Gaussian 09 GINC-KIMIK2030 CBGUSER 000077536 EM64L-G09RevD.01 9-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 135.0236 0 1 AuxInfo=1/0/N:6,5,4,1,2,3/E:(4,5)/CRV:1.3,2.3/rA:12ClClSiCC3C3HHHHHH/rB:;s1s2;s3;s4;s5;s4;s4;s3;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11674.inp" -scrdir="/scratch/" chk=000077536.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 000077536 1 2 3 4 5 6 7 8 9 10 11 12 35 35 28 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 4 4 5 5 6 6 3 3 4 9 5 7 8 6 10 11 12 2.0349 2.0348 1.8666 1.4852 1.5017 1.0963 1.0969 1.3386 1.0878 1.0845 1.0843 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 1 1 1 2 2 4 3 3 3 5 5 7 4 4 6 5 5 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 2 4 9 4 9 9 5 7 8 7 8 8 6 10 10 11 12 12 106.4244 109.6124 109.1456 109.6017 109.1848 112.6761 114.1146 108.9416 108.9262 107.9848 110.3334 106.2331 123.9905 117.7302 118.2591 120.4175 121.5713 118.0112 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 1 1 1 2 2 2 9 9 9 3 3 7 7 8 8 4 4 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 5 7 8 5 7 8 5 7 8 6 10 6 10 6 10 11 12 11 12 178.2233 -61.0279 54.447 61.7664 -177.4848 -62.0099 -60.0264 60.7224 176.1973 -117.38 64.2874 121.3398 -56.9927 5.6349 -172.6977 -179.1837 0.9015 -0.8593 179.2259 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 58 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8142 LenC2= 1696 LenP2D= 5397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.31D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00157 0.01833 0.02915 0.03299 0.04503 0.05391 0.06115 0.06476 0.08669 0.12399 0.12653 0.15915 0.15988 0.16005 0.17485 0.18072 0.18825 0.21591 0.22147 0.22863 0.24309 0.29750 0.32712 0.34015 0.34385 0.35173 0.35468 0.36114 0.59340 RFO step: Lambda=-1.77689819D-08. 1 2 0.00105757 0.00000045 0.00000032 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 4.14779 4.13898 3.60139 2.82840 2.86325 2.09105 2.08665 2.56587 2.07824 2.06975 2.07195 1.89946 1.90676 1.87792 1.89863 1.87230 2.00630 1.93080 1.87523 1.88636 1.94057 1.94786 1.88027 2.17716 2.02717 2.07877 2.11590 2.12611 2.04118 -2.87359 -0.75238 1.27224 1.33827 -2.82371 -0.79909 -0.76099 1.36022 -2.89835 -1.74991 1.37746 2.45107 -0.70474 0.35111 -2.80471 3.13060 -0.00943 0.00361 -3.13641 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00024 -0.00001 -0.00001 -0.00003 0.00002 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00024 0.00014 0.00010 -0.00008 0.00005 0.00037 -0.00002 -0.00015 0.00000 -0.00011 -0.00009 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00021 0.00041 0.00022 0.00026 0.00046 0.00026 0.00024 0.00044 0.00025 -0.00109 -0.00111 -0.00131 -0.00132 -0.00111 -0.00113 -0.00009 -0.00001 -0.00007 0.00001 0.00007 -0.00001 0.00002 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00015 -0.00015 -0.00009 0.00004 -0.00001 0.00007 0.00004 -0.00015 0.00004 0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00029 0.00026 0.00018 0.00017 0.00015 0.00006 0.00011 0.00008 0.00000 -0.00029 -0.00011 -0.00016 0.00002 -0.00018 -0.00001 0.00031 0.00008 0.00012 -0.00011 0.00017 -0.00025 0.00001 0.00002 -0.00006 