Gaussian 09 GINC-KIMIK2026 CBGUSER 000066154 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 129.4700064 0 1 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(4,5)/CRV:1.3,7.1/rA:8ClFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29118.inp" -scrdir="/scratch/" chk=000066154.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 000066154 1 2 3 4 5 6 7 8 35 19 19 16 16 12 12 1 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 3 1 1 0 0 0 0 1 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 1 2 3 4 4 5 6 6 6 6 7 8 7 7 1.7698 1.3587 1.359 1.3552 0.981 1.2229 1.4958 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 7 1 1 1 2 2 3 4 4 5 4 6 6 6 6 6 6 7 7 7 8 2 3 7 3 7 7 5 6 6 111.948 109.5769 109.3408 107.7722 106.4897 112.4047 111.2311 123.9322 111.3668 124.6837 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 8 8 1 1 2 2 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 6 4 5 4 5 4 5 0.5501 179.0994 -89.3796 89.1566 31.4667 -149.9972 150.777 -30.6868 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 35 100 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 8 8 8 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= 1176 NPrTT= 6035 LenC2= 1117 LenP2D= 4124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.78D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.02246 0.04462 0.08556 0.11227 0.16002 0.16629 0.23851 0.25005 0.25063 0.25707 0.29542 0.33315 0.48417 0.51933 0.53026 0.53489 1.00431 RFO step: Lambda=-2.95310895D-07. 1 2 3 0.00153807 0.00000145 0.00000000 0.00000126 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 3.51891 2.65961 2.64687 2.60873 1.88051 2.34289 2.92707 1.92992 1.90251 1.89949 1.91906 1.87608 1.94717 1.91847 2.20523 1.90589 2.17199 -0.00864 3.12016 -1.29914 1.82997 0.81386 -2.34022 2.89328 -0.26080 -0.00007 0.00032 0.00023 -0.00001 0.00008 -0.00010 0.00001 0.00000 -0.00005 -0.00002 0.00008 -0.00001 0.00001 -0.00001 0.00006 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00049 0.00067 0.00029 -0.00010 0.00012 0.00017 0.00052 -0.00011 -0.00005 0.00011 0.00069 -0.00010 -0.00045 -0.00022 0.00016 0.00010 -0.00025 -0.00013 0.00055 0.00062 0.00128 0.00074 0.00140 0.00019 0.00085 -0.00035 0.00040 0.00018 -0.00003 0.00003 -0.00019 -0.00024 0.00013 -0.00010 0.00001 0.00021 -0.00008 -0.00010 0.00006 0.00011 -0.00021 0.00009 0.00017 -0.00033 0.00215 0.00167 0.00210 0.00161 0.00197 0.00149 -0.00084 0.00107 0.00047 -0.00013 0.00015 -0.00001 0.00027 0.00002 -0.00014 0.00012 0.00089 -0.00017 -0.00055 -0.00016 0.00027 -0.00012 -0.00015 0.00005 0.00022 0.00277 0.00295 0.00284 0.00301 0.00216 0.00234 3.51807 2.66068 2.64734 2.60860 1.88066 2.34288 2.92735 1.92994 1.90236 1.89962 1.91996 1.87590 1.94662 1.91831 2.20550 1.90578 2.17183 -0.00860 3.12038 -1.29636 1.83292 0.81670 -2.33720 2.89544 -0.25846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000087 0.004971 0.001538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.974022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 4 5 6 6 6 6 7 8 7 7 1.8621 1.4074 1.4007 1.3805 0.9951 1.2398 1.5489 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 7 1 1 1 2 2 3 4 4 5 4 6 6 6 6 6 6 7 7 7 8 2 3 7 3 7 7 5 6 6 110.5762 109.0057 108.833 109.9543 107.4913 111.5644 109.9201 126.3504 109.1997 124.4456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 8 8 1 1 2 2 3 4 4 6 6 6 6 6 7 7 7 7 7 7 7 5 6 4 5 4 5 4 -0.4952 178.7721 -74.435 104.8494 46.631 -134.0845 