Gaussian 09 GINC-KIMIK2069 CBGUSER 000146586 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.1185 0 1 AuxInfo=1/0/N:4,5,3,6,2,1/E:(1,2)/CRV:3.3,5.3/rA:16SC3C3CCCHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30390.inp" -scrdir="/scratch/" chk=000146586.chk nprocshared=4 mem=3GB #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 000146586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 16 3 4 5 6 7 8 9 10 11 12 13 14 15 1.812 1.341 1.3469 1.5027 1.5055 1.497 1.0896 1.0946 1.095 1.0946 1.0952 1.0915 1.0958 1.0952 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 6 3 3 4 2 2 6 2 2 2 8 8 9 2 2 2 11 11 12 1 1 1 3 3 14 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 16 4 5 5 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 3 14 15 14 15 15 96.5116 125.1561 120.4558 114.386 127.7455 117.4003 114.8537 110.4389 111.5749 110.4068 107.7999 108.7084 107.8055 109.8643 114.8962 109.7259 107.7587 108.0059 106.3303 109.92 108.5698 109.9159 109.0942 112.9087 106.2854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 16 16 16 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 7 7 7 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 14 15 6 7 6 7 8 9 10 8 9 10 11 12 13 11 12 13 1 14 15 1 14 15 -178.3371 -59.0757 56.7961 -179.9973 0.2685 -0.5686 179.6972 -119.5188 0.3603 120.225 61.0219 -179.099 -59.2343 -112.6049 9.0773 128.7942 66.8823 -171.4355 -51.7187 -90.8302 150.2297 32.2961 88.9097 -30.0304 -147.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 75 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8670 LenC2= 1780 LenP2D= 6357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.29D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00303 0.00701 0.00713 0.01334 0.01639 0.02817 0.05012 0.06363 0.06897 0.07080 0.07283 0.07342 0.10155 0.13818 0.15560 0.15978 0.15999 0.16000 0.16032 0.16063 0.16189 0.16431 0.18300 0.22142 0.22687 0.25393 0.25808 0.26596 0.32061 0.32688 0.33130 0.34167 0.34221 0.34236 0.34283 0.34388 0.34442 0.34594 0.34825 0.36544 0.57511 RFO step: Lambda=-8.24261777D-07. 1 2 3 0.00283164 0.00000646 0.00000000 0.00000626 0.00000170 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 3.65246 2.62474 2.58244 2.87103 2.86783 2.83551 2.07721 2.09413 2.08523 2.09381 2.09407 2.08168 2.09313 2.08289 2.07858 1.68467 2.10428 2.17401 2.00489 2.21576 2.06114 2.00600 1.93394 1.95370 1.93740 1.88693 1.86000 1.88843 1.93076 1.97842 1.92352 1.88843 1.86062 1.87750 1.89890 1.85324 1.88105 1.93617 1.97754 1.91189 -2.82414 -0.73920 1.30827 -3.13881 0.03044 0.00719 -3.10675 -2.08337 0.02448 2.13666 1.05423 -3.12111 -1.00893 -2.06928 0.05541 2.16068 1.07649 -3.08200 -0.97673 -1.79325 2.45747 0.29859 1.32144 -0.71103 -2.86991 -0.00027 0.00014 0.00011 0.00007 -0.00004 0.00026 -0.00003 0.00004 -0.00001 0.00008 0.00004 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00025 0.00020 0.00005 -0.00008 0.00006 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00003 -0.00005 0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00004 0.00000 -0.00005 0.00001 -0.00002 -0.00002 0.00003 0.00004 0.00004 0.00003 0.00003 -0.00005 