00011 -0.00014 -3.14146 -3.14137 -0.00005 0.00014 3.14146 -0.00023 -0.00023 -0.00084 0.00069 -0.00012 -0.00011 -0.00010 -0.00010 -0.00010 -0.00006 -0.00009 -0.00006 0.00005 0.00005 -0.00010 0.00006 -0.00017 0.00011 0.00006 -0.00017 0.00011 -0.00011 0.00012 -0.00001 -0.00011 0.00012 -0.00001 -0.00005 -0.00006 0.00011 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 -0.00001 0.00000 0.00000 0.00000 0.00060 0.00060 0.00012 0.00122 -0.00048 -0.00048 -0.00004 -0.00004 -0.00027 -0.00034 -0.00027 -0.00034 0.00018 0.00018 -0.00036 -0.00019 -0.00029 0.00048 -0.00019 -0.00029 0.00048 -0.00060 0.00055 0.00005 -0.00060 0.00055 0.00006 -0.00030 -0.00030 0.00060 -0.00007 0.00002 -0.00008 0.00002 0.00000 0.00000 0.00001 0.00000 0.00006 0.00002 -0.00003 -0.00008 -0.00001 0.00003 0.00000 0.00003 -0.00013 0.00004 -0.00009 0.00008 0.00015 -0.00002 0.00012 -0.00006 -0.00099 -0.00099 -0.00165 0.00060 0.00012 0.00012 -0.00017 -0.00017 0.00001 0.00009 0.00002 0.00009 0.00009 0.00009 -0.00019 0.00038 -0.00054 0.00015 0.00039 -0.00054 0.00015 -0.00016 0.00035 -0.00019 -0.00016 0.00035 -0.00019 -0.00010 -0.00010 0.00020 0.00002 -0.00016 0.00015 -0.00003 -0.00001 0.00006 -0.00014 -0.00007 -0.00002 0.00003 0.00016 0.00021 0.00009 -0.00004 0.00002 -0.00011 0.00038 -0.00021 0.00033 -0.00026 -0.00047 0.00012 -0.00033 0.00025 -0.00039 -0.00039 -0.00152 0.00182 -0.00036 -0.00036 -0.00021 -0.00021 -0.00026 -0.00026 -0.00025 -0.00025 0.00027 0.00027 -0.00055 0.00020 -0.00083 0.00063 0.00020 -0.00084 0.00063 -0.00076 0.00090 -0.00014 -0.00076 0.00090 -0.00014 -0.00040 -0.00040 0.00080 -0.00005 -0.00014 0.00007 -0.00001 -0.00001 0.00006 -0.00013 -0.00006 0.00004 0.00005 0.00012 0.00014 0.00009 -0.00001 0.00002 -0.00008 0.00024 -0.00017 0.00023 -0.00018 -0.00032 0.00010 -0.00022 0.00020 3.40542 3.40542 2.62941 2.64958 2.66603 2.66603 2.66059 2.66059 2.65636 2.06389 2.65636 2.06389 2.09446 2.09446 2.09426 2.08322 2.09388 2.10609 2.08321 2.09389 2.10609 2.05244 2.12176 2.10898 2.05244 2.12176 2.10899 2.06407 2.06407 2.15505 -0.00001 3.14155 -3.14154 0.00002 0.00001 -3.14157 3.14155 -0.00003 3.14159 -0.00001 0.00003 -3.14157 -3.14158 -0.00001 0.00000 3.14157 -3.14151 -0.00006 0.00009 3.14154 3.14149 0.00004 -0.00007 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000840 0.000168 0.001598 0.000430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.985009e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 6 7 8 8 9 9 6 7 5 10 6 7 8 9 10 11 10 12 1.8023 1.8023 1.3922 1.4011 1.411 1.411 1.408 1.408 1.4058 1.0923 1.4058 1.0923 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 6 1 1 5 2 2 5 6 6 10 7 7 10 4 4 8 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 5 8 8 5 9 9 10 11 11 10 12 12 8 9 9 119.9882 119.9882 120.0236 119.3484 120.018 120.6336 119.3474 120.0187 120.6338 117.64 121.5164 120.8436 117.6397 121.5162 120.8441 118.2851 118.2856 123.4293 -DE/DX = 0.0001|-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 = -0.0001|-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|-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 3 3 7 7 3 3 6 6 1 1 5 5 2 2 5 5 6 6 11 11 7 7 12 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 1 8 1 8 2 9 2 9 10 11 10 11 10 12 10 12 4 9 4 9 4 8 4 0.0026 180.0056 -180.0013 0.0017 0.001 -180.0021 180.0049 0.0018 179.9974 -0.0035 -0.0056 -180.0065 -180.0043 0.0001 -0.0011 180.0032 -180.0091 0.0065 -0.0083 180.0074 180.0125 -0.0031 0.0082 -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 0 180.96700639999995 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; 0.000000 5.406600 0.000000 2.951860 2.952503 0.000000 5.066607 5.066321 5.471400 0.000000 2.707627 2.707934 1.342100 4.129300 0.000000 1.721591 4.003475 2.370610 3.638098 1.395032 0.000000 4.003218 1.721603 2.370597 3.638152 1.394972 2.416100 0.000000 2.700228 4.511416 3.640854 2.368052 2.416185 1.394900 2.789827 0.000000 4.511285 2.699949 3.640800 2.368065 2.416081 2.789708 1.394900 2.415900 0.000000 3.998171 3.998074 4.132100 1.339301 2.790000 2.416045 2.416149 1.394836 1.394895 0.000000 2.861531 5.598133 4.529832 2.602524 3.406724 2.163687 3.876583 1.086841 3.395053 2.145612 0.000000 5.598088 2.861139 4.529916 2.602423 3.406733 3.876546 2.163793 3.395070 1.086926 2.145653 4.282100 0.000000 1.0890562 0.8560266 0.4792913 -10.02143 -9.99721 -9.99719 -9.94628 -9.94626 -9.21579 -9.21576 -7.04170 -7.04170 -7.02751 -7.02751 -7.02669 -7.02669 -1.16614 -1.16418 -0.87080 -0.84690 -0.79310 -0.71360 -0.70444 -0.60127 -0.59276 -0.52402 -0.51336 -0.50788 -0.45230 -0.44218 -0.43148 -0.42994 -0.42350 -0.40773 -0.36638 -0.35750 -0.35343 -0.34127 -0.30149 -0.29734 -0.29387 -0.24679 -0.23984 -0.07751 -0.06136 -0.04046 0.01981 0.05215 0.07180 0.09572 0.13694 0.14179 0.17193 0.17347 0.23280 0.23433 0.25910 0.29403 0.30275 0.30594 0.33299 0.33762 0.34969 0.36202 0.36828 0.37049 0.37622 0.37801 0.39354 0.46269 0.47167 0.47385 0.48843 0.52057 0.56458 0.59006 0.62266 0.64242 0.64736 0.68118 0.70379 0.72740 0.77242 0.84596 0.84735 0.87067 0.90636 0.91607 0.94778 0.95502 0.96283 0.99876 1.04806 1.06627 1.13199 1.17061 1.22523 1.34445 1.87312 1.96956 5.84266 5.85156 5.86998 5.87654 5.88117 5.89164 8.76489 8.87593 22.18084 22.45431 22.50632 22.59158 22.61369 22.73959 52.94849 52.98453 217.66838 217.80036 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 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 -100.73517 -100.73517 -24.31226 -24.31049 -10.02482 -10.02143 -9.99721 -9.99719 -9.94628 -9.94626 -9.21579 -9.21576 -7.04170 -7.04170 -7.02751 -7.02751 -7.02669 -7.02669 -1.16614 -1.16418 -0.87080 -0.84690 -0.79310 -0.71360 -0.70444 -0.60127 -0.59276 -0.52402 -0.51336 -0.50788 -0.45230 -0.44218 -0.43148 -0.42994 -0.42350 -0.40773 -0.36638 -0.35750 -0.35343 -0.34127 -0.30149 -0.29734 -0.29387 -0.24679 -0.23984 -0.07751 -0.06136 -0.04046 0.01981 0.05215 0.07180 0.09572 0.13694 0.14179 0.17193 0.17347 0.23280 0.23433 0.25910 0.29403 0.30275 0.30594 0.33299 0.33762 0.34969 0.36202 0.36828 0.37049 0.37622 0.37801 0.39354 0.46269 0.47167 0.47385 0.48843 0.52057 0.56458 0.59006 0.62266 0.64242 0.64736 0.68118 0.70379 0.72740 0.77242 0.84596 0.84735 0.87067 0.90636 0.91607 0.94778 0.95502 0.96283 0.99876 1.04806 1.06627 1.13199 1.17061 1.22523 1.34445 1.87312 1.96956 5.84266 5.85156 5.86998 5.87654 5.88117 5.89164 8.76489 8.87593 22.18084 22.45431 22.50632 22.59158 22.61369 22.73959 52.94849 52.98453 217.66838 217.80036 0.33901 0.20695 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08349 -0.08173 0.00143 -0.00069 0.00000 0.00000 -0.00004 -0.00002 0.00046 -0.00001 0.01378 -0.02004 0.01752 -0.00818 0.01211 0.00987 0.00485 0.00554 -0.00151 -0.00493 0.00001 -0.00661 -0.00001 0.00674 0.00294 0.00115 0.00000 0.00049 