Gaussian 09 GINC-KIMIK2028 CBGUSER 000067712 EM64L-G09RevD.01 1-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 145.92460319999998 0 1 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4)/CRV:1.3,7.1/rA:8ClClFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15533.inp" -scrdir="/scratch/" chk=000067712.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 000067712 1 2 3 4 5 6 7 8 35 35 19 16 16 12 12 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 3 3 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 1.7724 1.7723 1.3604 1.3565 0.9811 1.2236 1.5023 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 6 111.9291 110.8233 108.9355 107.8363 108.9567 107.8316 112.4649 123.3654 111.0966 125.5379 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 0.0488 179.942 120.2386 -59.871 -120.0399 59.8505 0.111 -179.9986 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= 1378 NPrTT= 6703 LenC2= 1276 LenP2D= 4416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.74D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00736 0.01132 0.02267 0.11093 0.11984 0.16493 0.20421 0.25000 0.25000 0.25021 0.25495 0.26347 0.28420 0.33541 0.49655 0.52317 0.54414 0.95618 RFO step: Lambda=-2.25379641D-05 EMin= 7.36030603D-03 1 2 3 0.00296425 0.00000733 0.00000000 0.00000771 0.00000506 0.00000506 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 3.50614 3.50608 2.65811 2.60906 1.88125 2.34756 2.93418 1.91197 1.92951 1.88971 1.89582 1.88974 1.89580 1.96357 2.19284 1.92265 2.16769 0.00105 3.14021 2.09393 -1.05006 -2.08968 1.04952 0.00214 3.14133 0.00068 0.00068 -0.00051 0.00091 0.00069 -0.00178 -0.00112 0.00064 -0.00026 -0.00027 0.00031 -0.00027 0.00029 0.00019 -0.00061 0.00038 0.00023 -0.00005 0.00006 -0.00006 0.00004 -0.00003 0.00007 -0.00005 0.00005 0.00048 0.00048 0.00030 0.00011 0.00014 0.00001 0.00002 -0.00041 -0.00028 0.00002 0.00000 0.00002 0.00000 0.00023 0.00028 -0.00017 -0.00011 0.00003 -0.00004 0.00020 0.00013 -0.00014 -0.00021 0.00003 -0.00004 0.00314 0.00316 -0.00056 0.00190 0.00154 -0.00188 -0.00337 0.00360 -0.00123 -0.00113 0.00131 -0.00116 0.00122 0.00094 -0.00214 0.00137 0.00079 -0.00440 0.00489 -0.00395 0.00518 -0.00395 0.00517 -0.00400 0.00513 0.00362 0.00364 -0.00026 0.00201 0.00168 -0.00187 -0.00336 0.00319 -0.00152 -0.00111 0.00131 -0.00114 0.00122 0.00117 -0.00188 0.00119 0.00067 -0.00436 0.00485 -0.00374 0.00532 -0.00409 0.00497 -0.00397 0.00509 3.50976 3.50972 2.65785 2.61107 1.88293 2.34568 2.93082 1.91516 1.92800 1.88860 1.89713 1.88860 1.89702 1.96474 2.19096 1.92384 2.16836 -0.00331 -3.13813 2.09018 -1.04475 -2.09377 1.05448 -0.00183 -3.13676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001783 0.000577 0.008265 0.002964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.137583e-05 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 1.8554 1.8553 1.4066 1.3807 0.9955 1.2423 1.5527 -DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0009|-DE/DX = 0.0007|-DE/DX = -0.0018|-DE/DX = -0.0011 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 6 109.548 110.553 108.2727 108.6225 108.2743 108.6214 112.5044 125.6405 110.1599 124.1994 -DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002 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 0.0603 -180.0795 119.9732 -60.1641 -119.7299 60.1328 0.1223 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 145.92460319999998 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4)/CRV:1.3,7.1/rA:8ClClFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; 0.000000 2.918204 0.000000 2.560682 2.560866 0.000000 3.607967 3.605982 2.510357 0.000000 