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00270 0.00092 0.00004 0.00026 0.00020 0.00101 0.00006 0.00018 0.00006 0.00024 0.00013 0.00014 0.00004 0.00021 0.00026 0.00026 -0.00055 0.00030 0.00025 -0.00043 0.00048 -0.00003 0.00016 0.00006 0.00007 0.00008 -0.00041 0.00002 0.00005 -0.00052 -0.00010 0.00019 -0.00007 0.00050 0.00014 0.00158 0.00132 -0.00086 -0.00135 -0.00054 0.00246 0.00239 0.00320 0.00149 0.00070 0.00086 0.00006 -0.00244 -0.00218 -0.00206 -0.00185 -0.00160 -0.00148 -0.00001 -0.00010 0.00011 -0.00061 -0.00070 -0.00049 -0.00118 -0.00269 -0.00028 -0.00040 -0.00190 0.00051 -0.00030 -0.00020 0.00010 0.00007 -0.00026 0.00032 -0.00011 -0.00002 -0.00005 0.00007 0.00002 -0.00009 -0.00001 0.00000 -0.00011 0.00026 -0.00056 0.00061 -0.00005 0.00002 -0.00003 0.00000 0.00018 -0.00024 -0.00005 0.00026 -0.00015 0.00001 0.00017 0.00031 -0.00029 -0.00001 -0.00010 -0.00011 -0.00004 -0.00040 -0.00032 0.00025 0.00028 0.00015 -0.00262 -0.00256 -0.00274 0.00071 0.00105 0.00054 0.00087 -0.00305 -0.00276 -0.00295 -0.00289 -0.00261 -0.00279 -0.00068 -0.00034 -0.00048 -0.00084 -0.00050 -0.00064 -0.00153 -0.00117 -0.00178 -0.00186 -0.00150 -0.00211 -0.00300 0.00072 0.00014 0.00033 -0.00006 0.00132 -0.00006 0.00017 0.00000 0.00031 0.00015 0.00005 0.00004 0.00021 0.00015 0.00052 -0.00111 0.00091 0.00021 -0.00041 0.00045 -0.00003 0.00034 -0.00018 0.00002 0.00034 -0.00056 0.00003 0.00022 -0.00021 -0.00039 0.00019 -0.00017 0.00039 0.00011 0.00118 0.00100 -0.00062 -0.00107 -0.00040 -0.00016 -0.00018 0.00046 0.00221 0.00174 0.00140 0.00093 -0.00549 -0.00494 -0.00501 -0.00475 -0.00420 -0.00428 -0.00069 -0.00044 -0.00037 -0.00146 -0.00120 -0.00113 -0.00271 -0.00386 -0.00206 -0.00225 -0.00340 -0.00160 3.64946 2.62546 2.58258 2.87136 2.86778 2.83684 2.07715 2.09430 2.08523 2.09411 2.09422 2.08173 2.09317 2.08309 2.07873 1.68519 2.10317 2.17492 2.00510 2.21534 2.06159 2.00597 1.93427 1.95352 1.93742 1.88727 1.85944 1.88846 1.93098 1.97820 1.92313 1.88862 1.86045 1.87788 1.89901 1.85442 1.88205 1.93556 1.97647 1.91150 -2.82431 -0.73938 1.30873 -3.13660 0.03218 0.00859 -3.10582 -2.08885 0.01954 2.13165 1.04948 -3.12531 -1.01320 -2.06997 0.05497 2.16031 1.07504 -3.08321 -0.97787 -1.79596 2.45361 0.29653 1.31919 -0.71443 -2.87151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000072 0.008579 0.002832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.395197e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 16 3 4 5 6 7 8 9 10 11 12 13 14 15 1.9328 1.389 1.3666 1.5193 1.5176 1.5005 1.0992 1.1082 1.1035 1.108 1.1081 1.1016 1.1076 1.1022 1.0999 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 6 3 3 4 2 2 6 2 2 2 8 8 9 2 2 2 11 11 12 1 1 1 3 3 14 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 16 4 5 5 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 3 14 15 14 15 15 96.5246 120.5663 124.5614 114.8719 126.9535 118.0944 114.9351 110.8064 111.9388 111.005 108.1131 106.5703 108.1991 110.6243 113.3549 110.2095 108.1992 106.6057 107.5726 108.7989 106.183 107.776 110.9344 113.3047 109.5433 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 16 16 16 4 4 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 