0.00004 0.00004 0.00000 0.00001 0.00001 0.00001 0.00017 -0.00038 0.00004 0.00015 -0.00009 0.00012 0.00041 -0.00017 -0.00012 0.00003 -0.00006 -0.00011 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00050 0.00068 0.00040 0.00043 0.00060 0.00032 0.00035 0.00052 0.00025 -0.00138 -0.00122 -0.00146 -0.00130 -0.00130 -0.00114 0.00022 0.00006 0.00006 -0.00010 4.14795 4.13873 3.60141 2.82842 2.86319 2.09109 2.08669 2.56586 2.07825 2.06976 2.07196 1.89963 1.90638 1.87797 1.89878 1.87222 2.00642 1.93121 1.87506 1.88624 1.94060 1.94780 1.88016 2.17713 2.02719 2.07878 2.11593 2.12610 2.04116 -2.87309 -0.75170 1.27264 1.33869 -2.82310 -0.79876 -0.76064 1.36074 -2.89810 -1.75130 1.37623 2.44961 -0.70604 0.34981 -2.80584 3.13082 -0.00936 0.00367 -3.13651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.002804 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.443251e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 4 4 5 5 6 6 3 3 4 9 5 7 8 6 10 11 12 2.1949 2.1903 1.9058 1.4967 1.5152 1.1065 1.1042 1.3578 1.0998 1.0953 1.0964 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 2 2 4 3 3 3 5 5 7 4 4 6 5 5 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 2 4 9 4 9 9 5 7 8 7 8 8 6 10 10 11 12 12 108.8312 109.2495 107.597 108.7834 107.275 114.9527 110.6268 107.4429 108.0804 111.1865 111.604 107.7318 124.742 116.1486 119.1046 121.2319 121.8172 116.9508 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 1 1 1 2 2 2 9 9 9 3 3 7 7 8 8 4 4 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 5 7 8 5 7 8 5 7 8 6 10 6 10 6 10 11 12 11 -164.6445 -43.1079 72.8941 76.677 -161.7864 -45.7844 -43.6017 77.9349 -166.0631 -100.2627 78.9226 140.4359 -40.3788 20.1169 -160.6978 179.37 -0.54 0.2071 -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 0 135.0236 AuxInfo=1/0/N:6,5,4,1,2,3/E:(4,5)/CRV:1.3,2.3/rA:12ClClSiCC3C3HHHHHH/rB:;s1s2;s3;s4;s5;s4;s4;s3;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 3.259252 0.000000 2.034876 2.034819 0.000000 3.189827 3.189569 1.866647 0.000000 4.561901 3.615360 2.833739 1.501718 0.000000 5.521445 4.105499 3.866567 2.508922 1.338613 0.000000 3.356501 4.142648 2.452538 1.096345 2.115144 3.197490 0.000000 3.298400 3.365040 2.452681 1.096858 2.145456 2.634569 1.754251 0.000000 2.885978 2.886605 1.485187 2.797807 3.346520 4.548983 3.062013 3.688338 0.000000 5.015197 4.082599 3.175260 2.226833 1.087826 2.086656 2.535000 3.107582 3.182064 0.000000 6.509335 4.830545 4.736267 3.491604 2.106639 1.084470 4.093446 3.714581 5.209711 2.402869 0.000000 5.530761 4.172291 4.137364 2.764655 2.118391 1.084339 3.516471 2.435140 5.100598 3.066736 1.859141 0.000000 2.6563030 1.1400381 0.8645082 -9.90153 -9.19124 -9.18908 -7.01380 -7.01169 -7.00425 -7.00390 -7.00199 -7.00177 -5.15449 -3.56778 -3.56469 -3.56069 -0.80308 -0.76774 -0.73732 -0.64382 -0.52071 -0.49608 -0.43769 -0.40875 -0.39152 -0.37321 -0.36871 -0.34362 -0.32550 -0.30317 -0.29535 -0.28591 -0.28415 -0.23763 -0.04443 -0.01393 -0.00142 0.03591 0.07043 0.10545 0.11561 0.12540 0.15260 0.16616 0.20904 0.24148 0.25709 0.27071 0.28216 0.28747 0.30411 0.32729 0.34460 0.36347 0.36936 0.40613 0.45200 0.54249 0.57192 