3.122391 3.122012 3.542068 2.272230 0.000000 1.772450 1.772279 1.360379 2.358776 2.427119 0.000000 2.651324 2.651102 2.381018 1.356488 1.223619 1.502262 0.000000 4.360417 4.358099 3.491373 0.981061 2.398445 3.235368 1.948470 0.000000 2.0127721 1.6326848 1.4186308 -10.12268 -10.08412 -9.22550 -9.22544 -7.05192 -7.05186 -7.03691 -7.03685 -7.03661 -7.03655 -1.18831 -1.07811 -0.99284 -0.87806 -0.80527 -0.70357 -0.59572 -0.54961 -0.50263 -0.49544 -0.44798 -0.43534 -0.38966 -0.37697 -0.37400 -0.33322 -0.32088 -0.31389 -0.30148 -0.29505 -0.27327 -0.10714 -0.06378 0.00845 0.01773 0.04209 0.11911 0.18053 0.22683 0.25292 0.29039 0.30734 0.31265 0.36307 0.40835 0.48347 0.54659 0.55123 0.56123 0.60137 0.60758 0.63444 0.67622 0.69874 0.70431 0.74480 0.76483 0.77961 0.86381 0.88543 0.92253 0.93123 0.93210 0.99891 1.13291 1.51104 1.61566 1.88904 5.83642 5.84772 5.85763 5.85832 5.86889 5.87011 8.56833 8.68549 22.26645 22.44528 41.39935 41.48427 52.93193 217.44925 217.57537 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 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 -100.74476 -100.74471 -24.32798 -18.85114 -18.80641 -10.12268 -10.08412 -9.22550 -9.22544 -7.05192 -7.05186 -7.03691 -7.03685 -7.03661 -7.03655 -1.18831 -1.07811 -0.99284 -0.87806 -0.80527 -0.70357 -0.59572 -0.54961 -0.50263 -0.49544 -0.44798 -0.43534 -0.38966 -0.37697 -0.37400 -0.33322 -0.32088 -0.31389 -0.30148 -0.29505 -0.27327 -0.10714 -0.06378 0.00845 0.01773 0.04209 0.11911 0.18053 0.22683 0.25292 0.29039 0.30734 0.31265 0.36307 0.40835 0.48347 0.54659 0.55123 0.56123 0.60137 0.60758 0.63444 0.67622 0.69874 0.70431 0.74480 0.76483 0.77961 0.86381 0.88543 0.92253 0.93123 0.93210 0.99891 1.13291 1.51104 1.61566 1.88904 5.83642 5.84772 5.85763 5.85832 5.86889 5.87011 8.56833 8.68549 22.26645 22.44528 41.39935 41.48427 52.93193 217.44925 217.57537 -0.00128 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.02863 -0.11327 -0.00001 0.00145 0.00000 -0.00004 0.00000 -0.00001 0.00176 0.00063 0.00135 0.01902 0.02459 -0.01166 0.01074 -0.00019 0.00984 -0.00860 -0.00185 -0.00147 0.00074 0.00062 -0.00194 -0.00008 -0.00034 -0.00017 -0.00010 0.00069 0.00003 0.00395 -0.00669 -0.00208 0.00628 0.00076 -0.00349 -0.00313 -0.00144 0.00528 -0.00673 0.00383 0.00186 -0.00157 -0.00954 -0.00762 -0.00757 0.01202 -0.00254 0.00035 0.00600 0.00401 -0.00326 0.00065 0.00380 0.00306 -0.00091 0.00782 0.00604 0.00000 0.00544 0.01159 0.01757 -0.00705 0.00462 -0.00154 -0.00121 0.00128 -0.00015 -0.00041 0.00035 -0.00250 0.00170 0.00266 0.07844 -0.07829 -0.00100 0.00008 0.00011 0.00010 -0.00015 -1.07192 1.07133 -0.00217 0.67118 0.00000 0.00000 0.00000 0.00001 0.00002 0.08070 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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 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 81 82 83 84 85 86 87 88 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 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 1.22397 0.97461 1.01111 1.09955 0.89356 1.80007 1.79964 1.78799 0.22711 0.22691 0.22825 0.89401 0.89087 0.73907 0.87043 0.85964 0.57240 0.74387 1.22397 0.97461 1.01111 1.09957 0.89354 1.80009 1.79969 1.78793 0.22711 0.22691 0.22826 0.89434 0.89143 0.73823 0.87085 0.86053 0.57089 1.13101 0.86124 1.03131 0.90284 1.40691 1.10259 1.41263 0.46525 0.28482 0.46584 1.13230 0.85944 0.95496 0.86364 1.04629 1.17156 1.25504 0.23324 0.35863 0.49425 1.13253 0.85913 0.98188 0.83824 1.25550 1.11706 1.01032 0.37423 0.25186 0.34743 1.17454 0.81382 0.75162 0.77769 0.92583 0.72333 0.84164 0.16283 0.14078 0.09987 1.17451 0.81412 0.81183 0.10684 0.89389 0.83756 