7 7 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 6 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 3 14 15 6 7 6 7 8 9 10 8 9 10 11 12 13 11 12 13 1 14 15 1 14 -161.8115 -42.353 74.9583 -179.8403 1.7441 0.412 -178.0036 -119.3681 1.4025 122.4217 60.4029 -178.8265 -57.8073 -118.561 3.1749 123.7979 61.6784 -176.5857 -55.9627 -102.7458 140.8026 17.1078 75.7129 -40.7388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.1185 AuxInfo=1/0/N:4,5,3,6,2,1/E:(1,2)/CRV:3.3,5.3/rA:16SC3C3CCCHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.567403 0.000000 2.715288 1.346939 0.000000 4.864177 1.502693 2.530461 0.000000 3.846765 1.505521 2.477207 2.528405 0.000000 1.812002 2.554205 1.497011 3.950627 3.028622 0.000000 3.229918 2.086181 1.089560 2.726171 3.456946 2.190726 0.000000 5.138870 2.145948 3.233612 1.094621 2.802189 4.568613 3.474245 0.000000 5.091993 2.160351 2.682197 1.094965 3.477720 4.179108 2.418577 1.769163 0.000000 5.700063 2.145563 3.236993 1.094644 2.788096 4.570963 3.482870 1.779074 1.769245 0.000000 4.776414 2.141614 3.143879 2.840344 1.095175 3.691773 4.056101 3.249629 3.820497 2.661413 0.000000 3.265836 2.200310 2.658664 3.495353 1.091453 2.621514 3.741306 3.771583 4.338637 3.829957 1.766310 0.000000 4.282280 2.140368 3.233724 2.723434 1.095847 3.854799 4.124184 2.549138 3.744627 3.044197 1.772641 1.750644 0.000000 2.397255 3.361635 2.124430 4.619273 4.005859 1.095214 2.372313 5.355915 4.645803 5.186406 4.535350 3.638747 4.893286 0.000000 2.414082 2.807417 2.170261 4.284640 2.767858 1.093147 3.057090 4.908947 4.719575 4.710194 3.235162 2.119155 3.687824 1.750977 0.000000 1.341032 4.604670 3.691388 6.003919 4.680153 2.373363 4.220836 6.359192 6.258551 6.739051 5.475273 3.879784 5.212985 2.603974 2.605907 0.000000 5.7755176 1.3611299 1.2734425 -9.88084 -7.67056 -5.69392 -5.68869 -5.67855 -0.75402 -0.71488 -0.63295 -0.62486 -0.56015 -0.46306 -0.42312 -0.41224 -0.38974 -0.37992 -0.35095 -0.34351 -0.32616 -0.31642 -0.29375 -0.28415 -0.20784 -0.19173 -0.01878 0.02162 0.07370 0.09868 0.10675 0.11953 0.13942 0.14050 0.15468 0.16701 0.17837 0.19062 0.20282 0.22035 0.22399 0.24089 0.27223 0.27807 0.29620 0.32875 0.33257 0.34925 0.35937 0.37569 0.40273 0.41430 0.44985 0.47986 0.50893 0.52116 0.57194 0.58284 0.62067 0.66158 0.70509 0.76996 0.87116 0.89131 0.93753 0.96846 0.98759 1.03438 1.07330 1.09180 1.11811 1.13788 1.14746 1.26794 1.29739 1.34528 5.12268 5.15369 5.20467 7.31181 22.38667 22.59227 22.61776 22.65757 22.74123 191.53902 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06605 -9.91937 -9.90856 -9.89090 -9.88625 -9.88084 -7.67056 -5.69392 -5.68869 -5.67855 -0.75402 -0.71488 -0.63295 -0.62486 -0.56015 -0.46306 -0.42312 -0.41224 -0.38974 -0.37992 -0.35095 -0.34351 -0.32616 -0.31642 -0.29375 -0.28415 -0.20784 -0.19173 -0.01878 0.02162 0.07370 0.09868 0.10675 0.11953 0.13942 0.14050 0.15468 0.16701 0.17837 0.19062 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84 85 86 87 88 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74101 1.22742 0.97644 1.01028 1.06837 0.88377 1.79208 1.80996 1.79589 0.21184 0.20987 0.21158 0.62306 0.84037 0.66659 