0.59784 0.59955 0.67125 0.69620 0.71497 0.72330 0.73732 0.83132 0.86396 0.90747 0.91307 0.99283 1.01438 1.06672 1.17702 1.22186 1.34523 4.71426 4.74914 4.82149 5.35401 5.86038 5.87438 5.89929 5.90134 5.93620 5.95659 8.65407 8.72312 22.38885 22.59321 22.68049 142.70510 217.52260 217.61247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70892 -100.70681 -65.52796 -9.92324 -9.91479 -9.90153 -9.19124 -9.18908 -7.01380 -7.01169 -7.00425 -7.00390 -7.00199 -7.00177 -5.15449 -3.56778 -3.56469 -3.56069 -0.80308 -0.76774 -0.73732 -0.64382 -0.52071 -0.49608 -0.43769 -0.40875 -0.39152 -0.37321 -0.36871 -0.34362 -0.32550 -0.30317 -0.29535 -0.28591 -0.28415 -0.23763 -0.04443 -0.01393 -0.00142 0.03591 0.07043 0.10545 0.11561 0.12540 0.15260 0.16616 0.20904 0.24148 0.25709 0.27071 0.28216 0.28747 0.30411 0.32729 0.34460 0.36347 0.36936 0.40613 0.45200 0.54249 0.57192 0.59784 0.59955 0.67125 0.69620 0.71497 0.72330 0.73732 0.83132 0.86396 0.90747 0.91307 0.99283 1.01438 1.06672 1.17702 1.22186 1.34523 4.71426 4.74914 4.82149 5.35401 5.86038 5.87438 5.89929 5.90134 5.93620 5.95659 8.65407 8.72312 22.38885 22.59321 22.68049 142.70510 217.52260 217.61247 0.39718 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.11683 0.00046 0.00155 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.02335 -0.02487 -0.00319 -0.00442 0.00476 -0.00969 0.00075 -0.00336 0.00531 0.00429 -0.00408 0.00115 0.00043 -0.00051 0.00007 0.00023 0.00015 0.00011 -0.00511 -0.00250 0.00902 -0.00301 0.00143 -0.00060 -0.00142 -0.00057 0.00103 -0.00110 0.00135 -0.00452 -0.00154 -0.00154 -0.00197 -0.00439 0.00012 0.00314 0.00104 0.00080 -0.00253 -0.00325 -0.00370 0.00045 -0.00205 0.01804 0.00283 0.00492 0.00195 -0.00320 -0.00325 -0.00169 -0.02144 0.00645 0.00088 0.01169 0.00086 0.00509 -0.00119 -0.00234 -0.00662 -0.00243 -0.00275 -0.00329 -0.00143 0.00181 -0.00047 -0.00023 0.00005 -0.00054 -0.00443 -0.00417 0.08207 0.07424 -0.00009 0.00016 -0.00005 -0.00165 -1.12034 -1.02064 0.67118 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.32923 0.00128 0.00441 0.00000 -0.00012 -0.00007 0.00000 0.00000 0.00004 -0.00013 -0.00009 0.00001 0.07018 -0.07482 -0.00960 -0.01333 0.01439 -0.02930 0.00227 -0.01019 0.01610 0.01301 -0.01233 0.00348 0.00129 -0.00147 0.00016 0.00076 0.00047 0.00036 -0.01574 -0.00756 0.02769 -0.00913 0.00440 -0.00153 -0.00440 -0.00184 0.00334 -0.00310 0.00384 -0.01343 -0.00462 -0.00435 -0.00575 -0.01321 0.00028 0.00927 0.00311 0.00239 -0.00766 -0.00975 -0.01077 0.00107 -0.00586 0.05250 0.00796 0.01408 0.00553 -0.00900 -0.00924 -0.00483 -0.06161 0.01841 0.00258 0.03313 0.00272 0.01454 -0.00345 -0.00677 -0.01910 -0.00704 -0.01065 -0.01277 -0.00552 0.00725 -0.00182 -0.00090 0.00022 -0.00206 -0.01708 -0.01608 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6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74381 1.22406 0.97378 1.01229 1.06814 0.96943 1.79264 1.79835 1.79854 0.22771 0.22760 0.22752 0.79852 0.86750 0.87086 0.82455 0.91812 0.91852 0.74381 1.22406 0.97381 1.01218 1.07000 0.96434 1.80061 1.78941 1.79948 0.22753 0.22773 0.22750 0.89490 0.76011 0.88212 0.96511 0.75350 0.93602 0.74962 1.22046 0.89585 