0.75869 0.04598 0.08325 0.17714 0.47249 0.12382 -1.5978 -0.8544 0.0003 1.8119 -46.5085 -58.3093 -51.3123 5.1636 0.0044 -0.0052 5.5349 -6.2659 0.7311 5.1636 0.0044 -0.0052 -72.0589 -26.4911 -0.0518 -11.8763 -19.7273 -0.0287 -14.1233 -6.2358 -0.0254 -0.0008 -439.3649 -267.4633 -345.7931 -1.8012 -0.0048 -30.9203 0.0724 0.0173 0.1005 -129.8114 -139.1019 -99.5657 0.0114 -0.0194 -7.1197 0 0 0 0 0 0 0 0 145.92460319999998 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4)/CRV:1.3,7.1/rA:8ClClFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; 0.000000 3.049871 0.000000 2.656595 2.656594 0.000000 3.730656 3.728362 2.566921 0.000000 3.230263 3.229952 3.632517 2.334157 0.000000 1.855371 1.855338 1.406611 2.407225 2.474364 0.000000 2.773655 2.773608 2.461979 1.380656 1.242275 1.552700 0.000000 4.481606 4.478816 3.562407 0.995517 2.438670 3.285859 1.953727 0.000000 1.8678356 1.5340693 1.3156197 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= 87 87 87 87 87 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 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= 1378 NPrTT= 6703 LenC2= 1274 LenP2D= 4372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 6.86D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -1246.49020072065 -1245.78954117591 0.700659544740 -1246.31497758683 -0.525436410921 -1246.67176881113 -0.356791224295 -1246.67344457426 -0.001675763132 -1246.67833140877 -0.004886834513 -1246.67908195309 -0.000750544320 -1246.67915072167 -0.000068768582 -1246.67916362664 -0.000012904965 -1246.67916423160 -0.000000604963 -1246.67943913838 -0.000274906778 -1246.67943928329 -0.000000144908 -1246.67943924406 0.000000039229 -1246.67943930342 -0.000000059358 -1246.67943930445 -0.000000001029 -1246.67943930473 -0.000000000280 -1246.67943930474 -0.000000000011 -1246.67943930474 0.000000000003 -1246.67943930 18 1.243452499096e+03 -3.887011885514e+03 9.321800533095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623126. IVT= 42854 IEndB= 42854 NGot= 939524096 MDV= 931811757 LenX= 931811757 LenY= 931803572 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.28622382e-01 -3.36137569e-01 1.36141367e-04 1 2 3 4 5 6 7 8 17 17 9 8 8 6 6 1 0.016568618 0.015407337 -0.034142352 0.016540440 0.015295299 0.034259847 0.009299676 -0.039176097 -0.000031820 0.003756198 -0.025944045 -0.000073597 -0.009967566 0.032352535 -0.000055710 -0.010020535 0.006416570 -0.000127344 -0.015478052 -0.008209965 0.000169394 -0.010698779 0.003858367 0.000001582 0.039176097 0.017549132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1246.68980216996 -1246.68990264255 -0.000100472594 -1246.68990252295 0.000000119604 -1246.68998821153 -0.000085688584 -1246.69001025085 -0.000022039316 -1246.69016179715 -0.000151546302 -1246.69016161232 0.000000184829 -1246.69016186694 -0.000000254616 -1246.69016191806 -0.000000051126 -1246.69016198557 -0.000000067506 -1246.69016198585 -0.000000000283 -1246.69016198589 -0.000000000043 -1246.69016198588 0.000000000014 -1246.69016199 13 1.242834976069e+03 -3.855323284340e+03 9.168148788340e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623126. IVT= 42854 IEndB= 42854 NGot= 939524096 MDV= 931811757 LenX= 931811757 LenY= 931803572 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 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 -100.744726 -100.744698 -24.328131 -18.859798 -18.816238 -10.131163 -10.093995 -9.223422 -9.223384 -7.050244 -7.050215 -7.035069 -7.035041 -7.034749 -7.034721 -1.164988 -1.069359 -0.991478 -0.848800 -0.788739 -0.694547 -0.591808 -0.534611 -0.488271 -0.482053 -0.453355 -0.429104 -0.390490 -0.375827 -0.368753 -0.326656 -0.322716 -0.311063 -0.300978 -0.294424 -0.279367 -0.122499 -0.098459 -0.012974 -0.008342 0.016207 0.091321 0.161889 0.213835 0.252584 0.272571 0.308184 0.316718 0.359064 0.402109 0.461010 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-0.30481 -0.00041 0.03918 -0.31198 0.12014 0.03268 0.01594 -0.06119 -0.00009 0.00000 0.00000 0.00077 -0.00201 0.00226 0.00068 0.00099 0.00001 0.00002 -0.00009 0.00011 -0.00092 -0.00106 0.00080 0.00075 -0.00130 0.00482 -0.02875 -0.01764 0.00000 -0.02837 0.00817 -0.02133 0.00003 -0.01003 0.04396 -0.00017 0.07340 0.12842 0.00013 0.00241 0.00030 -0.01254 -0.00004 -0.00002 0.08803 0.00001 -0.04238 -0.00063 -0.05011 0.21892 -0.15202 0.01880 1.83617 0.00356 1.05874 -0.10863 -0.00082 1.33741 -1.95169 -0.23125 -0.07679 0.00347 0.19873 -0.14841 -0.00007 0.29541 0.00102 0.00012 -1.27377 0.13842 -0.00369 -0.29273 0.39558 -0.74805 0.00050 -0.02983 -0.01216 0.00351 -0.13203 0.28185 -2.01474 -1.00871 0.06459 0.00019 0.16484 -0.01765 0.00072 -0.00017 -0.00381 0.00026 -0.05098 0.00272 0.09113 -0.24786 -0.08118 0.00003 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00108 0.00048 -0.00015 -0.00014 -0.00033 0.00028 0.00071 -0.00076 -0.00002 -0.00004 -0.00004 -0.00006 -0.00192 -0.00005 0.00005 -0.00003 0.03087 -0.00008 0.00007 0.14655 0.00002 0.00008 -0.01725 0.00011 -0.03081 0.00005 -0.00224 0.00366 -0.00001 0.17263 -0.00064 -0.40550 0.00781 0.00056 0.00195 0.00122 -0.00003 1.24833 -0.00283 0.00292 -1.57076 -0.00238 -0.00121 -0.00081 -0.00056 0.05162 0.00112 0.00062 0.07307 0.00084 -0.56101 -0.70030 -0.00128 0.00311 1.30262 -0.00241 0.00143 -0.00079 -0.06483 -0.00050 0.00435 -1.21096 -0.00127 -0.00393 -0.00209 -0.00030 0.00004 -0.08861 0.00020 0.00016 -0.07137 0.00476 -0.00017 0.07645 0.00006 -0.00021 -0.00029 -0.00033 -0.00006 -0.00003 0.01738 0.00000 0.00000 -0.00004 0.00031 -0.00001 0.00000 0.00034 -0.00003 -0.00008 0.00002 -0.00002 0.00006 0.00007 0.00001 0.00001 0.00585 0.08985 -0.08781 -0.01526 0.00001 -0.12542 -0.17210 -0.08778 -0.00012 -0.02935 -0.09701 0.00007 0.11676 0.06793 0.00005 0.01924 0.00014 0.04370 0.00008 0.00001 -0.00035 -0.00015 -0.04046 0.00296 0.15772 0.13042 -0.08181 0.12403 -0.02673 -0.00023 -0.03883 0.01493 0.00000 0.12704 -0.06717 -0.01963 0.11823 -0.00007 -0.12389 -0.27241 0.00113 -0.21294 0.00088 -0.00007 0.28400 -0.22042 0.00200 0.19366 1.01632 0.12444 -0.00193 0.13567 -0.31321 0.00023 -0.64882 -0.56766 0.25544 0.14500 -0.00718 -0.00010 -0.00382 -0.00629 -0.00009 0.00004 0.00718 0.00000 -0.01186 0.00956 -0.02617 0.00727 0.00454 0.00140 0.00000 0.00002 0.00002 0.00010 0.00049 -0.00009 0.00185 -0.00017 0.00041 0.00093 -0.00022 0.00025 0.00014 0.00016 0.00013 0.00013 -0.00024 0.00620 0.00702 -0.02986 0.00000 -0.05728 -0.06706 -0.06076 -0.00009 -0.04413 -0.05078 -0.00004 0.05912 0.05362 0.00009 0.03567 0.00026 0.04882 0.00005 0.00000 -0.01845 -0.00053 -0.15948 0.01521 0.81989 1.04280 -0.67876 0.72687 0.06572 0.00192 0.63220 0.33125 0.00096 0.63366 -0.20346 0.24956 -0.01463 0.00130 0.19897 -0.15624 0.00055 0.10307 0.00016 -0.00017 -0.45113 1.21546 -0.00776 -0.79870 -0.91822 -0.23021 0.00959 -0.57646 1.36769 0.00361 -0.18819 0.26313 -0.10142 -0.15394 -0.04545 0.00024 0.01558 0.03169 0.00023 -0.00010 -0.07023 0.00013 -0.04309 -0.07453 -0.01554 0.00653 -0.00962 -0.01422 0.00002 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 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 81 82 83 84 85 86 87 88 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 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 0.97490 1.01122 1.10136 0.90297 1.79971 1.79951 