0.42587 0.94698 0.53715 1.17447 0.81411 0.76205 0.33856 0.90531 0.89227 0.75363 -0.07946 -0.16978 0.17563 1.17438 0.81414 0.74547 0.48164 0.88075 0.92462 0.80787 0.01261 0.17532 0.25175 1.17418 0.81431 0.72757 0.71161 0.89473 0.92676 0.92419 0.16972 0.22779 0.21258 1.17417 0.81429 0.72568 0.72110 0.93943 0.88397 0.92427 0.25511 0.14869 0.22075 1.17421 0.81421 0.71561 0.81107 0.88258 0.95296 0.86401 0.16913 0.31834 0.14745 0.52040 0.24340 0.51182 0.26143 0.51418 0.25362 0.51192 0.26632 0.51218 0.26679 0.51630 0.23064 0.51220 0.26356 0.51518 0.20610 0.51564 0.21020 0.51757 0.39624 0.7582 -0.3692 1.5837 1.7942 -41.8069 -45.1529 -47.5343 1.1548 -4.8302 -0.2585 3.0244 -0.3215 -2.7029 1.1548 -4.8302 -0.2585 40.3915 10.2991 14.3167 19.4337 -4.6479 13.1642 20.8399 0.5288 6.3467 -1.3342 -946.9474 -227.0246 -151.2534 15.1297 -38.8636 -7.9036 -0.2287 -35.4265 0.0708 -213.5367 -195.9561 -63.9320 4.6252 -14.9456 -6.4493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.1185 AuxInfo=1/0/N:4,5,3,6,2,1/E:(1,2)/CRV:3.3,5.3/rA:16SC3C3CCCHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.754234 0.000000 2.802909 1.366569 0.000000 4.980212 1.519284 2.507466 0.000000 4.223394 1.517592 2.554133 2.559450 0.000000 1.932797 2.566006 1.500488 3.941482 3.129949 0.000000 3.183143 2.119097 1.099210 2.678517 3.529909 2.202369 0.000000 5.294219 2.175395 3.233291 1.108168 2.840518 4.588209 3.433926 0.000000 5.092563 2.185990 2.631098 1.103457 3.516436 4.130172 2.327941 1.790527 0.000000 5.878044 2.177768 3.252529 1.107995 2.823959 4.603327 3.479195 1.776522 1.791360 0.000000 5.205697 2.171581 3.264582 2.847088 1.108134 3.867120 4.169596 3.236056 3.846789 2.662514 0.000000 3.738808 2.200457 2.732548 3.525736 1.101580 2.729720 3.821330 3.838592 4.369940 3.855507 1.789955 0.000000 4.616274 2.165945 3.287328 2.797163 1.107636 3.921224 4.168636 2.625964 3.818843 3.132458 1.776617 1.782441 0.000000 2.477514 3.372044 2.155966 4.608294 4.063511 1.102216 2.461140 5.386527 4.610962 5.188884 4.647781 3.678996 4.941784 0.000000 2.498732 2.776037 2.183398 4.277327 2.779558 1.099937 3.116002 4.883881 4.702316 4.779707 3.407900 2.069610 3.625896 1.798850 0.000000 1.388954 4.839357 3.777914 6.156669 5.192438 2.504992 4.128964 6.578443 6.246265 6.968677 6.068751 4.514917 5.706601 2.572026 2.852844 0.000000 5.5656034 1.2592982 1.1758352 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= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8670 LenC2= 1770 LenP2D= 6288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.32D-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= 16 MxSgA2= 16. 1 Closed 1 0 1 -594.032054387233 -594.083343408806 -0.051289021573 -594.193798258924 -0.110454850118 -594.194430450455 -0.000632191531 -594.196029605957 -0.001599155502 -594.196027947284 0.000001658673 -594.196043108320 -0.000015161036 -594.196132765790 -0.000089657470 -594.196132841926 -0.000000076136 -594.196132833777 0.000000008149 -594.196132876961 -0.000000043185 -594.196132882357 -0.000000005396 -594.196132882419 -0.000000000061 -594.196132882429 -0.000000000011 -594.196132882421 0.000000000008 -594.196132882 15 5.924263080867e+02 -1.967136452529e+03 4.974485815322e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 402653184 MDV= 394940829 LenX= 394940829 LenY= 394932644 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. 