1.08469 0.88660 0.38730 1.97572 1.97288 1.97984 0.00805 0.00891 0.00594 0.46938 0.44043 0.52915 0.15486 0.12127 0.35087 1.17415 0.81430 0.70524 0.80567 0.89796 0.91962 0.93006 0.14146 0.25061 0.24818 1.17446 0.81420 0.75884 0.42589 0.86178 0.78902 0.93567 0.01188 0.17116 0.07488 1.17444 0.81426 0.75915 0.55966 0.90488 0.78340 0.93497 0.18231 0.23893 0.20287 0.50489 0.22088 0.50664 0.20837 0.49744 0.53850 0.52000 0.24499 0.51719 0.25529 0.51759 0.25228 2.1397 -1.3972 0.9622 2.7306 -62.9424 -62.0516 -55.5160 0.6336 -1.2935 -0.5700 -2.7724 -1.8816 4.6540 0.6336 -1.2935 -0.5700 116.6053 -26.2580 -6.8916 33.8586 4.5409 2.8782 34.8622 -6.4085 -0.7095 -0.5796 -1263.7950 -458.3321 -145.6986 0.6858 2.1347 -6.4295 -5.5104 0.2001 -2.2167 -299.4497 -225.0912 -101.4156 -2.5259 0.5807 -3.5166 0 0 0 0 0 0 0 0 0 0 0 0 135.0236 AuxInfo=1/0/N:6,5,4,1,2,3/E:(4,5)/CRV:1.3,2.3/rA:12ClClSiCC3C3HHHHHH/rB:;s1s2;s3;s4;s5;s4;s4;s3;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 3.566278 0.000000 2.194915 2.190252 0.000000 3.347801 3.334254 1.905776 0.000000 4.688024 3.852935 2.821733 1.515167 0.000000 5.691840 4.046322 3.728097 2.546404 1.357799 0.000000 3.313971 4.269946 2.473997 1.106537 2.175318 3.363663 0.000000 3.598556 3.330208 2.481420 1.104208 2.178763 2.722769 1.785484 0.000000 3.007357 2.997393 1.496725 2.877301 3.239776 4.216767 3.253852 3.741939 0.000000 5.063263 4.571675 3.257988 2.230220 1.099756 2.122670 2.499200 3.119664 3.209949 0.000000 6.664641 4.858380 4.619766 3.540991 2.141357 1.095265 4.260271 3.807004 4.851686 2.460747 0.000000 5.757851 3.795250 3.928554 2.816821 2.148379 1.096431 3.742239 2.561938 4.703825 3.112319 1.868236 0.000000 2.3431757 1.0985998 0.7943716 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= 94 94 94 94 94 MxSgAt= 12 MxSgA2= 12. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8142 LenC2= 1683 LenP2D= 5341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.67D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1326.90362648654 -1326.94736712627 -0.043740639732 -1327.04574943745 -0.098382311177 -1327.05024800788 -0.004498570429 -1327.05531429774 -0.005066289867 -1327.05570385686 -0.000389559114 -1327.05573719039 -0.000033333534 -1327.05573829594 -0.000001105554 -1327.05583885696 -0.000100561019 -1327.05583900142 -0.000000144455 -1327.05583899672 0.000000004694 -1327.05583901325 -0.000000016531 -1327.05583901342 -0.000000000161 -1327.05583901352 -0.000000000106 -1327.05583901352 0.000000000004 -1327.05583901353 -0.000000000017 -1327.05583901 16 1.323464745477e+03 -3.982511654210e+03 9.147960073786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 939524096 MDV= 928635227 LenX= 928635227 LenY= 928625570 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.41823115e-01 -5.49696421e-01 3.78566816e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 14 6 6 6 1 1 1 1 1 1 -0.046001642 -0.027104562 -0.021016063 0.003359064 0.054205518 -0.013724067 0.032335196 -0.021355747 0.034008081 0.007074761 -0.004752219 -0.001576231 -0.007200167 -0.003688070 0.004065334 0.009452079 0.006019296 -0.004676884 -0.004963614 -0.008127418 0.002628122 -0.000511530 