Gaussian 09 GINC-KIMIK2133 CBGUSER 000077685 EM64L-G09RevD.01 15-Jun-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 182.93171279999996 0 1 AuxInfo=1/0/N:8,9,7,1,2,5,6,3,4/E:(4,5)(6,7)(8,9)/rA:11ClClFFFFCCCHH/rB:;;;;;s3s4;s1s2s7;s5s6s7;s8;s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29766.inp" -scrdir="/scratch/" chk=000077685.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 000077685 1 2 3 4 5 6 7 8 9 10 11 35 35 19 19 19 19 12 12 12 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 7 7 8 9 8 8 7 7 9 9 8 9 10 11 1.7866 1.7808 1.3583 1.3618 1.355 1.3582 1.5251 1.5133 1.0938 1.0924 estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 8 1 1 1 2 2 7 5 5 5 6 6 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 8 9 8 9 9 2 7 10 7 10 10 6 7 11 7 11 11 106.5139 110.0391 108.7204 108.7723 107.7919 114.6713 108.8893 110.2578 106.6823 112.163 107.9927 110.6709 106.7247 110.0679 109.4324 109.0193 107.6673 113.669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 1 2 10 1 2 10 1 2 10 5 6 11 5 6 11 5 6 11 59.3089 -62.2218 177.1029 -57.0209 -178.5516 60.7731 -177.7694 60.6999 -59.9754 -173.4091 -56.666 63.4392 -58.3248 58.4183 178.5235 62.9624 179.7055 -60.1893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 100 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 11 11 11 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= 2211 NPrTT= 10924 LenC2= 2010 LenP2D= 6860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.79D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00480 0.05032 0.06027 0.06042 0.07388 0.07507 0.08578 0.13472 0.15184 0.16096 0.19055 0.21957 0.22992 0.23708 0.24363 0.25145 0.25989 0.28211 0.30223 0.34170 0.34433 0.34825 0.43974 0.49185 0.53197 0.55837 RFO step: Lambda=-7.11554724D-07. 1 2 3 0.00159459 0.00000137 0.00000000 0.00000117 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 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 3.48269 3.52714 2.68606 2.69005 2.70427 2.66887 2.91211 2.94009 2.07191 2.08200 1.87358 1.94339 1.86737 1.87863 1.90095 1.99616 1.93923 1.93683 1.88101 1.91038 1.86619 1.92887 1.88316 1.88756 1.90373 1.90990 1.90736 1.97012 0.98529 -1.16126 3.07104 -1.06373 3.07290 1.02202 3.10473 0.95818 -1.09270 3.00406 -1.23196 0.89618 -1.25906 0.78811 2.91625 0.84330 2.89047 -1.26457 -0.00010 0.00012 0.00029 -0.00025 -0.00010 -0.00018 0.00025 0.00027 0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00003 -0.00004 0.00003 -0.00005 0.00005 0.00007 0.00000 -0.00010 0.00005 -0.00003 0.00005 -0.00002 0.00006 -0.00010 0.00002 -0.00003 -0.00001 0.00006 0.00000 0.00002 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00006 -0.00002 0.00000 0.00005 -0.00002 -0.00005 -0.00003 -0.00002 -0.00002 -0.00008 -0.00003 -0.00001 -0.00006 -0.00001 0.00019 -0.00005 -0.00002 -0.00007 0.00011 0.00003 0.00002 -0.00006 0.00007 0.00000 0.00001 -0.00006 0.00003 0.00038 0.00039 0.00028 0.00053 0.00054 0.00043 0.00047 0.00048 0.00037 -0.00021 -0.00024 -0.00028 -0.00031 -0.00034 -0.00038 -0.00028 -0.00031 -0.00035 -0.00063 0.00005 0.00040 -0.00068 -0.00047 -0.00058 0.00075 0.00067 0.00005 0.00010 -0.00010 -0.00013 0.00018 0.00020 0.00026 -0.00038 0.00044 0.00000 0.00026 0.00013 -0.00013 -0.00071 