2.98292398e-01 -1.45270972e-01 6.23072920e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002673516 -0.000652790 -0.039686791 -0.000851158 -0.018493000 0.001509137 -0.001874910 0.017759494 0.001702824 -0.006694952 0.008831663 0.001822776 0.002324026 -0.003748984 -0.002773606 0.013233232 0.005703001 0.026671755 -0.001178797 0.007320896 -0.001866770 0.004099247 -0.003502403 -0.005996860 0.000114040 0.006492500 -0.000362872 0.007180754 -0.003071754 0.003172521 0.006542165 -0.004169533 0.004873433 -0.006865237 0.000075900 0.001236385 0.004849565 -0.004336335 -0.004969661 -0.001809332 0.004882869 0.003137026 0.003180326 -0.006272635 0.001827461 -0.019575453 -0.006818889 0.009703242 0.039686791 0.009543574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -594.203736589559 -594.204128991896 -0.000392402337 -594.204130079747 -0.000001087851 -594.204130301620 -0.000000221873 -594.204126478467 0.000003823152 -594.204126448700 0.000000029767 -594.204126497014 -0.000000048314 -594.204126621311 -0.000000124297 -594.204126624015 -0.000000002704 -594.204126624029 -0.000000000014 -594.204126624038 -0.000000000010 -594.204126624 11 5.919936462649e+02 -1.951792052272e+03 4.900422968442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 402653184 MDV= 394940829 LenX= 394940829 LenY= 394932644 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.068504 -9.928307 -9.915945 -9.897504 -9.891316 -9.890130 -7.670013 -5.693504 -5.688873 -5.678292 -0.744219 -0.698599 -0.627028 -0.625654 -0.558822 -0.465052 -0.420570 -0.402322 -0.386088 -0.372128 -0.350394 -0.340885 -0.328109 -0.316764 -0.297623 -0.285125 -0.208158 -0.191464 -0.031480 0.007849 0.049391 0.092101 0.102256 0.114214 0.131059 0.137833 0.153671 0.161091 0.170946 0.184335 0.198591 0.212942 0.225225 0.238502 0.267811 0.275904 0.288736 0.325224 0.335942 0.348203 0.361099 0.374131 0.396787 0.411208 0.444814 0.473236 0.495635 0.513948 0.575459 0.578313 0.608597 0.652203 0.691890 0.766288 0.860434 0.871115 0.931440 0.962089 0.980929 1.015012 1.056934 1.078599 1.109738 1.121367 1.154248 1.255391 1.302200 1.327410 5.120807 5.148249 5.184179 7.294469 22.377043 22.580308 22.607233 22.647621 22.724691 191.513919 121.096368 15.957868 15.958432 15.956420 15.956192 15.956425 18.391755 17.451898 17.459130 17.474034 1.480860 1.664195 1.803158 1.411089 1.639762 1.270838 1.014912 1.103687 0.958144 1.256028 1.156632 1.006365 1.106933 1.314491 1.357405 1.726459 1.279573 1.787772 1.686073 1.470097 1.752512 1.062737 1.088750 1.073705 1.008728 1.001070 1.045129 0.958071 1.157247 1.048449 1.175494 1.009165 1.193174 1.316713 1.235040 1.410438 1.148721 1.589000 1.565365 1.557195 1.315615 2.273220 1.736959 1.548490 1.761399 1.919343 2.640268 2.678898 2.719919 3.123271 2.408628 2.493744 2.226824 2.431064 2.882344 2.621881 3.183536 3.099442 3.163119 2.541222 2.624192 2.579335 2.616638 2.597157 2.572255 2.593876 2.734711 2.626900 13.844494 13.883232 13.875248 