0.00000 -0.00081 0.00011 0.00000 -0.00018 0.00000 0.00000 -0.00001 0.00001 -0.00770 -0.00859 0.00132 -0.00001 -0.00339 0.00157 -0.00074 0.00705 -0.00331 0.00266 0.00001 -0.00224 0.00448 0.00002 0.00000 -0.00365 -0.00022 0.00261 -0.00410 -0.00116 0.00002 0.00048 0.00000 -0.00773 -0.00806 -0.00057 -0.00005 -0.00901 -0.00313 0.00241 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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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 0.74383 1.22402 0.97460 1.00974 1.09354 0.92230 1.79910 1.78682 1.80249 0.22688 0.22807 0.22741 0.88521 0.72735 0.91948 0.83286 0.59424 0.95104 0.74383 1.22402 0.97460 1.00974 1.09355 0.92230 1.79912 1.78680 1.80249 0.22688 0.22807 0.22741 0.88543 0.72712 0.91949 0.83320 0.59391 0.95105 1.13095 0.86132 1.02776 0.90729 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180.96700639999995 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; 0.000000 5.544738 0.000000 3.012395 3.012369 0.000000 5.195844 5.195859 5.572720 0.000000 2.780617 2.780603 1.392230 4.180491 0.000000 1.802276 4.098853 2.427533 3.683866 1.410990 0.000000 4.098862 1.802276 2.427532 3.683867 1.410990 2.444197 0.000000 2.787439 4.636611 3.717594 2.409621 2.449104 1.408036 2.834465 0.000000 4.636618 2.787450 3.717597 2.409624 2.449108 2.834472 1.408037 2.475923 0.000000 4.079916 4.079919 4.171585 1.401135 2.779355 2.407380 2.407375 1.405820 1.405817 0.000000 2.948606 5.728835 4.611318 2.646388 3.446920 2.187152 3.926622 1.092299 3.459176 2.178076 0.000000 5.728841 2.948619 4.611316 2.646402 3.446922 3.926628 2.187151 3.459179 1.092298 2.178078 4.351021 0.000000 1.0448708 0.8155103 0.4580260 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= 116 116 116 116 116 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 2628 NPrTT= 13094 LenC2= 2367 LenP2D= 8198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.89D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1348.83744042886 -1348.86672049515 -0.029280066283 -1348.95005075992 -0.083330264775 -1348.94989769593 0.000153063992 -1348.96315981704 -0.013262121115 -1348.96349907418 -0.000339257134 -1348.96353292228 -0.000033848102 -1348.96353400193 -0.000001079652 -1348.96366477827 -0.000130776338 -1348.96366499319 -0.000000214923 -1348.96366494898 0.000000044214 -1348.96366500749 -0.000000058515 -1348.96366500813 -0.000000000633 -1348.96366500826 -0.000000000138 -1348.96366500828 -0.000000000017 -1348.96366500827 0.000000000012 -1348.96366501 16 1.345201572593e+03 -4.518456225969e+03 1.162565292223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364958. IVT= 63214 IEndB= 63214 NGot= 939524096 MDV= 913103453 LenX= 913103453 LenY= 913088612 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.14676363e-01 -2.17599901e-04 1.52563608e-04 1 2 3 4 5 6 7 8 9 10 11 12 17 17 9 9 6 6 6 6 6 6 1 1 0.020400195 -0.033380123 0.000004556 0.020415401 0.033363468 -0.000015820 0.041077201 0.000012043 -0.000018274 -0.045062199 -0.000009968 0.000021765 -0.022575743 -0.000016251 0.000037540 -0.016706113 0.018064169 -0.000032546 -0.016756751 -0.018017072 0.000049272 -0.012068561 -0.010971097 0.000029347 -0.012157537 0.010947022 0.000010249 0.046007339 0.000055385 -0.000081796 -0.001303965 -0.004955119 -0.000002735 -0.001269267 0.004907543 -0.000001558 0.046007339 