0.00038 -0.00001 0.00019 0.00000 0.00041 -0.00092 0.00229 0.00164 0.00214 0.00237 0.00172 0.00222 0.00214 0.00149 0.00200 0.00094 0.00140 0.00129 0.00104 0.00150 0.00139 0.00123 0.00169 0.00158 -0.00069 0.00011 0.00038 -0.00067 -0.00042 -0.00059 0.00071 0.00063 0.00004 0.00008 -0.00018 -0.00016 0.00016 0.00013 0.00025 -0.00020 0.00039 -0.00003 0.00018 0.00024 -0.00010 -0.00069 0.00032 0.00006 0.00019 0.00001 0.00035 -0.00089 0.00266 0.00203 0.00242 0.00289 0.00226 0.00265 0.00261 0.00197 0.00237 0.00073 0.00116 0.00101 0.00073 0.00116 0.00101 0.00095 0.00138 0.00123 3.48200 3.52725 2.68644 2.68937 2.70385 2.66828 2.91282 2.94072 2.07195 2.08209 1.87340 1.94323 1.86753 1.87877 1.90120 1.99596 1.93962 1.93680 1.88119 1.91061 1.86609 1.92818 1.88348 1.88762 1.90392 1.90991 1.90771 1.96923 0.98796 -1.15923 3.07346 -1.06084 3.07516 1.02467 3.10734 0.96015 -1.09033 3.00479 -1.23080 0.89719 -1.25833 0.78927 2.91726 0.84425 2.89184 -1.26334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000094 0.004621 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.834136e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 7 7 8 9 8 8 7 7 9 9 8 9 10 11 1.843 1.8665 1.4214 1.4235 1.431 1.4123 1.541 1.5558 1.0964 1.1017 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 3 4 4 8 1 1 1 2 2 7 5 5 5 6 6 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 8 9 8 9 9 2 7 10 7 10 10 6 7 11 7 11 11 107.3482 111.3482 106.9923 107.6378 108.9166 114.3714 111.1094 110.9722 107.7739 109.4565 106.9251 110.5162 107.8974 108.1493 109.0757 109.4292 109.2835 112.8794 -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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 1 2 10 1 2 10 1 2 10 5 6 11 5 6 11 5 6 56.4531 -66.5353 175.9578 -60.9473 176.0643 58.5573 177.8881 54.8997 -62.6073 172.1197 -70.5862 51.3474 -72.1387 45.1554 167.089 48.3176 165.6117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.93171279999996 AuxInfo=1/0/N:8,9,7,1,2,5,6,3,4/E:(4,5)(6,7)(8,9)/rA:11ClClFFFFCCCHH/rB:;;;;;s3s4;s1s2s7;s5s6s7;s8;s9;/rC:;;;;;;;;;;; 0.000000 2.902299 0.000000 3.010302 3.078065 0.000000 2.964040 3.946856 2.179664 0.000000 4.572412 3.790344 3.515060 2.702011 0.000000 5.053663 4.444024 2.684976 2.685627 2.177093 0.000000 2.721192 2.747031 1.358270 1.361798 2.352269 2.339716 0.000000 1.786643 1.780787 2.364410 2.348850 2.962118 3.721470 1.525091 0.000000 4.124262 3.223640 2.335456 2.324638 1.354971 1.358168 1.513293 2.557861 0.000000 2.347461 2.360307 3.306442 2.634605 2.698639 4.058567 2.167974 1.093831 2.827766 0.000000 4.529989 2.873217 2.684463 3.298992 2.003542 1.984569 2.193330 2.871064 1.092402 3.225926 0.000000 1.6619815 0.8532753 0.7143892 -24.31457 -10.12198 -10.10287 -10.05171 -9.22927 -9.21826 -7.05551 -7.04488 -7.04103 -7.04025 -7.02973 -7.02922 -1.22763 -1.20308 -1.15154 -1.14264 -0.88931 -0.79598 -0.75936 -0.67033 -0.60808 -0.57045 -0.55546 -0.53759 -0.52093 -0.50830 -0.46305 -0.44072 -0.42400 -0.39973 -0.39543 -0.38908 -0.37601 -0.37085 -0.37027 -0.33938 -0.31867 -0.31072 -0.29628 -0.29209 -0.06747 -0.05440 0.00325 0.03284 0.07050 0.09969 0.12034 0.13521 0.14896 0.18599 0.25399 0.26474 0.28045 0.28730 0.30129 0.32005 0.32216 0.37094 0.41091 0.47772 0.56287 0.56596 