29.652911 57.408779 57.404657 57.378102 57.398723 57.390565 495.022590 5.919936462649D+02 PT306.300S 2017-07-20T19:45:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S C C C C C H H H H H H H H H H 0.021481 0.433221 -0.268541 -0.783443 -0.807460 -0.849576 0.236208 0.226752 0.232198 0.221762 0.221028 0.253052 0.224238 0.278726 0.274162 0.086191 0.00000 -9.89013 -7.67001 -5.69350 -5.68887 -5.67829 -0.74422 -0.69860 -0.62703 -0.62565 -0.55882 -0.46505 -0.42057 -0.40232 -0.38609 -0.37213 -0.35039 -0.34088 -0.32811 -0.31676 -0.29762 -0.28512 -0.20816 -0.19146 -0.03148 0.00785 0.04939 0.09210 0.10226 0.11421 0.13106 0.13783 0.15367 0.16109 0.17095 0.18434 0.19859 0.21294 0.22522 0.23850 0.26781 0.27590 0.28874 0.32522 0.33594 0.34820 0.36110 0.37413 0.39679 0.41121 0.44481 0.47324 0.49563 0.51395 0.57546 0.57831 0.60860 0.65220 0.69189 0.76629 0.86043 0.87112 0.93144 0.96209 0.98093 1.01501 1.05693 1.07860 1.10974 1.12137 1.15425 1.25539 1.30220 1.32741 5.12081 5.14825 5.18418 7.29447 22.37704 22.58031 22.60723 22.64762 22.72469 191.51392 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.06850 -9.92831 -9.91595 -9.89750 -9.89132 -9.89013 -7.67001 -5.69350 -5.68887 -5.67829 -0.74422 -0.69860 -0.62703 -0.62565 -0.55882 -0.46505 -0.42057 -0.40232 -0.38609 -0.37213 -0.35039 -0.34088 -0.32811 -0.31676 -0.29762 -0.28512 -0.20816 -0.19146 -0.03148 0.00785 0.04939 0.09210 0.10226 0.11421 0.13106 0.13783 0.15367 0.16109 0.17095 0.18434 0.19859 0.21294 0.22522 0.23850 0.26781 0.27590 0.28874 0.32522 0.33594 0.34820 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74105 1.22735 0.97730 1.00992 1.07140 0.89829 1.78866 1.81235 1.79440 0.21255 0.20999 0.21221 0.57488 0.86396 0.64056 0.39054 1.04341 0.57414 1.17452 0.81413 0.76225 0.35895 0.89888 0.88240 0.74830 -0.05698 -0.18084 0.17820 1.17442 0.81416 0.74822 0.48870 0.87494 0.91675 0.80253 -0.00242 0.16750 0.25229 1.17423 0.81433 0.72598 0.72487 0.89214 0.91544 0.91467 0.17981 0.22177 0.21460 1.17421 0.81432 0.72367 0.73114 0.93126 0.87628 0.92000 0.24597 0.15125 0.21932 1.17435 0.81419 0.71714 0.82005 0.85426 0.94984 0.82849 0.16541 0.28589 0.16100 0.51509 0.25308 0.50695 0.27092 0.51121 0.25803 0.50730 0.27529 0.50692 0.27220 0.51250 0.25427 0.50686 0.26727 0.51016 0.22395 0.51306 0.22612 0.49500 0.41809 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S C C C C C H H H H H H H H H H -0.042967 0.420188 -0.237099 -0.777829 -0.787409 -0.770635 0.231829 0.222137 0.230761 0.217419 0.220883 0.233233 0.225874 0.265886 0.260821 0.086907 0.00000 3.95512295e-01 -1.16735678e-01 6.45930297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0053 -0.2967 1.6418 1.9479 -42.0838 -45.4262 -47.8668 -0.1981 -5.2495 -0.2366 3.0418 -0.3006 -2.7412 -0.1981 -5.2495 -0.2366 43.8845 6.4771 16.2637 23.4805 -0.8801 15.2268 22.8080 -0.2322 7.0795 -1.0969 -1010.1458 -233.4747 -160.8086 14.8679 -56.3137 14.3433 9.5589 -51.2147 11.4900 -236.3893 -213.6964 -66.8681 6.1655 -21.6496 0.3142 0 -594.2041266 7.385E-9 1.34E-4 2.2614884,-0.2234638,-2.0380247,-0.1473003,-3.9028904,-0.1759304 C01 [X(C5H10S1)] 0.3955123 -0.1167357 0.6459303 @ 0.000301252 0.000035296 