1.78714 0.22744 0.22728 0.22869 0.88590 0.88498 0.72341 0.88567 0.87954 0.60977 0.74388 1.22395 0.97490 1.01122 1.10137 0.90296 1.79974 1.79956 1.78707 0.22744 0.22728 0.22870 0.88622 0.88562 0.72245 0.88614 0.88049 0.60829 1.13106 0.86121 1.03356 0.91288 1.40290 1.08749 1.40766 0.47215 0.30695 0.47264 1.13238 0.85935 0.95996 0.88044 1.04009 1.14688 1.25566 0.24293 0.35688 0.49667 1.13259 0.85907 0.98586 0.84869 1.25623 1.09660 1.00746 0.38203 0.25019 0.35260 1.17485 0.81378 0.75447 0.79488 0.88554 0.68648 0.79040 0.14888 0.12493 0.11377 1.17462 0.81416 0.81238 0.15001 0.87372 0.82676 0.74479 0.04237 0.07292 0.17808 0.46750 0.12904 Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl Cl F O O C C H 0.102664 0.102719 -0.088500 -0.371244 -0.171315 -0.287963 0.310181 0.403458 0.00000 -7.38960655e-01 -3.31658189e-01 -4.35341343e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8783 -0.8430 -0.0001 2.0588 -46.4479 -58.5030 -51.5103 5.1657 0.0024 -0.0057 5.7059 -6.3493 0.6434 5.1657 0.0024 -0.0057 -76.6709 -27.7993 -0.0521 -12.9930 -20.3286 -0.0260 -14.8696 -6.4697 -0.0264 -0.0007 -469.3421 -280.5973 -373.8858 -4.3479 -0.0231 -35.1553 0.0970 0.0195 0.1277 -137.7302 -148.8006 -106.4922 0.0128 -0.0274 -7.8801 0 -1246.690162 3.264E-9 8.256E-4 4.2421614,-4.7205256,0.4783642,3.8406052,0.0017744,-0.004246 C01 [X(C2H1Cl2F1O2)] -0.7389607 -0.3316582 -0.0000435 @ 0.000421522 0.000207485 -0.000511090 0.000416270 0.000201404 0.000521792 0.000034471 0.000520361 -0.000001002 -0.000267156 -0.000253265 -0.000070614 0.000446145 -0.001753862 -0.000111122 -0.001958410 -0.000717188 -0.000093479 0.001649660 0.001987439 0.000271910 -0.000742502 -0.000192374 -0.000006394 145.92460319999998 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4)/CRV:1.3,7.1/rA:8ClClFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000067712 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2HCl2FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.92460319999998 0 1 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4)/CRV:1.3,7.1/rA:8ClClFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6583.inp" -scrdir="/scratch/" chk=000067712-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 000067712 1 2 3 4 5 6 7 8 35 35 19 16 16 12 12 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 3 3 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| 0.002021 0.000827 0.004003 0.002063 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.446907e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 448.9832619907 88 196 88 36 36 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 0 145.92460319999998 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4)/CRV:1.3,7.1/rA:8ClClFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; 0.000000 3.049871 0.000000 2.656595 2.656594 0.000000 3.730656 3.728362 2.566921 0.000000 3.230264 3.229953 3.632517 2.334157 0.000000 1.855371 1.855338 1.406610 2.407225 2.474364 0.000000 2.773655 2.773609 2.461978 1.380655 1.242275 1.552700 0.000000 4.481607 4.478817 3.562407 0.995517 2.438670 3.285859 1.953727 0.000000 C2HCl2FO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 145.92460319999998 AuxInfo=1/0/N:7,6,1,2,3,4,5/E:(3,4)/CRV:1.3,7.1/rA:8ClClFOO1CC3H/rB:;;;;s1s2s3;s4s5s6;s4;/rC:;;;;;;;; 1.8678358 1.5340692 1.3156195 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= 1378 NPrTT= 6703 LenC2= 1274 LenP2D= 4372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 6.86D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -1246.49072918660 -1245.76589594565 0.724833240952 -1246.30922019995 -0.543324254297 -1246.67833961102 -0.369119411073 -1246.68635079338 -0.008011182364 -1246.68843747713 -0.002086683748 -1246.69000823242 -0.001570755295 -1246.69003024332 -0.000022010900 -1246.69007674820 -0.000046504877 -1246.69007872230 -0.000001974102 -1246.69014154403 -0.000062821723 -1246.69014153005 0.000000013978 -1246.69014156842 -0.000000038377 -1246.69014165761 -0.000000089189 -1246.69014168084 -0.000000023226 -1246.69014168090 -0.000000000057 -1246.69014168092 -0.000000000025 -1246.69014168093 -0.000000000007 -1246.69014168 18 1.242835069548e+03 -3.855323533552e+03 9.168150603325e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623266. IVT= 42994 IEndB= 42994 NGot= 939524096 MDV= 931811617 LenX= 931811617 LenY= 931803432 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= 3916 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= 939523924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8581355. 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= 3916 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= 6.93D-15 3.70D-09 XBig12= 7.83D+01 4.61D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.93D-15 3.70D-09 XBig12= 5.77D+01 1.98D+00. 24 vectors produced by pass 2 Test12= 6.93D-15 3.70D-09 XBig12= 2.51D-01 1.83D-01. 24 vectors produced by pass 3 Test12= 6.93D-15 3.70D-09 XBig12= 4.04D-04 5.53D-03. 24 vectors produced by pass 4 Test12= 6.93D-15 3.70D-09 XBig12= 3.13D-07 1.21D-04. 9 vectors produced by pass 5 Test12= 6.93D-15 3.70D-09 XBig12= 1.08D-10 2.38D-06. 3 vectors produced by pass 6 Test12= 6.93D-15 3.70D-09 XBig12= 1.30D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 132 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.972 -0.024 49.964 -4.414 -0.002 41.452 70.793 -0.076 93.073 -14.137 0.005 95.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT96.100S Thu Jun 1 19:20:51 2017 -100.74472 -100.74469 -24.32813 -18.85980 -18.81624 -10.13116 -10.09399 -9.22342 -9.22338 -7.05024 -7.05021 -7.03506 -7.03503 -7.03474 -7.03472 -1.16499 -1.06936 -0.99148 -0.84880 -0.78874 -0.69454 -0.59181 -0.53461 -0.48827 -0.48205 -0.45335 -0.42910 -0.39049 -0.37583 -0.36875 -0.32665 -0.32272 -0.31105 -0.30097 -0.29442 -0.27937 -0.12250 -0.09846 -0.01297 -0.00834 0.01621 0.09132 0.16192 0.21385 0.25263 0.27259 0.30820 0.31677 0.35910 0.40212 0.46101 0.54310 0.54904 0.55642 0.59389 0.60355 0.63609 0.66958 0.69752 0.70453 0.73804 0.76018 0.76777 0.85534 0.88348 0.91521 0.91556 0.93177 0.98053 1.11005 1.51306 1.60337 1.84801 5.82858 5.84686 5.85734 5.86062 5.86768 5.87675 8.55706 8.65325 22.25158 22.41691 41.39139 41.47045 52.91048 217.43174 217.53145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 Cl Cl F O O C C H 0.102611 0.102669 -0.088518 -0.371282 -0.171341 -0.287821 0.310229 0.403452 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl F O O C C 0.102611 0.102669 -0.088518 0.032171 -0.171341 -0.287821 0.310229 0.00000 -7.96390168e-01 -2.45698346e-04 1.48141758e-01 4.79717839e+01 -2.42159728e-02 4.99637482e+01 -4.41380034e+00 -2.00363061e-03 4.14518634e+01 -29.1242 -16.0142 -12.4548 -4.1740 0.0016 0.0022 0.0024 173.5835 198.7814 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 -28.4619 173.5765 198.7795 249.9978 328.5072 341.3616 391.3172 508.0702 561.0820 604.2933 671.1712 782.5465 891.9640 1018.7627 1069.3046 1318.3129 1664.9930 3525.3135 10.3909 13.7726 19.9826 16.0206 12.1892 20.9681 18.3751 15.3089 1.8096 4.3699 2.4561 11.7561 12.6227 11.8826 2.4268 2.3816 11.1515 1.0645 0.0050 0.2445 0.4652 0.5899 0.7750 1.4396 1.6578 2.3283 0.3357 0.9402 0.6519 4.2416 5.9169 7.2662 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