0.61683 0.67515 0.68476 0.69053 0.72423 0.76022 0.77102 0.79373 0.81614 0.87461 0.88827 0.89442 0.94679 0.96577 0.98329 1.02012 1.04477 1.06554 1.08194 1.11715 1.13867 1.24248 1.76098 1.85619 1.97916 2.06402 5.83935 5.85417 5.85627 5.86386 5.86958 5.88298 8.59293 8.70530 22.24136 22.42287 22.48654 52.88344 52.93335 52.96909 52.99491 217.47379 217.59373 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74893 -100.73814 -24.32501 -24.32413 -24.32401 -24.31457 -10.12198 -10.10287 -10.05171 -9.22927 -9.21826 -7.05551 -7.04488 -7.04103 -7.04025 -7.02973 -7.02922 -1.22763 -1.20308 -1.15154 -1.14264 -0.88931 -0.79598 -0.75936 -0.67033 -0.60808 -0.57045 -0.55546 -0.53759 -0.52093 -0.50830 -0.46305 -0.44072 -0.42400 -0.39973 -0.39543 -0.38908 -0.37601 -0.37085 -0.37027 -0.33938 -0.31867 -0.31072 -0.29628 -0.29209 -0.06747 -0.05440 0.00325 0.03284 0.07050 0.09969 0.12034 0.13521 0.14896 0.18599 0.25399 0.26474 0.28045 0.28730 0.30129 0.32005 0.32216 0.37094 0.41091 0.47772 0.56287 0.56596 0.61683 0.67515 0.68476 0.69053 0.72423 0.76022 0.77102 0.79373 0.81614 0.87461 0.88827 0.89442 0.94679 0.96577 0.98329 1.02012 1.04477 1.06554 1.08194 1.11715 1.13867 1.24248 1.76098 1.85619 1.97916 2.06402 5.83935 5.85417 5.85627 5.86386 5.86958 5.88298 8.59293 8.70530 22.24136 22.42287 22.48654 52.88344 52.93335 52.96909 52.99491 217.47379 217.59373 -0.00001 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.11684 0.00000 -0.00147 0.00000 0.00000 0.00002 0.00003 0.00039 -0.00031 0.00005 -0.00005 0.01632 0.02637 -0.00504 0.01417 0.00700 0.00014 0.00284 -0.00622 -0.00083 0.00199 0.00466 -0.00928 0.00119 0.00025 0.00050 -0.00049 0.00017 -0.00057 -0.00068 -0.00044 0.00002 0.00028 -0.00031 -0.00054 -0.00679 -0.00679 -0.00181 -0.00426 0.00263 0.00018 -0.00028 -0.00069 0.00171 -0.00052 -0.00322 0.00312 -0.00095 -0.00249 -0.00825 0.00186 0.00370 -0.00078 -0.00564 0.01093 -0.00599 -0.01371 0.00081 -0.00014 -0.00183 -0.00056 0.00284 0.00471 0.00152 0.00182 0.00869 0.00140 0.01037 -0.00303 0.00978 -0.01480 0.00467 -0.00503 0.00457 -0.00109 0.00687 -0.00197 -0.00269 0.00702 -0.00170 -0.00059 0.00059 -0.00185 0.00056 0.00050 0.00128 0.00310 0.00176 0.00262 0.06210 0.09173 -0.00082 -0.00024 -0.00021 0.00020 0.00009 -0.00007 0.00022 -0.83793 -1.26289 -0.00001 0.67118 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00039 -0.32927 0.00000 -0.00418 0.00000 0.00000 0.00004 0.00010 0.00116 -0.00094 0.00017 -0.00014 0.04893 0.07927 -0.01520 0.04270 0.02114 0.00042 0.00861 -0.01884 -0.00255 0.00598 0.01417 -0.02814 0.00365 0.00076 0.00151 -0.00146 0.00051 -0.00171 -0.00208 -0.00134 0.00007 0.00086 -0.00094 -0.00165 -0.02092 -0.02082 -0.00560 -0.01314 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0.15042 -0.22336 0.10706 0.04158 -0.02877 0.02671 -0.02432 0.09033 0.05601 -0.29368 -0.23765 -1.21949 -0.21629 -0.24159 -0.52890 0.90078 0.88454 0.18433 0.64704 0.92839 -0.51157 -1.13843 1.65823 -0.47471 1.04541 0.98059 0.16109 -0.37103 -0.24336 -0.32610 -0.06083 -0.61490 0.37333 -0.26419 -0.34754 0.01569 -1.01029 -0.53088 1.34353 -0.08824 -1.01737 0.56645 -1.41755 0.00672 -0.70095 -0.84861 1.90869 3.40125 -0.69352 -0.19787 -0.19427 0.14536 -0.17331 -0.19510 0.07259 -0.05291 0.05993 0.01406 