0.000148140 -0.000098567 -0.000412832 0.000012975 0.000260300 0.000399986 -0.000088744 -0.000094080 0.000189473 -0.000010767 -0.000018435 0.000013730 -0.000028771 -0.000448018 -0.000133594 -0.000137113 -0.000026434 -0.000037093 -0.000021176 0.000072672 -0.000050362 -0.000002280 -0.000025910 -0.000008837 0.000009246 0.000080957 -0.000014913 0.000037263 0.000044452 -0.000030806 0.000003941 -0.000010852 0.000023029 -0.000004031 0.000026059 0.000030527 -0.000013129 0.000015833 0.000013416 0.000031744 0.000048563 -0.000007739 0.000003112 -0.000127791 -0.000009281 0.000059589 92.1185 AuxInfo=1/0/N:4,5,3,6,2,1/E:(1,2)/CRV:3.3,5.3/rA:16SC3C3CCCHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000146586 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.1185 0 1 AuxInfo=1/0/N:4,5,3,6,2,1/E:(1,2)/CRV:3.3,5.3/rA:16SC3C3CCCHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30879.inp" -scrdir="/scratch/" chk=000146586-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 000146586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000396 0.000128 0.059649 0.013192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.952590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 275.5519832109 88 196 88 28 28 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.1185 AuxInfo=1/0/N:4,5,3,6,2,1/E:(1,2)/CRV:3.3,5.3/rA:16SC3C3CCCHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 3.754233 0.000000 2.802909 1.366569 0.000000 4.980212 1.519285 2.507465 0.000000 4.223393 1.517592 2.554132 2.559450 0.000000 1.932797 2.566006 1.500488 3.941482 3.129950 0.000000 3.183143 2.119097 1.099210 2.678517 3.529909 2.202369 0.000000 5.294218 2.175395 3.233291 1.108168 2.840518 4.588209 3.433926 0.000000 5.092562 2.185990 2.631099 1.103457 3.516437 4.130173 2.327941 1.790527 0.000000 5.878044 2.177769 3.252529 1.107995 2.823960 4.603328 3.479195 1.776522 1.791360 0.000000 5.205697 2.171582 3.264582 2.847088 1.108135 3.867121 4.169596 3.236056 3.846790 2.662514 0.000000 3.738808 2.200457 2.732548 3.525736 1.101579 2.729720 3.821330 3.838592 4.369940 3.855507 1.789956 0.000000 4.616274 2.165945 3.287327 2.797163 1.107636 3.921224 4.168635 2.625964 3.818844 3.132458 1.776618 1.782441 0.000000 2.477514 3.372044 2.155966 4.608294 4.063511 1.102215 2.461140 5.386527 4.610963 5.188884 4.647781 3.678996 4.941784 0.000000 2.498732 2.776038 2.183398 4.277327 2.779558 1.099937 3.116002 4.883881 4.702316 4.779708 3.407900 2.069611 3.625896 1.798849 0.000000 1.388954 4.839357 3.777915 6.156670 5.192438 2.504993 4.128964 6.578443 6.246266 6.968678 6.068752 4.514918 5.706601 2.572026 2.852844 0.000000 C5H10S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.1185 AuxInfo=1/0/N:4,5,3,6,2,1/E:(1,2)/CRV:3.3,5.3/rA:16SC3C3CCCHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; 5.5656021 1.2592984 1.1758354 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= 1830 NPrTT= 8670 LenC2= 1770 LenP2D= 6288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.32D-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= 16 MxSgA2= 16. 