0.017639148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1348.97539555986 -1348.97540678066 -0.000011220797 -1348.97540726276 -0.000000482098 -1348.97541220527 -0.000004942512 -1348.97541223355 -0.000000028282 -1348.97541224286 -0.000000009307 -1348.97541224357 -0.000000000705 -1348.97541224358 -0.000000000011 -1348.97541224358 -0.000000000002 -1348.97541224 9 1.344469870362e+03 -4.488059641444e+03 1.147851834275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364958. IVT= 63214 IEndB= 63214 NGot= 939524096 MDV= 913103453 LenX= 913103453 LenY= 913088612 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= 7260 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 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 -100.736503 -100.736502 -24.310365 -24.304548 -10.035612 -10.030336 -10.011227 -10.011205 -9.960289 -9.960271 -9.215232 -9.215204 -7.041694 -7.041693 -7.027030 -7.027029 -7.026361 -7.026360 -1.143437 -1.135265 -0.861134 -0.826866 -0.787624 -0.716686 -0.712173 -0.601518 -0.591269 -0.521931 -0.505596 -0.495741 -0.442123 -0.440972 -0.431356 -0.418534 -0.416067 -0.402942 -0.359918 -0.354081 -0.345895 -0.345172 -0.300865 -0.298777 -0.294338 -0.255435 -0.247807 -0.088196 -0.077020 -0.074031 -0.019059 0.022782 0.056152 0.061208 0.121780 0.126606 0.159268 0.168204 0.218461 0.231825 0.250275 0.291918 0.301929 0.302379 0.314875 0.325038 0.339407 0.354051 0.355050 0.366467 0.368617 0.373455 0.388493 0.460887 0.465104 0.466650 0.490286 0.501600 0.548337 0.583570 0.610136 0.642025 0.644380 0.676889 0.700331 0.720099 0.769655 0.837230 0.841123 0.861847 0.906371 0.908791 0.937599 0.947333 0.950345 0.999568 1.027294 1.054351 1.123895 1.141414 1.225839 1.327633 1.861201 1.947110 5.841997 5.849698 5.868197 5.874896 5.878658 5.890173 8.719813 8.829856 22.169037 22.437761 22.495135 22.572184 22.600769 22.712416 52.943851 52.975126 217.612260 217.740530 137.016851 137.016954 37.167387 37.167723 15.956387 15.957763 15.954966 15.957086 15.953117 15.954920 21.398520 21.398456 20.478571 20.478589 20.498227 20.498246 20.498690 20.498696 3.655154 3.663811 1.901758 2.517696 2.557412 2.203110 2.122122 1.880714 2.210900 1.999702 1.555614 2.816444 1.831462 1.744777 1.701622 2.235863 2.476833 2.314436 2.375270 3.084168 2.732375 1.727404 2.429026 2.259769 2.485408 1.816316 2.084621 1.609194 2.856205 1.944142 2.806426 2.802548 2.057490 2.925764 1.892841 1.530791 1.458265 1.113127 1.755035 1.264902 1.135616 1.505707 1.386340 1.368141 1.690057 2.553448 2.130415 2.061216 2.652515 2.147973 1.450251 1.542119 2.357170 2.050589 2.098810 1.496966 2.664728 2.914046 2.908320 2.444568 2.847062 3.269331 3.032227 3.203844 3.085069 2.911854 2.619310 2.875020 2.971310 3.387888 3.355310 3.052920 2.925733 3.114064 3.280132 3.028826 3.377989 3.313160 3.684189 3.286650 2.902844 3.029840 6.405559 6.447079 16.516121 16.514738 16.553749 16.553311 16.539033 16.534252 34.827042 34.893723 57.406640 57.403552 57.406588 57.394863 57.396459 57.384115 135.437254 135.432357 561.850353 561.991104 1.344469870362D+03 PT208.100S 2017-07-11T22:37:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F F C C C C C C H H 0.051015 0.051003 -0.138861 -0.161270 0.532097 -0.269836 -0.269765 -0.380382 -0.380258 0.392353 0.286967 0.286936 0.00000 -10.03034 -10.01123 -10.01121 -9.96029 -9.96027 -9.21523 -9.21520 -7.04169 -7.04169 -7.02703 -7.02703 -7.02636 -7.02636 -1.14344 -1.13526 -0.86113 -0.82687 -0.78762 -0.71669 -0.71217 -0.60152 -0.59127 -0.52193 -0.50560 -0.49574 -0.44212 -0.44097 -0.43136 -0.41853 -0.41607 -0.40294 -0.35992 -0.35408 -0.34589 -0.34517 -0.30087 -0.29878 -0.29434 -0.25543 -0.24781 -0.08820 -0.07702 -0.07403 -0.01906 0.02278 0.05615 0.06121 0.12178 0.12661 0.15927 0.16820 0.21846 0.23182 0.25027 0.29192 0.30193 0.30238 0.31488 0.32504 0.33941 0.35405 0.35505 0.36647 0.36862 0.37345 0.38849 0.46089 0.46510 0.46665 0.49029 0.50160 0.54834 0.58357 0.61014 0.64203 0.64438 0.67689 0.70033 0.72010 0.76966 0.83723 0.84112 0.86185 0.90637 0.90879 0.93760 0.94733 0.95035 0.99957 1.02729 1.05435 1.12390 1.14141 1.22584 1.32763 1.86120 1.94711 5.84200 5.84970 5.86820 5.87490 5.87866 5.89017 8.71981 8.82986 22.16904 22.43776 22.49513 22.57218 22.60077 22.71242 52.94385 52.97513 217.61226 217.74053 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 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 -100.73650 -100.73650 -24.31036 -24.30455 -10.03561 -10.03034 -10.01123 -10.01121 -9.96029 -9.96027 -9.21523 -9.21520 -7.04169 -7.04169 -7.02703 -7.02703 -7.02636 -7.02636 -1.14344 -1.13526 -0.86113 -0.82687 -0.78762 -0.71669 -0.71217 -0.60152 -0.59127 -0.52193 -0.50560 -0.49574 -0.44212 -0.44097 -0.43136 -0.41853 -0.41607 -0.40294 -0.35992 -0.35408 -0.34589 -0.34517 -0.30087 -0.29878 -0.29434 -0.25543 -0.24781 -0.08820 -0.07702 -0.07403 -0.01906 0.02278 0.05615 0.06121 0.12178 0.12661 0.15927 0.16820 0.21846 0.23182 0.25027 0.29192 0.30193 0.30238 0.31488 0.32504 0.33941 0.35405 0.35505 0.36647 0.36862 0.37345 0.38849 0.46089 0.46510 0.46665 0.49029 0.50160 0.54834 0.58357 0.61014 0.64203 0.64438 0.67689 0.70033 0.72010 0.76966 0.83723 0.84112 0.86185 0.90637 0.90879 0.93760 0.94733 0.95035 0.99957 1.02729 1.05435 1.12390 1.14141 1.22584 1.32763 1.86120 1.94711 5.84200 5.84970 5.86820 5.87490 5.87866 5.89017 8.71981 8.82986 22.16904 22.43776 22.49513 22.57218 22.60077 22.71242 52.94385 52.97513 217.61226 217.74053 0.28760 0.27393 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08264 -0.08260 0.00105 -0.00099 0.00000 0.00000 -0.00004 -0.00004 0.00039 0.00001 0.01107 0.02010 0.01962 -0.00889 -0.01285 0.00926 0.00483 0.00484 -0.00112 -0.00422 0.00555 0.00000 0.00562 0.00399 0.00000 -0.00288 0.00000 0.00063 -0.00099 0.00000 0.00016 0.00000 -0.00025 0.00000 0.00000 0.00000 -0.00695 0.00001 0.00792 0.00091 0.00000 0.00314 -0.00122 0.00105 -0.00314 0.00639 0.00210 0.00000 -0.00148 0.00550 0.00000 0.00000 -0.00092 0.00036 -0.00062 0.00380 -0.00137 0.00524 0.00000 0.00000 -0.00745 -0.00874 0.00015 -0.00001 -0.01013 -0.00394 0.00075 -0.00382 -0.00240 0.00000 0.00374 0.00000 -0.00025 0.00012 0.00302 -0.00561 0.00616 0.00000 -0.00001 -0.00472 0.00765 0.00139 -0.01031 -0.00290 0.00735 0.01180 -0.01559 -0.00929 0.00596 -0.00663 0.00108 0.00084 0.00000 0.00000 -0.00247 0.00269 0.00222 -0.00234 0.07830 0.07826 -0.00067 -0.00009 -0.00041 -0.00022 0.00037 -0.00035 -0.00011 -0.00010 -1.07177 -1.07199 0.48600 0.46291 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.23291 -0.23280 0.00298 -0.00282 0.00000 0.00000 -0.00011 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-3.36564 -0.36806 0.36726 0.00001 0.00001 -0.08501 0.04179 -0.01420 0.03393 -0.32081 0.17445 -0.11507 -0.08568 -0.15938 0.05694 -0.02484 0.09917 -0.05030 0.02118 -0.06487 0.03706 