0.03589 -0.04571 0.01038 0.07615 -0.14110 -0.17227 0.01792 -0.01588 0.02399 0.00763 -0.01155 0.00295 0.01596 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 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 H 1S 2S 11 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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 H 1S|2S|11 H 1S|2S 0.74386 1.22399 0.97459 1.01101 1.09523 0.90776 1.78922 1.79452 1.80384 0.22827 0.22765 0.22689 0.75355 0.82265 0.94138 0.65845 0.72675 0.93685 0.74385 1.22400 0.97438 1.01145 1.09261 0.91119 1.80128 1.78971 1.79679 0.22721 0.22818 0.22741 0.90689 0.75999 0.85249 0.92396 0.64518 0.78019 1.13097 0.86127 1.02870 0.90777 1.41984 1.36125 1.15496 0.46971 0.46384 0.32466 1.13098 0.86126 1.02881 0.90990 1.41576 1.20558 1.31236 0.46825 0.36553 0.43039 1.13096 0.86132 1.02639 0.90679 1.38266 1.40141 1.15512 0.49095 0.47082 0.32467 1.13097 0.86130 1.02775 0.90763 1.21686 1.33860 1.38036 0.37796 0.42709 0.47284 1.17453 0.81388 0.80329 0.25152 0.95924 0.79026 0.69985 0.01213 0.06895 0.02149 1.17437 0.81397 0.72252 0.89823 0.83038 0.81306 0.96368 0.12911 0.11783 0.29799 1.17449 0.81399 0.80033 0.41017 0.80039 0.93075 0.75831 0.05758 0.10540 0.08156 0.50378 0.12284 0.51563 0.26098 0.5932 -2.2809 0.3695 2.3856 -68.2198 -63.9927 -63.9686 1.5478 2.5336 1.2066 -2.8261 1.4010 1.4251 1.5478 2.5336 1.2066 -87.8257 23.4969 3.2714 -32.0948 9.6060 -0.3427 -28.6289 5.2856 -3.3662 -3.2883 -1132.6030 -457.5563 -227.4061 33.9363 -13.6791 22.3336 -22.5948 -7.7561 -29.3479 -254.4494 -227.3622 -113.3088 -3.7818 -2.1193 1.7640 0 0 0 0 0 0 0 0 0 0 0 182.93171279999996 AuxInfo=1/0/N:8,9,7,1,2,5,6,3,4/E:(4,5)(6,7)(8,9)/rA:11ClClFFFFCCCHH/rB:;;;;;s3s4;s1s2s7;s5s6s7;s8;s9;/rC:;;;;;;;;;;; 0.000000 3.059081 0.000000 3.095813 3.190259 0.000000 3.075980 4.053437 2.292035 0.000000 4.620898 3.481257 3.633302 2.933602 0.000000 5.204751 4.543834 2.894257 2.691369 2.298843 0.000000 2.793608 2.788303 1.421403 1.423511 2.419817 2.424262 0.000000 1.842961 1.866480 2.447430 2.393845 2.870049 3.801295 1.541024 0.000000 4.233770 3.178674 2.394483 2.425486 1.431037 1.412307 1.555827 2.602703 0.000000 2.415007 2.424329 3.389118 2.644816 2.588068 4.066678 2.182012 1.096409 2.883538 0.000000 4.655776 2.894347 2.629157 3.389661 2.071778 2.058198 2.228750 3.001083 1.101748 3.427198 0.000000 1.5154582 0.8448320 0.6799075 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= 108 108 108 108 109 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 2211 NPrTT= 10924 LenC2= 1997 LenP2D= 6799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 109 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1434.22818656550 -1434.23136534533 -0.003178779838 -1434.29918402774 -0.067818682405 -1434.30664325075 -0.007459223008 -1434.30819169514 -0.001548444391 -1434.30846983538 -0.000278140240 -1434.30847274505 -0.000002909675 -1434.30845892532 0.000013819733 -1434.30845905361 -0.000000128294 -1434.30845906374 -0.000000010124 -1434.30845915473 -0.000000090990 -1434.30845915590 -0.000000001174 -1434.30845915591 -0.000000000014 -1434.30845915591 0.000000000001 -1434.30845916 14 1.430592333371e+03 -4.808584240125e+03 1.242281155251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626873. IVT= 