0.001014286 -0.005740290 -0.000166585 0.000111622 0.004506054 -0.000756081 -0.001157710 0.008698922 0.007070513 0.003207846 0.000820418 0.000308006 0.001627157 -0.007993395 0.054205518 0.016457383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1327.07339060848 -1327.07340746371 -0.000016855228 -1327.07340749288 -0.000000029174 -1327.07340750735 -0.000000014470 -1327.07340751700 -0.000000009653 -1327.07340751799 -0.000000000993 -1327.07340751801 -0.000000000020 -1327.07340751800 0.000000000010 -1327.07340752 8 1.322831268638e+03 -3.947642340625e+03 8.978020767531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 939524096 MDV= 928635227 LenX= 928635227 LenY= 928625570 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703545 -100.703437 -65.542892 -9.934382 -9.929470 -9.913120 -9.182775 -9.182653 -7.006167 -7.005969 -6.996026 -6.996007 -6.995663 -6.995539 -5.162517 -3.575736 -3.573438 -3.569570 -0.768410 -0.746322 -0.737080 -0.646385 -0.524927 -0.496290 -0.443082 -0.409000 -0.379974 -0.363020 -0.359558 -0.346228 -0.328642 -0.291122 -0.284278 -0.281449 -0.278722 -0.241495 -0.077645 -0.044780 -0.024925 0.014401 0.054264 0.095326 0.105850 0.123392 0.134119 0.167458 0.205116 0.243214 0.257535 0.267638 0.275740 0.284716 0.299508 0.324444 0.331894 0.342776 0.373214 0.389631 0.439877 0.537802 0.543398 0.591563 0.605122 0.685244 0.696664 0.711272 0.721011 0.722845 0.785430 0.866225 0.899845 0.923707 0.977122 0.991581 1.065608 1.148936 1.195322 1.306741 4.706394 4.743336 4.821021 5.357160 5.869678 5.874108 5.895430 5.900751 5.917212 5.935767 8.593371 8.673855 22.382710 22.575306 22.656583 142.676167 217.454809 217.550514 137.017000 137.017007 92.155186 15.957932 15.955905 15.957058 21.397470 21.397466 20.480994 20.481127 20.495887 20.495762 20.496253 20.496295 13.059915 12.097653 12.099809 12.102433 2.757509 3.170056 1.653407 1.531550 1.380816 1.701266 1.020340 1.164850 1.378329 1.652268 1.632239 1.673482 1.212371 2.219349 2.332149 2.100144 2.375489 1.298869 2.360401 1.829315 1.793372 1.352693 1.399304 1.066646 1.050038 1.252705 1.302042 1.358184 0.728958 1.454944 1.406666 1.442191 1.361727 1.435189 1.628320 1.951421 1.732444 1.239934 1.940881 1.785368 2.663127 2.326910 2.458235 3.352513 3.239089 3.235158 3.117060 3.181367 3.230775 3.017950 3.393395 3.239529 3.082036 3.257299 2.568922 2.719353 2.648378 2.616930 2.631500 2.802304 9.695588 9.831311 9.889910 21.544790 16.512784 16.519858 16.514717 16.508686 16.655463 16.489386 34.722300 34.769932 57.396968 57.398285 57.391996 369.647391 561.641233 561.746410 1.322831268638D+03 PT370.700S Fri Jun 9 16:33:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Si C C C H H H H H H -0.261947 -0.252217 0.758153 -0.887252 -0.017789 -0.554870 0.274227 0.284988 -0.035946 0.235019 0.227511 0.230123 0.00000 -9.91312 -9.18278 -9.18265 -7.00617 -7.00597 -6.99603 -6.99601 -6.99566 -6.99554 -5.16252 -3.57574 -3.57344 -3.56957 -0.76841 -0.74632 -0.73708 -0.64638 -0.52493 -0.49629 -0.44308 -0.40900 -0.37997 -0.36302 -0.35956 -0.34623 -0.32864 -0.29112 -0.28428 -0.28145 -0.27872 -0.24149 -0.07765 -0.04478 -0.02493 0.01440 0.05426 0.09533 0.10585 0.12339 0.13412 