Gaussian 09 GINC-KIMIK2021 CBGUSER 000138313 EM64L-G09RevD.01 12-Jul-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 179.03309999999993 0 1 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/rA:19ClClSiOOCCCCHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13919.inp" -scrdir="/scratch/" chk=000138313.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 000138313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 28 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 15.9949146 15.9949146 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 3 3 0 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 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 R16 R17 R18 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 3 3 4 5 6 7 8 10 11 9 12 13 14 15 16 17 18 19 2.0405 2.0406 1.6565 1.6568 1.4202 1.42 1.5138 1.0972 1.0966 1.5139 1.0971 1.0967 1.0936 1.0952 1.0951 1.0936 1.095 1.095 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 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 A26 A27 A28 A29 A30 A31 A32 1 1 1 2 2 4 3 3 4 4 4 8 8 10 5 5 5 9 9 12 6 6 6 14 14 15 7 7 7 17 17 18 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 2 4 5 4 5 5 6 7 8 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 106.5117 108.3782 109.312 109.295 108.3733 114.6647 120.212 120.2035 109.0133 110.2851 110.6188 109.1778 108.8821 108.8344 109.0087 110.2946 110.6237 109.1728 108.8797 108.8318 110.9665 110.6317 110.6277 108.8045 108.7988 106.896 110.9614 110.6306 110.6182 108.8054 108.8089 106.9014 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|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 D26 D27 D28 D29 D30 1 2 5 1 2 4 3 3 3 3 3 3 4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 7 7 7 8 10 11 9 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 -177.5905 -61.8927 59.9953 -61.9032 -177.6075 60.0041 -179.9929 -60.1386 60.3126 179.9992 -60.1497 60.3076 179.9258 -59.2019 59.0634 59.3889 -179.7387 -61.4735 -59.3096 61.5628 179.828 179.9344 -59.1962 59.069 59.3918 -179.7389 -61.4737 -59.2993 61.5701 179.8353 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 90 114 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 19 19 19 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= 3741 NPrTT= 17236 LenC2= 3420 LenP2D= 10563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.36D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00278 0.00573 0.00583 0.01425 0.03590 0.05437 0.05495 0.05640 0.05742 0.05753 0.05779 0.05826 0.05860 0.06234 0.11073 0.11300 0.12647 0.13500 0.13604 0.13797 0.15807 0.16000 0.16000 0.16000 0.16123 0.16684 0.17242 0.17961 0.20117 0.21979 0.22813 0.25000 0.25327 0.30330 0.30966 0.32114 0.33998 0.34050 0.34064 0.34106 0.34231 0.34236 0.34314 0.34399 0.34569 0.36113 0.37611 0.41658 0.42441 0.42735 RFO step: Lambda=-2.18174106D-08. 1 2 3 0.00312457 0.00000445 0.00000000 0.00000307 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 A26 A27 A28 A29 A30 A31 A32 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 D26 D27 D28 D29 D30 4.11671 4.11672 3.20231 3.20231 2.80344 2.80344 2.88313 2.09190 2.09196 2.88313 2.09191 2.09196 2.08998 2.08408 2.08438 2.08998 2.08408 2.08438 1.95027 1.83147 1.91525 1.91523 1.83148 2.02295 2.23782 2.23784 1.87357 1.89576 1.90133 1.94547 1.94691 1.89962 1.87357 1.89577 1.90133 1.94547 1.94691 1.89962 1.91692 1.93009 1.93140 1.89637 1.89443 1.89382 1.91692 1.93008 1.93141 1.89637 1.89444 1.89382 -2.70435 -0.60650 1.46342 -0.60617 -2.70403 1.46375 2.97533 -1.20208 0.86467 2.97557 -1.20183 0.86492 3.13322 -1.05711 1.04194 1.05919 -3.13115 -1.03209 -1.06830 1.02455 3.12360 3.13327 -1.05707 1.04199 1.05922 -3.13112 -1.03206 -1.06826 1.02458 3.12364 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00005 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00009 0.00010 0.00001 0.00001 0.00010 -0.00013 0.00013 0.00013 0.00002 -0.00013 0.00022 -0.00001 -0.00006 -0.00004 0.00002 -0.00013 0.00023 -0.00001 -0.00006 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00057 0.00052 0.00057 0.00052 0.00056 0.00056 -0.00310 -0.00318 -0.00316 -0.00311 -0.00319 -0.00318 -0.00049 -0.00046 -0.00048 -0.00034 -0.00031 -0.00033 -0.00024 -0.00021 -0.00023 -0.00049 -0.00047 -0.00049 -0.00034 -0.00031 -0.00033 -0.00024 -0.00021 -0.00023 0.00001 0.00001 0.00002 0.00002 0.00010 0.00010 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00011 -0.00011 -0.00002 -0.00002 -0.00009 0.00002 0.00005 0.00006 -0.00002 -0.00002 -0.00009 0.00002 0.00005 0.00006 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00018 -0.00023 -0.00021 -0.00024 -0.00018 -0.00022 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00012 -0.00013 -0.00010 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00002 -0.00012 -0.00013 -0.00010 -0.00001 -0.00001 0.00003 0.00003 0.00006 0.00006 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00015 0.00009 0.00004 0.00004 0.00008 -0.00012 0.00002 0.00002 0.00000 -0.00015 0.00013 0.00000 -0.00001 0.00002 0.00000 -0.00015 0.00013 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00040 0.00029 0.00035 0.00028 0.00038 0.00034 -0.00302 -0.00310 -0.00309 -0.00307 -0.00315 -0.00313 -0.00051 -0.00050 -0.00049 -0.00034 -0.00032 -0.00031 -0.00036 -0.00034 -0.00033 -0.00052 -0.00050 -0.00049 -0.00034 -0.00032 -0.00031 -0.00036 -0.00034 -0.00033 4.11670 4.11672 3.20234 3.20234 2.80350 2.80349 2.88312 2.09189 2.09197 2.88312 2.09189 2.09197 2.08998 2.08408 2.08439 2.08998 2.08408 2.08439 1.95012 1.83155 1.91529 1.91527 1.83156 2.02283 2.23784 2.23786 1.87357 1.89561 1.90146 1.94547 1.94690 1.89964 1.87357 1.89562 1.90146 1.94547 1.94690 1.89964 1.91691 1.93010 1.93140 1.89638 1.89442 1.89383 1.91691 1.93009 1.93140 1.89638 1.89442 1.89383 -2.70396 -0.60620 1.46377 -0.60589 -2.70365 1.46409 2.97231 -1.20518 0.86158 2.97250 -1.20498 0.86179 3.13271 -1.05761 1.04146 1.05885 -3.13147 -1.03240 -1.06866 1.02421 3.12327 3.13275 -1.05757 1.04149 1.05888 -3.13144 -1.03238 -1.06862 1.02424 3.12330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.007821 0.003124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.492873e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 3 3 4 5 6 7 8 10 11 9 12 13 14 15 16 17 18 19 2.1785 2.1785 1.6946 1.6946 1.4835 1.4835 1.5257 1.107 1.107 1.5257 1.107 1.107 1.106 1.1028 1.103 1.106 1.1028 1.103 -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 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 A26 A27 A28 A29 A30 A31 A32 1 1 1 2 2 4 3 3 4 4 4 8 8 10 5 5 5 9 9 12 6 6 6 14 14 15 7 7 7 17 17 18 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 2 4 5 4 5 5 6 7 8 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 111.7422 104.9354 109.7356 109.7345 104.9358 115.9066 128.2175 128.2186 107.3477 108.619 108.9382 111.4672 111.5496 108.8404 107.3476 108.6198 108.938 111.4671 111.5495 108.8401 109.8314 110.5857 110.6612 108.6539 108.5431 