56412 IEndB= 56412 NGot= 4160749568 MDV= 4142054592 LenX= 4142054592 LenY= 4142042051 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33364961e-01 -8.97384843e-01 1.45367243e-01 1 2 3 4 5 6 7 8 9 10 11 17 17 9 9 9 9 6 6 6 1 1 0.022115251 0.022856634 0.003753689 0.001809298 -0.029704614 -0.019475110 0.007055613 0.013638917 -0.049179141 -0.008061140 0.037475003 0.033351550 -0.006188452 -0.018860165 0.053538544 -0.037127840 0.029687087 -0.020876195 0.011520511 -0.026823780 0.009689920 -0.006961476 0.001153669 0.022100368 0.013854486 -0.021608670 -0.029994231 -0.003645591 -0.000827066 0.002116305 0.005629339 -0.006987014 -0.005025699 0.053538544 0.022461880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1434.32794217502 -1434.32798446335 -0.000042288334 -1434.32798145834 0.000003005012 -1434.32798619113 -0.000004732787 -1434.32798621687 -0.000000025736 -1434.32798622459 -0.000000007726 -1434.32798622557 -0.000000000977 -1434.32798622562 -0.000000000049 -1434.32798622562 -0.000000000001 -1434.32798623 9 1.429646952069e+03 -4.767992341139e+03 1.222740998965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626873. IVT= 56412 IEndB= 56412 NGot= 4160749568 MDV= 4142054592 LenX= 4142054592 LenY= 4142042051 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= 6105 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 O O O O O O O O O O O O O O O O O O O O O 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 -100.748719 -100.743799 -24.325453 -24.324245 -24.321803 -24.319504 -10.131807 -10.113302 -10.063943 -9.227326 -9.222322 -7.053874 -7.049264 -7.039369 -7.038512 -7.034058 -7.033358 -1.190481 -1.170192 -1.131417 -1.125791 -0.866573 -0.788930 -0.755688 -0.673071 -0.600948 -0.553048 -0.539294 -0.526374 -0.506674 -0.494810 -0.451831 -0.433100 -0.413717 -0.389866 -0.388857 -0.382818 -0.374395 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3.091917 3.192898 3.212480 3.374252 3.395796 3.160259 2.830263 2.459686 2.471059 2.435317 2.545985 2.951293 2.836385 3.080204 2.919093 2.777326 3.354742 1.899610 2.268694 2.147535 2.478742 1.995196 2.018093 1.831725 1.819053 2.054257 1.803611 1.861254 1.726650 1.921383 2.807186 3.116411 3.304311 3.143324 3.213893 3.168527 3.118506 3.211177 3.235022 3.296097 3.351981 3.123209 3.298541 3.161971 3.579549 3.460421 3.234128 3.526116 3.506541 3.144432 3.252886 3.498600 3.395321 3.084118 3.357501 6.236020 6.426838 6.279874 6.490056 16.524019 16.546950 16.517321 16.523088 16.528854 16.564799 34.765492 34.779088 57.411310 57.384215 57.382843 135.446361 135.436837 135.438986 135.434594 561.694864 561.791977 1.429646952069D+03 PT305.500S 2017-06-15T10:43:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F F F C C C H H 0.133539 0.103228 -0.122975 -0.128822 -0.151097 -0.141366 0.404856 -0.761141 0.067011 0.373371 0.223396 0.00000 -24.31950 -10.13181 -10.11330 -10.06394 -9.22733 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-2.79410 1.22179 0.44386 -0.24257 0.05626 -0.29524 0.19767 -0.04609 0.02171 0.07240 0.02392 0.03821 -0.01911 0.04493 0.00887 -0.15617 -0.16487 0.03943 -0.01568 -0.02575 -0.01377 -0.01597 0.01024 0.00230 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 