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S 0.74385 1.22399 0.97491 1.00999 1.09577 0.92464 1.79828 1.78611 1.80265 0.22726 0.22850 0.22760 0.87092 0.71320 0.91904 0.84507 0.62412 0.96352 0.74385 1.22399 0.97491 1.00999 1.09577 0.92464 1.79829 1.78610 1.80265 0.22726 0.22850 0.22760 0.87103 0.71308 0.91904 0.84523 0.62395 0.96352 1.13100 0.86128 1.03039 0.91404 1.08040 1.43391 1.39836 0.32480 0.48240 0.49609 1.13099 0.86131 1.02749 0.91672 1.08825 1.42952 1.39723 0.33618 0.49877 0.50420 1.17440 0.81399 0.77160 0.25623 0.69565 0.94014 0.88218 0.04715 -0.26357 0.17139 1.17442 0.81405 0.74301 0.66415 0.90884 0.80649 0.84726 0.05304 -0.06215 0.26496 1.17442 0.81405 0.74301 0.66415 0.90890 0.80644 0.84726 0.05305 -0.06215 0.26496 1.17431 0.81415 0.75000 0.53301 0.89923 0.94065 0.80185 0.07498 0.16004 0.22982 1.17431 0.81415 0.75000 0.53301 0.89926 0.94062 0.80186 0.07503 0.16000 0.22982 1.17450 0.81404 0.78146 0.30527 0.68380 0.96469 0.84441 0.01448 -0.16595 0.19272 0.50302 0.20448 0.50302 0.20447 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F F C C C C C C H H 0.020591 0.020591 -0.152666 -0.190657 0.510850 -0.214081 -0.214084 -0.378046 -0.378052 0.390553 0.292501 0.292501 0.00000 -5.69462716e-01 -1.26462178e-04 2.95207568e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4474 -0.0003 0.0001 1.4474 -76.8761 -66.1384 -69.9513 -0.0025 -0.0001 -0.0001 -5.8875 4.8502 1.0373 -0.0025 -0.0001 -0.0001 -43.3299 -0.0187 -0.0019 -27.1009 0.0026 0.0004 -16.2422 -0.0037 -0.0014 0.0005 -1108.1552 -1387.7241 -70.9614 0.0051 0.0075 0.0560 0.0631 0.0092 0.0715 -378.8031 -180.6224 -258.4332 0.0208 0.0020 0.0174 0 -1348.9754122 5.971E-9 2.945E-4 -4.37723,3.6060287,0.7712013,-0.0018678,-0.0000575,-0.0001069 C01 [X(C6H2Cl2F2)] -0.5694627 -0.0001265 0.0000295 @ -0.000174300 0.000162932 -0.000000450 -0.000174880 -0.000162367 0.000001436 -0.000839995 -0.000000087 0.000002130 -0.000685420 0.000000080 0.000008513 0.000854075 -0.000000402 -0.000002208 0.000066870 0.000165717 -0.000001190 0.000067171 -0.000166249 0.000001309 -0.000008921 -0.000239580 0.000007205 -0.000006927 0.000241097 0.000001940 0.000953279 -0.000001498 -0.000021140 -0.000025182 0.000084116 0.000001591 -0.000025770 -0.000083761 0.000000865 180.96700639999995 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000137560 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H2Cl2F2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.96700639999995 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21276.inp" -scrdir="/scratch/" chk=000137560-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 000137560 1 2 3 4 5 6 7 8 9 10 11 12 35 35 19 19 12 12 12 12 12 12 1 1 34.9688527 34.9688527 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 1 1 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 (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| 0.000954 0.000295 0.001897 0.000653 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.708182e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 646.7625315920 120 272 120 45 45 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 180.96700639999995 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; 0.000000 5.544738 0.000000 3.012395 3.012369 0.000000 5.195844 5.195860 5.572720 0.000000 2.780617 2.780604 1.392230 4.180490 0.000000 1.802277 4.098852 2.427533 3.683865 1.410989 