0.16746 0.20512 0.24321 0.25754 0.26764 0.27574 0.28472 0.29951 0.32444 0.33189 0.34278 0.37321 0.38963 0.43988 0.53780 0.54340 0.59156 0.60512 0.68524 0.69666 0.71127 0.72101 0.72285 0.78543 0.86622 0.89985 0.92371 0.97712 0.99158 1.06561 1.14894 1.19532 1.30674 4.70639 4.74334 4.82102 5.35716 5.86968 5.87411 5.89543 5.90075 5.91721 5.93577 8.59337 8.67386 22.38271 22.57531 22.65658 142.67617 217.45481 217.55051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70355 -100.70344 -65.54289 -9.93438 -9.92947 -9.91312 -9.18278 -9.18265 -7.00617 -7.00597 -6.99603 -6.99601 -6.99566 -6.99554 -5.16252 -3.57574 -3.57344 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-0.04362 -0.05522 0.07472 0.00705 -0.01064 0.00766 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 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74384 1.22403 0.97409 1.01269 1.07118 0.96730 1.79060 1.79670 1.80026 0.22867 0.22838 0.22801 0.76159 0.83846 0.88535 0.84064 0.92709 0.97228 0.74384 1.22403 0.97409 1.01261 1.07253 0.96464 1.80045 1.78913 1.79799 0.22807 0.22866 0.22810 0.88676 0.74423 0.85707 0.98366 0.80989 0.93503 0.74969 1.22037 0.89752 1.08426 0.87816 0.45762 1.97184 1.97064 1.97832 0.01058 0.01083 0.00727 0.41132 0.39961 0.49985 0.17302 0.16263 0.33861 1.17421 0.81432 0.70569 0.81811 0.87596 0.91346 0.92627 0.13338 0.26946 0.25705 1.17449 0.81422 0.75712 0.45247 0.84276 0.82116 0.90340 0.02625 0.14106 0.10227 1.17448 0.81430 0.75906 0.57460 0.88899 0.80542 0.90612 0.18209 0.19912 0.21914 0.50157 0.21262 0.50241 0.20191 0.49066 0.53670 0.51428 0.25346 0.51198 0.26268 0.51138 0.25985 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Si C C C H H H H H H -0.291154 -0.280789 0.777849 -0.887899 -0.035198 -0.523317 0.285812 0.295679 -0.027356 0.232263 0.225337 0.228772 0.00000 1.13614187e+00 -5.31452362e-01 4.40149166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8878 -1.3508 1.1187 3.3787 -64.7764 -62.2951 -56.0074 0.2567 -0.6138 -0.1052 -3.7501 -1.2688 5.0189 0.2567 -0.6138 -0.1052 126.8477 -22.0288 -2.7248 37.7845 8.5915 3.5696 35.2537 -5.4774 1.2985 -3.9685 -1325.9952 -521.3320 -150.5770 -22.4520 23.4462 -25.4967 38.0857 8.5676 38.4438 -317.3841 -236.6619 -111.1590 11.2949 2.5738 -10.3934 0 -1327.0734075 5.016E-9 1.557E-5 -2.7880887,-0.9433074,3.7313961,0.1908467,-0.4563137,-0.0781915 C01 [X(C3H6Cl2Si1)] 1.1361419 -0.5314524 0.4401492 @ -0.000009668 -0.000023043 -0.000007551 0.000010399 -0.000032628 0.000015662 -0.000003840 0.000060871 -0.000028922 0.000021709 0.000015745 0.000023911 -0.000003952 -0.000014638 -0.000005220 0.000000274 -0.000002229 0.000006761 -0.000012648 -0.000006273 -0.000002758 -0.000000767 -0.000001908 -0.000006482 -0.000004869 0.000009283 -0.000002538 -0.000004705 0.000001242 0.000005051 0.000004062 -0.000002851 0.000002125 0.000004005 -0.000003570 -0.000000037 135.0236 AuxInfo=1/0/N:6,5,4,1,2,3/E:(4,5)/CRV:1.3,2.3/rA:12ClClSiCC3C3HHHHHH/rB:;s1s2;s3;s4;s5;s4;s4;s3;s5;s6;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000077536 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H6Cl2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.0236 0 1 