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 H 1S 2S 11 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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 H 1S|2S|11 H 1S|2S 0.74387 1.22397 0.97485 1.01103 1.09846 0.91278 1.78825 1.79439 1.80387 0.22852 0.22784 0.22700 0.73835 0.81852 0.94043 0.66389 0.75530 0.94631 0.74387 1.22398 0.97467 1.01152 1.09439 0.91758 1.80188 1.78670 1.79804 0.22738 0.22883 0.22760 0.91172 0.71639 0.86468 0.94771 0.63600 0.83516 1.13104 0.86124 1.03097 0.91927 1.41482 1.36830 1.12218 0.48045 0.47749 0.34446 1.13104 0.86123 1.03145 0.92087 1.41239 1.18627 1.30404 0.47817 0.37920 0.44580 1.13103 0.86129 1.02822 0.92164 1.39747 1.35706 1.15113 0.50659 0.46590 0.36076 1.13104 0.86127 1.03052 0.91993 1.18823 1.31707 1.40056 0.38156 0.43554 0.49062 1.17475 0.81385 0.80007 0.32660 0.93009 0.75812 0.67933 0.00640 0.07248 0.02531 1.17455 0.81397 0.72633 0.89274 0.79907 0.76718 0.95710 0.11563 0.12024 0.27208 1.17471 0.81397 0.79813 0.46950 0.76258 0.86117 0.77938 0.05818 0.08839 0.09843 0.49988 0.13130 0.50676 0.24790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F F F C C C H H 0.102367 0.051916 -0.150220 -0.150481 -0.181090 -0.156339 0.413004 -0.638888 0.095565 0.368819 0.245347 0.00000 2.22426965e-01 -7.64276340e-01 6.18418720e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5654 -1.9426 0.1572 2.0293 -68.1000 -65.2015 -63.3576 1.8397 3.3226 1.9426 -2.5470 0.3516 2.1954 1.8397 3.3226 1.9426 -87.3827 29.1150 0.1073 -31.5188 12.1869 -2.3285 -30.1417 6.8360 -6.0577 -3.6852 -1146.1032 -520.4263 -219.6445 33.0150 -21.2845 15.5855 -10.9053 -15.3845 -19.9493 -268.7913 -227.3132 -123.5112 -0.5073 -4.2097 1.1344 0 -1434.3279862 5.732E-9 1.695E-4 -1.8936184,0.2613717,1.6322467,1.3677927,2.4702554,1.4442792 C01 [X(C3H2Cl2F4)] 0.222427 -0.7642763 0.0618419 @ -0.000104857 -0.000033718 0.000013704 0.000022334 -0.000115179 -0.000046097 0.000062512 0.000115702 -0.000260323 0.000085278 -0.000181585 -0.000161294 0.000047932 0.000048852 -0.000081290 0.000161302 -0.000076677 0.000013479 -0.000132500 0.000368850 0.000355285 0.000359769 0.000005816 0.000051792 -0.000515484 -0.000128155 0.000142283 -0.000062771 -0.000004970 -0.000006183 0.000076486 0.000001064 -0.000021357 182.93171279999996 AuxInfo=1/0/N:8,9,7,1,2,5,6,3,4/E:(4,5)(6,7)(8,9)/rA:11ClClFFFFCCCHH/rB:;;;;;s3s4;s1s2s7;s5s6s7;s8;s9;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000077685 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H2Cl2F4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.93171279999996 0 1 AuxInfo=1/0/N:8,9,7,1,2,5,6,3,4/E:(4,5)(6,7)(8,9)/rA:11ClClFFFFCCCHH/rB:;;;;;s3s4;s1s2s7;s5s6s7;s8;s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10447.inp" -scrdir="/scratch/" chk=000077685-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 000077685 1 2 3 4 5 6 7 8 9 10 11 35 35 19 19 19 19 12 12 12 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 1 1 1 1 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 (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| 0.000524 0.000179 0.019496 0.007193 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.426842e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 681.2764076149 110 248 110 