1 Closed 1 0 1 -594.047749771186 -594.092648133188 -0.044898362001 -594.200207065369 -0.107558932181 -594.200746512845 -0.000539447476 -594.204051435554 -0.003304922710 -594.204061540467 -0.000010104912 -594.204093051072 -0.000031510606 -594.204093897627 -0.000000846555 -594.204128571608 -0.000034673982 -594.204128709775 -0.000000138167 -594.204128705931 0.000000003844 -594.204128713828 -0.000000007897 -594.204128714711 -0.000000000883 -594.204128714761 -0.000000000049 -594.204128714763 -0.000000000003 -594.204128714767 -0.000000000004 -594.204128715 16 5.919936901765e+02 -1.951792146886e+03 4.900423447841e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623850. IVT= 43018 IEndB= 43018 NGot= 402653184 MDV= 394940681 LenX= 394940681 LenY= 394932496 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8612921. 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.29D-15 1.96D-09 XBig12= 1.68D+02 9.65D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.29D-15 1.96D-09 XBig12= 3.19D+01 1.43D+00. 48 vectors produced by pass 2 Test12= 3.29D-15 1.96D-09 XBig12= 4.43D-02 3.63D-02. 48 vectors produced by pass 3 Test12= 3.29D-15 1.96D-09 XBig12= 7.20D-06 5.45D-04. 20 vectors produced by pass 4 Test12= 3.29D-15 1.96D-09 XBig12= 2.12D-10 3.03D-06. 3 vectors produced by pass 5 Test12= 3.29D-15 1.96D-09 XBig12= 1.04D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 215 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.577 -3.418 57.844 3.875 -0.108 57.641 173.605 -15.072 89.773 8.967 -1.650 98.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT204.800S 2017-07-20T19:45:58.000+02:00 -88.06850 -9.92831 -9.91595 -9.89751 -9.89132 -9.89013 -7.67001 -5.69350 -5.68887 -5.67829 -0.74422 -0.69860 -0.62703 -0.62565 -0.55882 -0.46505 -0.42057 -0.40232 -0.38609 -0.37213 -0.35040 -0.34088 -0.32811 -0.31676 -0.29762 -0.28513 -0.20816 -0.19146 -0.03148 0.00786 0.04939 0.09210 0.10225 0.11421 0.13106 0.13783 0.15367 0.16108 0.17094 0.18433 0.19860 0.21294 0.22522 0.23849 0.26781 0.27591 0.28871 0.32523 0.33594 0.34819 0.36112 0.37413 0.39680 0.41118 0.44482 0.47327 0.49563 0.51396 0.57546 0.57831 0.60857 0.65221 0.69188 0.76626 0.86044 0.87112 0.93144 0.96209 0.98094 1.01501 1.05693 1.07860 1.10973 1.12136 1.15424 1.25539 1.30218 1.32741 5.12086 5.14826 5.18419 7.29449 22.37704 22.58031 22.60723 22.64762 22.72469 191.51393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S C C C C C H H H H H H H H H H -0.042958 0.420204 -0.237081 -0.777867 -0.787418 -0.770673 0.231833 0.222137 0.230770 0.217420 0.220897 0.233226 0.225886 0.265902 0.260818 0.086904 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S C C C C C 0.043946 0.420204 -0.005248 -0.107541 -0.107410 -0.243952 0.00000 -4.48885615e-01 2.28046495e-01 5.77722757e-01 1.04577246e+02 -3.41765815e+00 5.78437819e+01 3.87523622e+00 -1.08456108e-01 5.76407156e+01 -7.8786 -0.0035 -0.0027 -0.0018 7.5804 11.8744 41.0119 102.8334 119.4032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7992 102.7062 119.3821 181.3895 200.9224 294.7239 317.2281 380.8545 454.0065 506.7814 628.9536 745.5435 821.8409 881.0131 924.7726 948.6232 992.7100 1019.5785 1082.9162 1122.4624 1144.1945 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