108.5079 109.8313 110.5855 110.6615 108.6538 108.5432 108.5079 -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|-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 D25 D26 D27 D28 D29 1 2 5 1 2 4 3 3 3 3 3 3 4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 7 7 7 8 10 11 9 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 -154.948 -34.7498 83.8476 -34.7308 -154.9298 83.8669 170.4739 -68.8739 49.5421 170.4876 -68.8599 49.5561 179.5205 -60.5681 59.6988 60.687 -179.4016 -59.1346 -61.2092 58.7022 178.9691 179.5233 -60.5656 59.7014 60.689 -179.3999 -59.1329 -61.2068 58.7044 -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|-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 0 0 0 179.03309999999993 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/rA:19ClClSiOOCCCCHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.270264 0.000000 2.040476 2.040645 0.000000 3.006448 3.023570 1.656459 0.000000 3.024027 3.006787 1.656834 2.789181 0.000000 4.369421 3.501867 2.669923 1.420222 3.362173 0.000000 3.502364 4.369530 2.669981 3.362093 1.420032 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-0.09994 -0.18300 0.15101 -0.02917 0.04707 -0.03215 -0.12041 -0.02693 0.03310 0.01118 0.02045 0.01636 0.00536 -0.05794 0.00670 0.06646 -0.06230 -0.10327 -0.10040 -0.00018 0.00473 -0.02228 -0.01173 0.00129 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22404 0.97408 1.01156 1.07412 0.95684 1.79967 1.79576 1.79384 0.22748 0.22763 0.22768 0.88440 0.83617 0.81289 0.94756 0.88276 0.83385 0.74382 1.22404 0.97408 1.01156 1.07411 0.95685 1.79966 1.79576 1.79383 0.22748 0.22763 0.22768 0.88434 0.83622 0.81285 0.94756 0.88291 0.83386 0.74954 1.22058 0.89514 1.08401 0.88250 0.16268 1.97679 1.97644 1.97385 0.00932 0.00762 0.00814 0.44765 0.47345 0.46172 0.22049 0.17281 0.14668 1.13220 0.85966 0.92023 0.93295 1.15701 1.15763 1.17100 0.38411 0.37183 0.44027 1.13220 0.85966 0.92026 0.93294 1.15695 1.15765 1.17094 0.38411 0.37187 0.44017 1.17434 0.81431 0.74698 0.57409 0.90009 0.85447 0.86071 0.09031 0.09723 0.11397 1.17434 0.81431 0.74697 0.57410 0.90005 0.85456 0.86071 0.09032 0.09727 0.11398 1.17420 0.81433 0.72823 0.66722 0.89466 0.92259 0.91683 0.15807 0.20223 0.18791 1.17420 0.81433 0.72824 0.66723 0.89463 0.92260 0.91681 0.15805 0.20225 0.18792 0.52137 0.26739 0.51920 0.25666 0.52140 0.26738 0.51918 0.25677 0.51190 0.27856 0.51161 0.25255 0.51231 0.25987 0.51187 0.27864 0.51166 0.25246 0.51232 0.25986 -0.0007 -3.7785 -0.0011 3.7785 -70.7028 -78.0954 -80.7939 0.0047 -3.6631 -0.0024 5.8279 -1.5647 -4.2632 0.0047 -3.6631 -0.0024 0.0047 -101.5562 -0.0075 0.0006 -40.1380 -0.0023 0.0058 -37.0873 -0.0039 3.9464 -1338.8542 -1154.8641 -513.8816 0.0623 22.4965 0.0623 0.0032 29.8627 0.0036 -408.3935 -317.0782 -281.6569 0.0045 12.3401 0.0162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.03309999999993 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/rA:19ClClSiOOCCCCHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.606579 0.000000 2.178468 2.178475 0.000000 3.085489 3.179691 1.694590 0.000000 3.179705 3.085503 1.694590 2.872724 0.000000 4.506354 3.583921 2.860588 1.483517 3.813404 0.000000 3.583846 4.506297 2.860600 3.813575 1.483515 4.881529 0.000000 5.281177 4.959873 4.079034 2.424516 5.097963 1.525685 5.953927 0.000000 4.960015 5.281180 4.079056 5.097955 2.424513 5.953622 1.525684 7.122725 0.000000 5.091452 3.911649 3.192378 2.115393 3.647069 1.106988 4.655120 2.188450 