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 182.93171279999996 AuxInfo=1/0/N:8,9,7,1,2,5,6,3,4/E:(4,5)(6,7)(8,9)/rA:11ClClFFFFCCCHH/rB:;;;;;s3s4;s1s2s7;s5s6s7;s8;s9;/rC:;;;;;;;;;;; 0.000000 3.059080 0.000000 3.095813 3.190259 0.000000 3.075980 4.053436 2.292035 0.000000 4.620898 3.481258 3.633303 2.933602 0.000000 5.204752 4.543834 2.894258 2.691369 2.298843 0.000000 2.793608 2.788303 1.421403 1.423511 2.419817 2.424263 0.000000 1.842960 1.866480 2.447430 2.393845 2.870050 3.801296 1.541024 0.000000 4.233770 3.178675 2.394484 2.425486 1.431037 1.412307 1.555827 2.602704 0.000000 2.415007 2.424329 3.389118 2.644816 2.588068 4.066678 2.182011 1.096408 2.883538 0.000000 4.655776 2.894347 2.629158 3.389660 2.071778 2.058198 2.228750 3.001084 1.101748 3.427198 0.000000 C3H2Cl2F4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 182.93171279999996 AuxInfo=1/0/N:8,9,7,1,2,5,6,3,4/E:(4,5)(6,7)(8,9)/rA:11ClClFFFFCCCHH/rB:;;;;;s3s4;s1s2s7;s5s6s7;s8;s9;/rC:;;;;;;;;;;; 1.5154585 0.8448319 0.6799074 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= 2211 NPrTT= 10924 LenC2= 1997 LenP2D= 6799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1434.23148188549 -1434.21247882201 0.019003063476 -1434.32104879876 -0.108569976748 -1434.32511480032 -0.004066001557 -1434.32746137184 -0.002346571519 -1434.32789294607 -0.000431574232 -1434.32789690968 -0.000003963612 -1434.32789838721 -0.000001477523 -1434.32797540793 -0.000077020723 -1434.32797557543 -0.000000167502 -1434.32797555700 0.000000018428 -1434.32797559516 -0.000000038161 -1434.32797559647 -0.000000001312 -1434.32797559657 -0.000000000093 -1434.32797559659 -0.000000000019 -1434.32797559658 0.000000000005 -1434.32797560 16 1.429646906910e+03 -4.767992155111e+03 1.222740864990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19626829. IVT= 56368 IEndB= 56368 NGot= 939524096 MDV= 920829164 LenX= 920829164 LenY= 920816623 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= 6105 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19591697. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 8.13D-15 2.78D-09 XBig12= 7.66D+01 3.35D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 8.13D-15 2.78D-09 XBig12= 1.64D+01 8.02D-01. 33 vectors produced by pass 2 Test12= 8.13D-15 2.78D-09 XBig12= 1.44D-01 5.88D-02. 33 vectors produced by pass 3 Test12= 8.13D-15 2.78D-09 XBig12= 4.17D-04 3.55D-03. 33 vectors produced by pass 4 Test12= 8.13D-15 2.78D-09 XBig12= 1.83D-07 4.51D-05. 4 vectors produced by pass 5 Test12= 8.13D-15 2.78D-09 XBig12= 2.63D-11 6.71D-07. 3 vectors produced by pass 6 Test12= 8.13D-15 2.78D-09 XBig12= 7.54D-15 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 172 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.718 -4.583 59.138 -0.055 4.446 39.995 82.845 -9.706 108.234 2.260 11.510 69.