165.7727 -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 0 129.4700064 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(4,5)/CRV:1.3,7.1/rA:8ClFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; 0.000000 2.567060 0.000000 2.563617 2.177390 0.000000 3.284309 2.598718 3.485147 0.000000 3.356356 3.481194 2.761850 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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 O|O|O|O|O|O|O|O|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 -100.74823 -24.33073 -24.32999 -18.85591 -18.81352 -10.15355 -10.08796 -9.22923 -7.05535 -7.04066 -7.04049 -1.22455 -1.15470 -1.08311 -0.99800 -0.85098 -0.71921 -0.61657 -0.56482 -0.53610 -0.52386 -0.45509 -0.44480 -0.40919 -0.40384 -0.39431 -0.38257 -0.35924 -0.32471 -0.31838 -0.31362 -0.27831 -0.11120 -0.02292 -0.00032 0.03861 0.08765 0.12374 0.18582 0.23383 0.24718 0.27849 0.30193 0.31737 0.35702 0.41159 0.48235 0.55354 0.56375 0.57829 0.61219 0.64557 0.65964 0.66603 0.74512 0.76737 0.80579 0.82749 0.86690 0.89482 0.94403 0.98313 1.02822 1.04953 1.12221 1.53098 1.62031 1.81282 1.95954 5.84060 5.85179 5.86940 8.62678 22.21984 22.42343 41.40031 41.47519 52.90674 52.95778 217.51436 0.39718 0.00000 0.00000 0.00000 0.00000 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0.03087 0.19063 -0.06699 0.49111 -0.05604 0.14932 -0.36655 0.30671 -0.21912 -0.54697 0.87467 0.26181 -0.12553 0.09540 -0.29353 -0.04971 0.02611 0.08617 0.03962 0.01263 0.07778 -0.06170 -0.08032 0.00816 0.02179 -0.13537 -0.05530 -0.07303 -0.08396 -0.02704 0.44472 -0.10522 0.01501 0.00179 -0.00074 0.00748 0.00456 0.01346 -0.00160 -0.01630 0.02310 -0.00357 -0.00105 0.00079 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00013 -0.00021 0.00012 -0.00014 -0.00005 0.00000 0.00348 0.00004 -0.01366 -0.00678 -0.01537 -0.03226 -0.02615 0.00073 -0.00694 0.18402 -0.08805 0.42661 0.11850 -0.00647 0.04634 -0.00539 0.03036 -0.10869 -0.03931 -0.05806 -0.00214 0.62896 0.30129 0.03418 0.00246 -0.31540 0.06439 -0.15939 -0.09881 -0.67284 -0.02354 0.25680 0.16270 0.02478 -0.06910 0.01786 0.04830 -0.01078 -0.02733 0.00508 0.01840 0.00176 0.01969 0.02304 -0.07815 -0.00123 0.01090 -0.02575 0.02150 -0.08495 -0.00233 0.00794 0.04271 -0.10238 0.00840 0.00486 0.00286 -0.04452 0.00043 0.00223 0.01687 -0.00860 0.00689 -0.00046 0.00106 0.00028 0.00021 0.00440 -0.00196 0.00012 -0.00060 -0.00051 -0.00143 -0.00103 0.00494 -0.00558 0.00355 0.00143 0.00035 -0.00011 -0.00199 -0.00034 0.00063 0.01936 -0.04381 -0.01909 0.04198 -0.05043 0.00678 0.03448 0.04824 -0.03315 0.09911 -0.01194 -0.15997 -0.02978 0.02684 0.01150 0.01885 0.00772 0.09607 -0.01276 -0.29210 -0.16136 -0.32387 0.12296 -0.14019 -2.38966 0.35744 0.14025 0.21094 -0.54672 1.06586 -1.47172 1.08900 -0.94014 -0.02698 -0.18084 -0.81509 -0.29432 -1.35624 -0.02820 0.14755 -1.09498 -0.42657 0.68094 -0.22341 0.16334 -1.45819 -0.89225 2.27022 -1.10726 -0.51277 -0.97203 1.37823 -0.22544 0.17840 -0.65306 0.00617 -0.03183 -0.22956 -0.26208 0.00337 0.32418 0.11795 0.05152 0.00843 0.06931 -0.05182 0.00000 0.00054 -0.00045 0.00233 -0.00209 -0.00131 -0.00002 0.00009 -0.00016 -0.00013 -0.00009 0.00098 0.00043 -0.00402 0.02639 0.01358 -0.01460 0.00590 0.02428 0.01386 -0.00148 0.04594 0.00805 0.02051 0.09155 -0.06962 0.02019 -0.08258 -0.01049 -0.03974 -0.00693 -0.09896 -0.00137 0.02662 -0.00531 -0.25754 0.03102 0.17299 -0.07755 1.88068 -0.00792 -0.59048 0.57566 0.08508 2.37747 0.79027 -0.53387 -0.18692 -0.12842 0.17739 0.28490 -0.11647 0.23757 0.18591 1.11216 0.10130 0.13491 -0.04673 0.53264 0.96724 -0.00272 -0.00621 -0.65575 0.43957 -0.02291 -0.11281 2.28736 -0.93888 0.08279 -0.01599 0.00844 0.03628 -0.00450 0.04577 -0.04121 -0.10166 0.25352 -0.08007 -0.00480 -0.00156 0.00004 -0.00026 -0.00030 -0.00015 -0.00010 0.00006 -0.00074 0.00102 -0.00022 0.00142 0.00000 0.00473 0.00011 0.00101 0.00233 0.00157 -0.01086 -0.01683 0.01223 -0.00355 0.02152 -0.02004 0.13716 0.02047 -0.00648 -0.02091 -0.00669 0.00905 -0.02787 0.00752 -0.00716 0.00614 0.21803 0.25203 0.02480 -0.04117 -0.27975 0.03140 -0.24999 0.13105 1.10615 -0.31293 -1.35417 -0.91770 -0.03807 0.43730 0.01266 -0.00016 -0.29478 -0.09836 0.07373 -0.20824 -0.16400 -0.11518 -0.30651 1.70986 0.22466 -0.08101 0.04416 -0.34910 -0.70103 -0.03257 0.21081 0.64180 -0.56768 0.10772 -0.02901 -0.01260 -0.37492 -0.00223 -0.14397 -0.00047 -0.07090 0.02095 0.02618 0.01231 0.00466 -0.00189 0.04384 -0.01550 0.00000 0.00004 -0.00004 0.00030 -0.00002 0.00008 0.00039 -0.00009 0.00001 -0.00005 -0.00004 0.00266 -0.00338 0.08811 -0.09028 -0.02316 0.11473 -0.16054 -0.11086 0.08073 0.01281 0.08027 0.01406 -0.04141 0.02024 0.08628 0.01700 0.09468 -0.01141 0.01764 0.01196 -0.00025 0.00324 -0.03945 0.19408 0.06677 -0.01806 -0.08308 -0.11019 -0.02436 0.02785 -0.07059 0.00094 0.06063 -0.09822 0.00490 0.09126 -0.15269 0.02226 -0.16014 0.27769 -0.24523 0.00611 -0.02689 0.31137 0.01253 0.36146 0.37450 -0.78237 0.11830 0.32855 -0.02643 0.26934 0.53287 0.56441 -0.46994 0.37079 -0.16146 -0.01737 0.00336 0.00910 -0.00030 0.00642 -0.01500 -0.00950 -0.02450 0.00869 -0.00690 0.00057 0.00144 0.00001 -0.00014 -0.00009 0.00042 -0.00010 0.00222 -0.00023 0.00029 0.00038 0.00018 -0.00018 -0.00190 -0.00012 0.00318 0.00837 -0.02792 0.05038 -0.05683 -0.06764 0.05309 0.01488 0.02748 0.00383 -0.02171 0.00561 0.02965 0.00693 0.08317 -0.00750 0.02059 0.01004 -0.02061 0.01165 -0.25857 1.13335 0.77565 -0.16639 -0.74607 -0.67718 -0.36283 0.08272 0.27864 -0.38731 0.34080 -0.70080 0.09955 -0.15083 0.09910 0.02962 -0.06571 0.31281 0.21085 0.04102 -0.14893 -1.10718 -0.13937 -1.04565 -0.43259 0.98492 -1.08626 -0.55946 0.82755 -0.16242 -0.00075 0.29551 0.30850 -0.25492 0.09025 -0.17218 0.01556 -0.01147 -0.07153 -0.02405 -0.06685 0.07883 -0.00940 0.00452 0.00268 0.01485 -0.00388 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S 0.74387 1.22398 0.97454 1.01098 1.10393 0.88567 1.79968 1.80322 1.78498 0.22718 0.22665 0.22817 0.88870 0.93612 0.70356 0.86980 0.94628 0.52410 1.13100 0.86124 1.03146 0.90112 1.38775 1.21614 1.32276 0.45998 0.36252 0.42211 1.13100 0.86124 1.03200 0.90118 1.37831 1.22115 1.32642 0.45649 0.36483 0.42358 1.13229 0.85945 0.95414 0.86282 1.07345 1.14390 1.25791 0.26073 0.33231 0.49166 1.13254 0.85912 0.98310 0.84107 1.23255 1.14511 1.00134 0.35012 0.27629 0.34657 1.17460 0.81387 0.79609 0.49849 0.92715 0.70539 0.80191 0.11814 0.09220 0.08320 1.17449 0.81413 0.81517 0.13159 0.90555 0.83011 0.76613 0.08906 0.08107 0.17891 0.47202 0.12057 -1.8483 1.5157 -0.5825 2.4603 -40.2992 -49.8992 -44.4427 -5.2952 -0.7125 -0.4113 4.5812 -5.0188 0.4377 -5.2952 -0.7125 -0.4113 -39.6632 -0.8506 31.7184 -6.7782 14.3796 8.6759 -6.8980 -0.9988 10.2154 1.0913 -367.5786 -205.1505 -234.8519 -35.1236 42.7715 -2.5493 -0.0180 34.0025 0.3543 -100.0528 -107.3606 -75.0599 -2.6018 13.6707 1.5798 0 0 0 0 0 0 0 0 129.4700064 