0.000000 4.098861 1.802277 2.427532 3.683867 1.410989 2.444196 0.000000 2.787439 4.636611 3.717594 2.409621 2.449103 1.408035 2.834465 0.000000 4.636618 2.787450 3.717597 2.409624 2.449108 2.834471 1.408038 2.475923 0.000000 4.079916 4.079919 4.171585 1.401135 2.779355 2.407379 2.407376 1.405819 1.405817 0.000000 2.948606 5.728836 4.611318 2.646388 3.446920 2.187152 3.926622 1.092300 3.459176 2.178076 0.000000 5.728841 2.948619 4.611316 2.646403 3.446921 3.926627 2.187151 3.459179 1.092298 2.178078 4.351021 0.000000 C6H2Cl2F2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 180.96700639999995 AuxInfo=1/0/N:8,9,10,6,7,5,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12ClClFFC3C3C3C3C3C3HH/rB:;;;s3;s1s5;s2s5;s6;s7;s4s8s9;s8;s9;/rC:;;;;;;;;;;;; 1.0448708 0.8155104 0.4580260 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= 2628 NPrTT= 13094 LenC2= 2367 LenP2D= 8198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.89D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1348.86306545030 -1348.88529652477 -0.022231074473 -1348.96158997620 -0.076293451428 -1348.95914583141 0.002444144792 -1348.97153106307 -0.012385231659 -1348.97525046373 -0.003719400665 -1348.97529522965 -0.000044765921 -1348.97529615179 -0.000000922138 -1348.97541200432 -0.000115852528 -1348.97541220685 -0.000000202529 -1348.97541209461 0.000000112238 -1348.97541224076 -0.000000146145 -1348.97541224176 -0.000000001006 -1348.97541224203 -0.000000000269 -1348.97541224203 0.000000000003 -1348.97541224202 0.000000000005 -1348.97541224 16 1.344469869779e+03 -4.488059651024e+03 1.147851837411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27365150. IVT= 63406 IEndB= 63406 NGot= 939524096 MDV= 913103261 LenX= 913103261 LenY= 913088420 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= 7260 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27340589. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 8.65D-15 2.56D-09 XBig12= 2.36D+02 1.02D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.65D-15 2.56D-09 XBig12= 5.33D+01 2.32D+00. 36 vectors produced by pass 2 Test12= 8.65D-15 2.56D-09 XBig12= 5.33D-01 1.92D-01. 36 vectors produced by pass 3 Test12= 8.65D-15 2.56D-09 XBig12= 1.43D-03 7.27D-03. 34 vectors produced by pass 4 Test12= 8.65D-15 2.56D-09 XBig12= 5.72D-07 1.49D-04. 14 vectors produced by pass 5 Test12= 8.65D-15 2.56D-09 XBig12= 1.46D-10 1.95D-06. 2 vectors produced by pass 6 Test12= 8.65D-15 2.56D-09 XBig12= 1.88D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 194 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.491 0.000 95.619 -0.008 0.002 30.929 221.132 0.000 202.185 -0.016 0.005 42.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT255S 2017-07-11T22:39:17.000+02:00 -100.73650 -100.73650 -24.31036 -24.30455 -10.03561 -10.03034 -10.01123 -10.01121 -9.96029 -9.96027 -9.21523 -9.21520 -7.04169 -7.04169 -7.02703 -7.02703 -7.02636 -7.02636 -1.14344 -1.13527 -0.86113 -0.82687 -0.78762 -0.71669 -0.71217 -0.60152 -0.59127 -0.52193 -0.50560 -0.49574 -0.44212 -0.44097 -0.43136 -0.41853 -0.41607 -0.40294 -0.35992 -0.35408 -0.34589 -0.34517 -0.30087 -0.29878 -0.29434 -0.25543 -0.24781 -0.08820 -0.07702 -0.07403 -0.01906 0.02278 0.05615 0.06121 0.12178 0.12661 0.15927 0.16820 0.21846 0.23182 0.25027 0.29192 0.30193 0.30238 0.31488 0.32504 0.33941 0.35405 0.35505 0.36647 0.36862 