5.513759 0.000000 4.738388 3.064603 3.068964 2.119506 4.183492 1.107017 5.448612 2.189505 6.449718 1.800663 0.000000 3.911191 5.091463 3.192307 3.647231 2.115403 4.655237 1.106989 5.514212 2.188450 4.383079 5.413200 0.000000 3.064704 4.738187 3.069065 4.183903 2.119502 5.448853 1.107016 6.450307 2.189502 5.413284 5.967294 1.800660 0.000000 6.323836 5.561739 4.973050 3.394791 5.905507 2.166974 6.820835 1.105971 7.876442 2.532178 2.536790 6.379841 7.404658 0.000000 5.075606 5.065178 4.259621 2.680309 5.540794 2.174216 6.406863 1.102847 7.692582 3.103238 2.530677 6.027890 6.738784 1.794351 0.000000 5.400128 5.614694 4.346193 2.674329 5.147837 2.175291 5.747937 1.103008 6.928862 2.533359 3.104766 5.124911 6.252269 1.793236 1.790303 0.000000 5.561812 6.323799 4.973070 5.905586 3.394788 6.820647 2.166972 7.876619 1.105971 6.379467 7.404186 2.532189 2.536769 8.657245 8.440355 7.559926 0.000000 5.065612 5.075527 4.259688 5.540781 2.680281 6.406476 2.174213 7.692475 1.102847 6.027366 6.738073 3.103236 2.530685 8.440039 8.201072 7.629092 1.794350 0.000000 5.614733 5.400295 4.346174 5.147639 2.674352 5.747413 2.175295 6.928589 1.103008 5.124249 6.251479 2.533353 3.104767 7.559464 7.628910 6.740247 1.793237 1.790303 0.000000 0.9242933 0.5856217 0.5405039 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= 129 129 129 129 129 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 17236 LenC2= 3379 LenP2D= 10247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.14D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 128 128 128 128 128 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1517.58212539948 -1517.57358526888 0.008540130606 -1517.82249391265 -0.248908643772 -1517.84331098454 -0.020817071892 -1517.86125245342 -0.017941468878 -1517.86129463262 -0.000042179203 -1517.86132146395 -0.000026831328 -1517.86125528195 0.000066182000 -1517.86125553995 -0.000000258002 -1517.86125549579 0.000000044163 -1517.86125562844 -0.000000132648 -1517.86125563081 -0.000000002370 -1517.86125563109 -0.000000000286 -1517.86125563113 -0.000000000035 -1517.86125563114 -0.000000000010 -1517.86125563 15 1.513720704973e+03 -5.146407434976e+03 1.339960712210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.91881113e-04 -1.48658678e+00 -4.27171087e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 14 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011407427 0.024231133 -0.039200817 -0.011383367 0.024188929 0.039163585 0.000138583 -0.002505829 0.000116523 -0.001517300 0.004347459 -0.025138159 0.001287665 0.004559048 0.025141798 -0.020526576 -0.023122906 0.012622488 0.020677104 -0.023153499 -0.012695734 -0.002334606 0.000505244 -0.006989758 0.002256746 0.000457527 0.006863885 0.005765522 -0.004727440 0.004929291 -0.000299268 0.004400725 0.007717724 -0.005791817 -0.004757232 -0.004941440 0.000286522 0.004368658 -0.007677805 -0.003089265 -0.004473268 0.004695848 -0.004254735 0.004204422 -0.000315026 0.002354147 -0.004161449 -0.004034334 0.003062690 -0.004444330 -0.004650568 0.004308020 0.004263476 0.000344290 -0.002347495 -0.004180668 0.004048208 0.039200817 0.012379098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1517.88418866197 -1517.88422366235 -0.000035000382 -1517.88422363127 0.000000031082 -1517.88422382294 -0.000000191663 -1517.88422385373 -0.000000030794 -1517.88422385498 -0.000000001254 -1517.88422385503 -0.000000000042 -1517.88422385502 0.000000000003 -1517.88422386 8 