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT205.900S 2017-06-15T10:45:59.000+02:00 -100.74872 -100.74380 -24.32545 -24.32425 -24.32180 -24.31951 -10.13181 -10.11331 -10.06394 -9.22733 -9.22232 -7.05387 -7.04926 -7.03937 -7.03851 -7.03406 -7.03336 -1.19048 -1.17019 -1.13142 -1.12579 -0.86657 -0.78893 -0.75569 -0.67307 -0.60095 -0.55305 -0.53930 -0.52638 -0.50668 -0.49481 -0.45183 -0.43310 -0.41372 -0.38987 -0.38886 -0.38282 -0.37440 -0.37110 -0.36889 -0.34015 -0.31922 -0.31071 -0.29942 -0.29713 -0.10126 -0.08182 -0.03133 -0.00704 0.03897 0.05743 0.09568 0.11458 0.11771 0.14984 0.24550 0.26197 0.27331 0.27810 0.29150 0.30590 0.32000 0.36065 0.39546 0.47787 0.55881 0.56674 0.62809 0.67256 0.68227 0.69665 0.71728 0.77008 0.77421 0.79753 0.82695 0.85800 0.88570 0.89571 0.92277 0.97190 0.97559 0.99386 1.01898 1.06268 1.07167 1.11453 1.13749 1.19770 1.71112 1.82481 1.95609 2.01721 5.83324 5.84712 5.85276 5.86473 5.87924 5.88026 8.58369 8.67326 22.23421 22.40093 22.46889 52.85752 52.90960 52.95251 52.97274 217.45950 217.55091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F F F F C C C H H 0.102362 0.051859 -0.150229 -0.150463 -0.181096 -0.156335 0.412941 -0.638784 0.095576 0.368809 0.245359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl F F F F C C C 0.102362 0.051859 -0.150229 -0.150463 -0.181096 -0.156335 0.412941 -0.269975 0.340936 0.00000 2.24508884e-01 7.54683625e-01 -1.31580072e-01 5.57184083e+01 -4.58337656e+00 5.91379905e+01 -5.50105540e-02 4.44621961e+00 3.99950027e+01 -5.3969 -2.7417 -0.0022 -0.0021 0.0020 6.4370 56.4239 67.8082 123.5852 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 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 56.3909 67.7940 123.5823 186.2999 200.1074 237.4970 254.9131 308.5716 333.7586 389.3269 484.5293 517.5329 679.7641 690.9714 724.3473 798.6611 973.0111 983.7465 1025.7247 1136.0465 1144.2075 1190.4294 1253.4953 1295.7886 1325.4235 3107.1651 3148.1936 16.6239 13.8662 17.1473 16.3680 23.1972 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0.358390e+01 0.554356 1.276451 3 0.222622e+01 0.347569 0.800306 4 0.168625e+01 0.226921 0.522506 5 0.161482e+01 0.208123 0.479221 6 0.146602e+01 0.166139 0.382549 7 0.141294e+01 0.150123 0.345672 8 0.129129e+01 0.111025 0.255645 9 0.124963e+01 0.096783 0.222851 10 0.118033e+01 0.072003 0.165793 11 0.110681e+01 0.044073 0.101482 12 0.108967e+01 0.037297 0.085879 0.100000e+01 0.000000 0.000000 0.980605e+08 7.991494 18.401095 0.930222e+06 5.968587 13.743179 000077685 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5706 1.9182 -0.3344 2.0290 -68.3457 -65.2711 -63.9538 -3.0355 -3.1103 2.0809 -2.4888 0.5857 1.9031 -3.0355 -3.1103 2.0809 -9.0455 -3.7120 -2.7572 -6.8037 -1.4813 4.3268 -4.7562 -0.5773 5.1391 -4.0218 -1073.5488 -514.4341 -213.8120 -18.2504 6.4452 -1.7913 1.2785 2.1909 -4.2662 -252.0455 -213.9627 -123.8444 5.1985 -0.1231 3.1957 (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)|(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) 0 1-A -1434.3279756 4.127E-9 1.789E-4 0.0515715 0.0610254 C01 [X(C3H2Cl2F4)] 0.222377 -0.7641898 0.0618649 -0.3832247 -0.2717297 -0.084178 -0.188266 -0.3257787 -0.0687791 -0.0231709 -0.0174206 -0.0659214 -0.1755943 0.0497336 0.0053396 -0.0459476 -0.5305311 -0.1745781 -0.0532747 -0.2374168 -0.1919085 -0.3136888 -0.0115139 0.0712481 -0.0073873 -0.3106271 0.1654064 0.0131209 0.1067539 -0.6590778 -0.3728935 0.1245253 0.0725736 0.1339824 -0.57997 -0.2563346 0.0499201 -0.143473 -0.4116138 -0.375898 -0.0594856 0.0684566 -0.0144106 -0.3826018 0.1892193 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