0.37345 0.38849 0.46089 0.46510 0.46665 0.49029 0.50160 0.54834 0.58357 0.61014 0.64203 0.64438 0.67689 0.70033 0.72010 0.76965 0.83723 0.84112 0.86185 0.90637 0.90879 0.93760 0.94733 0.95035 0.99957 1.02729 1.05435 1.12390 1.14141 1.22584 1.32763 1.86120 1.94711 5.84200 5.84970 5.86820 5.87490 5.87866 5.89017 8.71981 8.82986 22.16904 22.43776 22.49513 22.57218 22.60077 22.71242 52.94385 52.97513 217.61226 217.74053 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F F C C C C C C H H 0.020591 0.020591 -0.152666 -0.190657 0.510850 -0.214080 -0.214084 -0.378047 -0.378052 0.390552 0.292501 0.292501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl F F C C C C C C 0.020591 0.020591 -0.152666 -0.190657 0.510850 -0.214080 -0.214084 -0.085546 -0.085551 0.390552 0.00000 -1.42124035e-06 5.69463954e-01 2.98000438e-05 1.15490916e+02 6.08695730e-05 9.56186470e+01 -8.09255333e-03 1.82163152e-03 3.09294228e+01 -6.7582 -1.4823 -0.0029 -0.0021 0.0021 6.5966 100.8893 165.3824 177.5212 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 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 100.8893 165.3781 177.5212 197.4706 216.9895 284.5930 353.2327 360.2283 425.0589 448.5448 498.3829 556.2180 578.0258 700.1038 733.8184 768.1731 840.9124 852.4871 907.9735 1039.8314 1162.3605 1179.3745 1262.1257 1367.4870 1388.0781 1448.5937 1587.1929 1592.9893 3192.7385 3193.5842 21.5386 13.5533 23.5258 5.0452 19.7250 21.1993 8.7626 21.5215 7.7520 16.3213 5.1113 6.5889 3.7702 5.7445 7.4620 11.4333 1.3444 1.5367 10.0029 2.7388 2.1807 1.4036 9.4810 9.5684 4.4980 4.3884 9.7148 7.9522 1.0937 1.0941 0.1292 0.2184 0.4368 0.1159 0.5472 1.0116 0.6442 1.6454 0.8252 1.9347 0.7480 1.2010 0.7422 1.6589 2.3674 3.9750 0.5601 0.6580 4.8587 1.7447 1.7359 1.1502 8.8983 10.5423 5.1062 5.4256 14.4193 11.8895 6.5683 6.5747 0.3788 0.9530 0.0345 0.0000 0.0794 0.8188 1.5044 0.6479 7.8297 0.0292 0.0000 1.9432 3.9143 11.8258 52.7250 79.9884 0.0000 60.1687 37.5153 0.4832 46.8628 2.3388 2.1245 8.5850 18.5773 198.9798 85.5906 58.2817 5.8995 0.6161 17 17 9 9 6 6 6 6 6 6 1 1 0.00 0.00 0.35 0.00 0.00 0.35 0.00 0.00 -0.75 0.00 0.00 -0.11 0.00 0.00 -0.34 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.27 0.00 0.00 0.50 0.00 0.00 -0.23 0.00 0.00 -0.34 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-1348.903823 -1348.902879 -1348.947404 44.923 31.709 93.711 0.000 0.000 0.000 0.889 2.981 41.502 0.889 2.981 31.088 43.146 25.748 21.121 1 0.604 1.948 3.437 2 0.624 1.885 2.487 3 0.628 1.870 2.354 4 0.637 1.843 2.157 5 0.646 1.815 1.984 6 0.683 1.702 1.506 7 0.729 1.569 1.152 8 0.735 1.554 1.121 9 0.787 1.416 0.875 10 0.808 1.364 0.800 11 0.854 1.254 0.662 12 0.912 1.126 0.531 13 0.935 1.079 0.489 0.130936e-12 -12.882942 -29.664069 0.104237e+17 16.018022 36.882859 0.977005e-27 -27.010103 -62.193061 1 0.203384e+01 0.308316 0.709924 2 0.122039e+01 0.086499 0.199172 3 0.113238e+01 0.053992 0.124321 4 0.101072e+01 0.004630 0.010661 5 0.912726e+00 -0.039660 -0.091320 6 0.673920e+00 -0.171392 -0.394644 7 0.521218e+00 -0.282980 -0.651587 8 0.508741e+00 -0.293503 -0.675817 9 0.411492e+00 -0.385639 -0.887966 10 0.382770e+00 -0.417062 -0.960320 11 0.330246e+00 -0.481163 -1.107918 12 0.280456e+00 -0.552136 -1.271340 13 0.264146e+00 -0.578156 -1.331252 0.777787e+02 1.890860 4.353867 1 0.259440e+01 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