AuxInfo=1/0/N:6,5,4,1,2,3/E:(4,5)/CRV:1.3,2.3/rA:12ClClSiCC3C3HHHHHH/rB:;s1s2;s3;s4;s5;s4;s4;s3;s5;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30855.inp" -scrdir="/scratch/" chk=000077536-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 000077536 1 2 3 4 5 6 7 8 9 10 11 12 35 35 28 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 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 (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| 0.000113 0.000029 0.036758 0.013630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.785783e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 399.9355718097 96 204 96 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 135.0236 AuxInfo=1/0/N:6,5,4,1,2,3/E:(4,5)/CRV:1.3,2.3/rA:12ClClSiCC3C3HHHHHH/rB:;s1s2;s3;s4;s5;s4;s4;s3;s5;s6;s6;/rC:;;;;;;;;;;;; 0.000000 3.566278 0.000000 2.194915 2.190252 0.000000 3.347801 3.334254 1.905776 0.000000 4.688024 3.852934 2.821733 1.515166 0.000000 5.691841 4.046322 3.728097 2.546405 1.357799 0.000000 3.313971 4.269946 2.473997 1.106536 2.175318 3.363663 0.000000 3.598556 3.330208 2.481421 1.104209 2.178763 2.722770 1.785484 0.000000 3.007357 2.997393 1.496725 2.877301 3.239777 4.216768 3.253852 3.741939 0.000000 5.063264 4.571676 3.257988 2.230220 1.099756 2.122670 2.499200 3.119664 3.209950 0.000000 6.664641 4.858380 4.619766 3.540991 2.141357 1.095265 4.260271 3.807003 4.851686 2.460748 0.000000 5.757851 3.795250 3.928554 2.816821 2.148379 1.096431 3.742239 2.561938 4.703825 3.112319 1.868236 0.000000 C3H6Cl2Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 135.0236 AuxInfo=1/0/N:6,5,4,1,2,3/E:(4,5)/CRV:1.3,2.3/rA:12ClClSiCC3C3HHHHHH/rB:;s1s2;s3;s4;s5;s4;s4;s3;s5;s6;s6;/rC:;;;;;;;;;;;; 2.3431759 1.0985996 0.7943715 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= 8142 LenC2= 1683 LenP2D= 5341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.67D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1326.92480179538 -1326.92103456417 0.003767231213 -1327.05215974907 -0.131125184899 -1327.06375874861 -0.011598999542 -1327.07189363131 -0.008134882698 -1327.07300871606 -0.001115084755 -1327.07325060610 -0.000241890039 -1327.07325348799 -0.000002881892 -1327.07345214190 -0.000198653907 -1327.07345229672 -0.000000154819 -1327.07345229238 0.000000004337 -1327.07345233747 -0.000000045091 -1327.07345233841 -0.000000000939 -1327.07345233862 -0.000000000206 -1327.07345233865 -0.000000000031 -1327.07345233864 0.000000000004 -1327.07345234 16 1.322831348827e+03 -3.947642514312e+03 8.978021413365e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808380. IVT= 47530 IEndB= 47530 NGot= 402653184 MDV= 391764159 LenX= 391764159 LenY= 391754502 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11765756. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.54D-15 2.56D-09 XBig12= 1.58D+02 7.50D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.54D-15 2.56D-09 XBig12= 1.98D+01 1.01D+00. 36 vectors produced by pass 2 Test12= 5.54D-15 2.56D-09 XBig12= 9.27D-02 5.68D-02. 36 vectors produced by pass 3 Test12= 5.54D-15 2.56D-09 XBig12= 3.55D-05 7.96D-04. 23 vectors produced by pass 4 Test12= 5.54D-15 2.56D-09 XBig12= 7.11D-09 1.11D-05. 