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(4,5)/CRV:1.3,7.1/rA:8ClFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; 0.000000 2.674934 0.000000 2.667074 2.264429 0.000000 3.240360 2.724109 3.593485 0.000000 3.654242 3.504229 2.759817 2.339178 0.000000 1.862125 1.407405 1.400663 2.389843 2.471589 0.000000 2.799179 2.445916 2.416495 1.380482 1.239802 1.548941 0.000000 4.087956 3.671761 4.355884 0.995123 2.465999 3.278489 1.965099 0.000000 2.6434144 1.7573440 1.6178329 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= 79 79 79 79 79 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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= 1176 NPrTT= 6035 LenC2= 1112 LenP2D= 4075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 5.71D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -886.272725217247 -885.940108463968 0.332616753278 -886.252461087673 -0.312352623705 -886.455561590859 -0.203100503186 -886.463891068209 -0.008329477350 -886.466804404661 -0.002913336451 -886.467223629294 -0.000419224633 -886.467232718983 -0.000009089689 -886.467234547474 -0.000001828492 -886.467255991742 -0.000021444267 -886.467256051101 -0.000000059360 -886.467256041860 0.000000009242 -886.467256072832 -0.000000030972 -886.467256073309 -0.000000000477 -886.467256073361 -0.000000000052 -886.467256073373 -0.000000000012 -886.467256073372 0.000000000001 -886.467256073 17 8.841227746703e+02 -2.893137242835e+03 7.271184783447e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191612. IVT= 38726 IEndB= 38726 NGot= 939524096 MDV= 934234951 LenX= 934234951 LenY= 934228110 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.27195171e-01 5.96325532e-01 -2.29186183e-01 1 2 3 4 5 6 7 8 17 9 9 8 8 6 6 1 0.017913695 0.000812795 -0.039703604 0.011947223 0.035577011 0.020773458 0.010136075 -0.034793174 0.019176752 0.007745539 0.024833006 0.001134249 -0.014395660 -0.031774416 -0.000714344 -0.006746668 0.002444137 -0.001592044 -0.015865685 0.004635488 0.002646117 -0.010734519 -0.001734847 -0.001720583 0.039703604 0.017992752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.477768611089 -886.477807132963 -0.000038521874 -886.477804891781 0.000002241182 -886.477807872411 -0.000002980629 -886.477808019093 -0.000000146683 -886.477808067571 -0.000000048478 -886.477808068506 -0.000000000934 -886.477808068578 -0.000000000073 -886.477808068595 -0.000000000017 -886.477808069 9 8.835156566022e+02 -2.867920549035e+03 7.150029161778e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191612. IVT= 38726 IEndB= 38726 NGot= 939524096 MDV= 934234951 LenX= 934234951 LenY= 934228110 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= 3240 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 O O O O O O O O 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 -100.745783 -24.331653 -24.331264 -18.862838 -18.823979 -10.159209 -10.097430 -9.224533 -7.051189 -7.036245 -7.035954 -1.196729 -1.139960 -1.073208 -0.997159 -0.822624 -0.709263 -0.611235 -0.548324 -0.524629 -0.508456 -0.459957 -0.438766 -0.406200 -0.397395 -0.392007 -0.380505 -0.358558 -0.327239 -0.314085 -0.309360 -0.283974 -0.126335 -0.062591 -0.014456 0.021012 0.046395 0.092539 0.166205 0.209409 0.246390 0.265303 0.305267 0.319412 0.354207 0.399914 0.465900 0.547836 0.561729 0.580507 0.612324 0.628368 0.664774 0.673444 0.731416 0.757722 0.799697 0.829677 0.855873 0.891519 0.938158 0.989515 1.005346 1.037776 1.099529 1.521691 1.617263 1.782702 1.932176 5.844102 5.853503 5.869859 8.604966 22.213516 22.396299 41.392729 41.463718 52.887459 52.941088 217.483267 137.016908 37.166854 37.167038 29.115856 29.116874 15.963833 15.957325 21.398126 20.478109 20.497951 20.498397 3.407586 3.874789 2.559061 2.866942 2.831749 2.325966 2.592527 2.277991 2.689536 2.282481 2.579246 1.961567 2.773430 3.181876 2.783467 3.349233 2.947383 2.445249 2.482406 2.575604 2.592469 2.617867 3.233951 2.264017 2.550656 3.519002 2.981899 2.036922 2.355865 1.434172 1.997418 1.777291 1.594970 1.585230 2.687404 3.681880 2.928980 2.788528 2.677867 2.486229 3.019720 3.159009 3.112196 2.870381 2.764836 3.087634 3.246796 3.118571 3.293199 3.221330 3.507491 3.214458 3.226487 3.334768 4.850482 5.148653 6.339832 6.372428 16.513853 16.514221 16.558635 34.772697 57.410200 57.377250 105.855625 105.843721 135.440146 135.439897 561.719176 8.835156566022D+02 PT205.400S 2017-05-31T00:56:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl F F O O C C H 0.118600 -0.096097 -0.096199 -0.368652 -0.167818 -0.011034 0.213788 0.407412 0.00000 -10.15921 -10.09743 -9.22453 -7.05119 -7.03624 -7.03595 -1.19673 -1.13996 -1.07321 -0.99716 -0.82262 -0.70926 -0.61123 -0.54832 -0.52463 -0.50846 -0.45996 -0.43877 -0.40620 -0.39740 -0.39201 -0.38050 -0.35856 -0.32724 -0.31408 -0.30936 -0.28397 -0.12634 -0.06259 -0.01446 0.02101 0.04639 0.09254 0.16621 0.20941 0.24639 0.26530 0.30527 0.31941 0.35421 0.39991 0.46590 0.54784 0.56173 0.58051 0.61232 0.62837 0.66477 0.67344 0.73142 0.75772 0.79970 0.82968 0.85587 0.89152 0.93816 0.98952 1.00535 1.03778 1.09953 1.52169 1.61726 1.78270 1.93218 5.84410 5.85350 5.86986 8.60497 22.21352 22.39630 41.39273 41.46372 52.88746 52.94109 217.48327 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 O|O|O|O|O|O|O|O|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 -100.74578 -24.33165 -24.33126 -18.86284 -18.82398 -10.15921 -10.09743 -9.22453 -7.05119 -7.03624 -7.03595 -1.19673 -1.13996 -1.07321 -0.99716 -0.82262 -0.70926 -0.61123 -0.54832 -0.52463 -0.50846 -0.45996 -0.43877 -0.40620 -0.39740 -0.39201 -0.38050 -0.35856 -0.32724 -0.31408 -0.30936 -0.28397 -0.12634 -0.06259 -0.01446 0.02101 0.04639 0.09254 0.16621 0.20941 0.24639 0.26530 0.30527 0.31941 0.35421 0.39991 0.46590 0.54784 0.56173 0.58051 0.61232 0.62837 0.66477 0.67344 0.73142 0.75772 0.79970 0.82968 0.85587 0.89152 0.93816 0.98952 1.00535 1.03778 1.09953 1.52169 1.61726 1.78270 1.93218 5.84410 5.85350 5.86986 8.60497 22.21352 22.39630 41.39273 41.46372 52.88746 52.94109 217.48327 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00130 -0.00002 0.00000 0.00151 0.00003 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0.83441 -0.03787 -0.74612 0.63428 -0.07118 -0.05233 0.48934 -0.47736 0.14621 -0.70334 0.10243 -0.09352 0.10977 0.01656 -0.04981 -0.22862 0.29111 -0.12333 0.37796 1.08166 -0.08749 1.02534 -0.75307 -0.71557 -0.95244 -0.78691 0.67772 -0.02247 -0.29602 0.26324 0.23277 0.32124 0.03178 -0.20843 -0.00096 -0.01591 -0.07248 -0.02984 -0.06909 0.07974 -0.01044 -0.00047 0.00526 0.01484 -0.00486 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S 0.74388 1.22395 0.97486 1.01114 1.10414 0.89686 1.79956 1.80293 1.78395 0.22752 0.22705 0.22880 0.88320 0.92816 0.68356 0.88984 0.95662 0.56777 1.13106 0.86122 1.03354 0.91251 1.38470 1.22350 1.29250 0.46897 0.39076 0.41867 1.13105 0.86121 1.03426 0.90994 1.37837 1.17781 1.34669 0.46320 0.36133 0.44806 1.13236 0.85937 0.95806 0.87936 1.07240 1.12157 