3 vectors produced by pass 5 Test12= 5.54D-15 2.56D-09 XBig12= 5.33D-13 1.33D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 170 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.446 11.983 71.034 0.377 -4.896 51.899 161.778 38.226 130.644 -0.074 -15.173 85.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT140.300S Fri Jun 9 16:39:23 2017 -100.70354 -100.70344 -65.54289 -9.93438 -9.92947 -9.91312 -9.18277 -9.18265 -7.00616 -7.00597 -6.99602 -6.99601 -6.99565 -6.99554 -5.16252 -3.57574 -3.57344 -3.56957 -0.76841 -0.74632 -0.73708 -0.64639 -0.52493 -0.49629 -0.44308 -0.40900 -0.37997 -0.36302 -0.35956 -0.34623 -0.32864 -0.29112 -0.28429 -0.28145 -0.27872 -0.24150 -0.07764 -0.04477 -0.02492 0.01441 0.05427 0.09533 0.10585 0.12339 0.13412 0.16746 0.20511 0.24323 0.25756 0.26766 0.27574 0.28471 0.29950 0.32445 0.33190 0.34276 0.37321 0.38962 0.43988 0.53781 0.54342 0.59158 0.60517 0.68527 0.69668 0.71126 0.72100 0.72288 0.78544 0.86623 0.89985 0.92374 0.97714 0.99158 1.06562 1.14892 1.19533 1.30674 4.70640 4.74335 4.82101 5.35716 5.86969 5.87410 5.89544 5.90074 5.91722 5.93578 8.59339 8.67387 22.38271 22.57531 22.65658 142.67617 217.45482 217.55052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Si C C C H H H H H H -0.291156 -0.280855 0.778006 -0.887881 -0.035221 -0.523368 0.285804 0.295668 -0.027394 0.232261 0.225343 0.228793 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl Si C C C -0.291156 -0.280855 0.750612 -0.306409 0.197040 -0.069231 0.00000 1.04360431e+00 -7.63732666e-01 3.07832155e-01 9.74464204e+01 1.19829414e+01 7.10344358e+01 3.77104171e-01 -4.89641823e+00 5.18990104e+01 -0.0014 -0.0013 0.0024 1.1848 12.6590 17.7843 48.8920 55.0740 134.8281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.6444 54.9496 134.8240 146.6405 201.2653 246.8528 403.5576 429.8225 485.4274 579.6283 702.5698 739.9575 772.4354 851.3514 927.2504 951.0908 1002.3248 1057.1767 1196.6198 1220.3458 1297.7137 1409.3307 1432.2020 1648.3457 2180.4880 3007.3462 3079.0428 3094.5654 3109.8757 3207.6605 3.9125 3.2291 4.1121 8.8005 3.6228 3.8344 1.9027 8.1864 12.7097 1.8241 1.1615 1.7107 1.5282 1.4263 2.1174 1.3407 1.1158 1.3595 1.4417 1.2681 1.2095 1.1062 1.1640 4.4999 1.0434 1.0595 1.0975 1.0640 1.0928 1.1153 0.0055 0.0057 0.0440 0.1115 0.0865 0.1377 0.1826 0.8911 1.7645 0.3611 0.3378 0.5519 0.5372 0.6091 1.0726 0.7146 0.6605 0.8952 1.2163 1.1127 1.2000 1.2945 1.4067 7.2036 2.9229 5.6455 6.1305 6.0032 6.2271 6.7608 1.0934 0.3677 3.6377 4.0862 6.9953 3.8202 5.7513 31.9082 88.9962 37.1337 86.2511 54.1371 59.4296 56.8699 8.0563 77.5506 16.3236 32.6444 11.3859 16.8739 1.4144 12.7219 12.9285 10.7135 76.5819 3.8176 0.9598 8.9857 10.4457 20.7449 17 17 14 6 6 6 1 1 1 1 1 1 -0.03 0.04 -0.08 0.13 -0.08 0.02 -0.04 -0.05 0.06 -0.03 -0.13 0.16 0.02 0.11 0.01 -0.15 0.22 -0.16 0.05 -0.15 0.38 -0.14 -0.32 0.09 -0.15 -0.02 0.06 0.19 0.21 0.04 -0.11 0.40 -0.26 -0.33 0.13 -0.19 -0.03 0.03 0.08 0.07 -0.04 -0.05 0.03 -0.04 -0.05 0.00 -0.01 -0.13 -0.03 -0.07 -0.07 -0.13 0.20 0.22 -0.01 -0.01 -0.24 0.02 0.10 -0.10 0.12 -0.06 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