1.25285 0.27469 0.33512 0.48855 1.13260 0.85906 0.98726 0.85005 1.23052 1.12447 1.00207 0.35327 0.27722 0.35129 1.17487 0.81381 0.79168 0.55550 0.88844 0.67518 0.76047 0.11437 0.08148 0.08837 1.17460 0.81418 0.81518 0.16606 0.88747 0.81662 0.75055 0.08140 0.07460 0.17689 0.46684 0.12618 Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl F F O O C C H 0.066221 -0.117415 -0.111931 -0.374331 -0.167818 0.055835 0.242462 0.406977 0.00000 -8.35851856e-01 5.89000639e-01 -2.94655314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1245 1.4971 -0.7489 2.7048 -40.4514 -49.8337 -44.7611 -5.3011 0.2285 0.2857 4.5640 -4.8183 0.2543 -5.3011 0.2285 0.2857 -41.6316 -3.8475 31.7621 -7.7275 13.9109 6.4565 -7.3882 -1.9917 9.7129 -0.1206 -390.8553 -213.5952 -255.5818 -42.8845 57.2720 -9.5494 16.5555 42.2067 14.0841 -105.0406 -114.0273 -80.1431 2.3691 18.0052 -0.2122 0 -886.4778081 8.201E-9 1.299E-4 3.3932209,-3.5822739,0.1890529,-3.941253,0.1698941,0.2124162 C01 [X(C2H1Cl1F2O2)] -0.8358519 0.5890006 -0.2946553 @ -0.000001306 0.000008705 0.000070695 0.000118254 0.000235881 0.000174564 0.000078074 -0.000198103 0.000090234 0.000120901 0.000010223 0.000016279 0.000080980 0.000069397 -0.000013540 -0.000187048 -0.000055680 -0.000387712 -0.000133536 -0.000074363 0.000049646 -0.000076319 0.000003941 -0.000000165 129.4700064 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(4,5)/CRV:1.3,7.1/rA:8ClFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000066154 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2HClF2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 129.4700064 0 1 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(4,5)/CRV:1.3,7.1/rA:8ClFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21373.inp" -scrdir="/scratch/" chk=000066154-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066154 1 2 3 4 5 6 7 8 35 19 19 16 16 12 12 1 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 3 1 1 0 0 0 0 1 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| 0.000371 0.000146 0.001536 0.000699 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.547453e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 382.9241735735 80 184 80 32 32 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 129.4700064 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(4,5)/CRV:1.3,7.1/rA:8ClFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; 0.000000 2.674934 0.000000 2.667074 2.264429 0.000000 3.240359 2.724108 3.593485 0.000000 3.654243 3.504229 2.759817 2.339177 0.000000 1.862125 1.407405 1.400663 2.389843 2.471590 0.000000 2.799178 2.445915 2.416495 1.380481 1.239803 1.548941 0.000000 4.087956 3.671760 4.355884 0.995123 2.465999 3.278489 1.965099 0.000000 C2HClF2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 129.4700064 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(4,5)/CRV:1.3,7.1/rA:8ClFFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; 2.6434144 1.7573441 1.6178329 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= 1176 NPrTT= 6035 LenC2= 1112 LenP2D= 4075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 5.71D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 79 79 79 79 79 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -886.272098787794 -885.648026299752 0.624072488042 -886.116580008250 -0.468553708499 -886.462857091841 -0.346277083590 -886.474594762949 -0.011737671108 -886.476185481967 -0.001590719018 -886.477734170285 -0.001548688318 -886.477786742095 -0.000052571810 -886.477800019792 -0.000013277697 -886.477800657882 -0.000000638089 -886.477818491736 -0.000017833854 -886.477818559050 -0.000000067314 -886.477818535298 0.000000023752 -886.477818573081 -0.000000037783 -886.477818574444 -0.000000001363 -886.477818574452 -0.000000000008 -886.477818574457 -0.000000000005 -886.477818574 17 8.835155841105e+02 -2.867920321822e+03 7.150027455632e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6191740. IVT= 38854 IEndB= 38854 NGot= 402653184 MDV= 397363911 LenX= 397363911 LenY= 397357070 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= 3240 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= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 402653020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6153923. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 5.69D-15 3.70D-09 XBig12= 5.11D+01 3.08D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.69D-15 3.70D-09 XBig12= 1.91D+01 9.62D-01. 24 vectors produced by pass 2 Test12= 5.69D-15 3.70D-09 XBig12= 1.69D-01 6.89D-02. 24 vectors produced by pass 3 Test12= 5.69D-15 3.70D-09 XBig12= 2.94D-04 3.46D-03. 24 vectors produced by pass 4 Test12= 5.69D-15 3.70D-09 XBig12= 3.40D-07 7.92D-05. 6 vectors produced by pass 5 Test12= 5.69D-15 3.70D-09 XBig12= 9.14D-11 1.43D-06. 3 vectors produced by pass 6 Test12= 5.69D-15 3.70D-09 XBig12= 1.49D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 129 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 37.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 42.952 4.825 37.921 1.013 -1.947 32.648 67.871 20.094 75.952 -1.258 -12.245 66.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT82S 2017-05-31T00:57:28.000+02:00 -100.74579 -24.33165 -24.33126 -18.86284 -18.82398 -10.15921 -10.09743 -9.22454 -7.05120 -7.03625 -7.03596 -1.19673 -1.13996 -1.07321 -0.99716 -0.82263 -0.70926 -0.61124 -0.54833 -0.52463 -0.50846 -0.45996 -0.43877 -0.40620 -0.39740 -0.39201 -0.38050 -0.35856 -0.32724 -0.31409 -0.30936 -0.28398 -0.12633 -0.06260 -0.01446 0.02101 0.04639 0.09254 0.16622 0.20941 0.24642 0.26531 0.30525 0.31938 0.35419 0.39991 0.46589 0.54782 0.56172 0.58049 0.61230 0.62833 0.66474 0.67342 0.73141 0.75767 0.79970 0.82969 0.85586 0.89151 0.93815 0.98954 1.00537 1.03779 1.09958 1.52168 1.61727 1.78266 1.93212 5.84409 5.85346 5.86985 8.60494 22.21352 22.39630 41.39273 41.46371 52.88746 52.94109 217.48326 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl F F O O C C H 0.066206 -0.117418 -0.111931 -0.374337 -0.167829 0.055841 0.242488 0.406980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl F F O O C C 0.066206 -0.117418 -0.111931 0.032642 -0.167829 0.055841 0.242488 0.00000 6.80348731e-01 -8.11751051e-01 1.02925454e-01 4.29521282e+01 4.82533007e+00 3.79206193e+01 1.01295946e+00 -1.94736782e+00 3.26476828e+01 -17.7441 -0.0039 -0.0030 0.0016 5.4596 12.6873 43.2981 173.7893 228.4366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.1272 173.7880 228.4347 299.8282 344.3398 377.6340 476.5549 523.6015 570.2116 638.1979 708.9259 870.2908 1016.2700 1039.3028 1111.5403 1321.3088 1681.3637 3530.9106 13.7246 11.0527 12.0661 17.2794 13.6602 19.2341 9.8319 4.1613 1.9672 2.9407 7.3655 11.0458 5.9795 8.8612 3.0958 2.6242 11.3424 1.0648 0.0150 0.1967 0.3710 0.9152 0.9543 1.6161 1.3156 0.6722 0.3768 0.7057 2.1810 4.9292 3.6386 5.6393 2.2536 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