1.512738477251e+03 -5.076937728776e+03 1.306137618655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707063 -100.707060 -65.590292 -18.789651 -18.789649 -9.969573 -9.969572 -9.897925 -9.897923 -9.186388 -9.186374 -7.009989 -7.009986 -6.999475 -6.999471 -6.999124 -6.999119 -5.204767 -3.617108 -3.615341 -3.614226 -0.948088 -0.931633 -0.768809 -0.752142 -0.699192 -0.694007 -0.579793 -0.571032 -0.506266 -0.465463 -0.436966 -0.431746 -0.408000 -0.398057 -0.374909 -0.353735 -0.351748 -0.350961 -0.335017 -0.333125 -0.303405 -0.298301 -0.294028 -0.284931 -0.280661 -0.277375 -0.267582 -0.252194 -0.082464 -0.005307 0.011953 0.034760 0.082378 0.083972 0.099098 0.109324 0.110682 0.126160 0.158335 0.160275 0.164210 0.165890 0.180541 0.182238 0.184038 0.184852 0.235078 0.245569 0.254549 0.265398 0.267492 0.275626 0.283814 0.291957 0.300728 0.338040 0.344051 0.377309 0.417569 0.446203 0.448023 0.458335 0.584965 0.593748 0.601438 0.662808 0.694406 0.702810 0.743540 0.765051 0.775291 0.780678 0.818900 0.830516 0.869455 0.871211 0.913197 0.939226 0.945254 0.963798 1.056651 1.059383 1.067715 1.069589 1.073820 1.078706 1.122361 1.130614 1.231663 1.246693 1.520005 1.588263 4.697941 4.742570 4.922908 5.391556 5.867207 5.877223 5.890576 5.901006 5.914337 5.932859 8.633285 8.688961 22.462765 22.465736 22.608439 22.610822 41.438682 41.471773 142.702975 217.503546 217.566670 137.016934 137.016937 92.156727 29.118276 29.118724 15.961317 15.961353 15.956600 15.956609 21.397370 21.397328 20.480521 20.480529 20.495903 20.495938 20.496406 20.496484 13.067142 12.105003 12.106256 12.102436 2.579465 2.665418 2.929465 3.169844 1.627556 1.579655 1.642788 1.547554 1.860289 1.655954 1.135945 1.062757 1.901477 1.727512 1.510374 1.866662 1.195417 1.159260 1.227117 1.288168 2.043192 2.051940 2.205530 2.293617 2.388878 2.367313 2.040008 2.261290 3.247104 2.373236 2.082231 2.083783 1.388066 1.526677 1.176966 1.202011 1.461573 1.553147 1.097982 1.018883 1.102962 1.165576 1.162572 1.229021 1.244990 1.295719 1.395999 1.426852 1.295537 1.386967 1.500278 1.339026 1.396985 1.799734 1.242377 2.289452 2.051873 2.146017 2.765042 2.819724 2.299389 2.240335 3.062229 3.244469 3.257820 3.027328 3.106277 3.236496 3.107073 2.982500 2.739300 2.890501 2.936865 3.084601 3.035087 3.090710 3.471873 3.082973 3.102301 2.837266 2.563283 2.642125 2.549666 2.579434 2.684452 2.683699 3.213129 2.837892 2.710440 2.756554 4.804401 5.090479 9.718726 10.179311 9.682338 21.539474 16.519052 16.526447 16.515757 16.508204 16.601895 16.470675 34.749030 34.769413 57.403155 57.403466 57.382325 57.381940 105.852254 105.849512 369.726277 561.698914 561.768029 1.512738477251D+03 PT1083S 2017-07-12T16:13:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Si O O C C C C H H H H H H H H H H -0.254139 -0.254243 1.130594 -0.526896 -0.526758 -0.226498 -0.226593 -0.666265 -0.666256 0.211232 0.224137 0.211219 0.224050 0.209547 0.235847 0.227827 0.209496 0.235882 0.227816 0.00000 -9.96957 -9.96957 -9.89792 -9.89792 -9.18639 -9.18637 -7.00999 -7.00999 -6.99947 -6.99947 -6.99912 -6.99912 -5.20477 -3.61711 -3.61534 -3.61423 -0.94809 -0.93163 -0.76881 -0.75214 -0.69919 -0.69401 -0.57979 -0.57103 -0.50627 -0.46546 -0.43697 -0.43175 -0.40800 -0.39806 -0.37491 -0.35374 -0.35175 -0.35096 -0.33502 -0.33312 -0.30340 -0.29830 -0.29403 -0.28493 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0.01373 0.00210 0.01863 -0.00599 0.01693 0.04569 0.00031 -0.06751 -0.06554 -0.09997 0.09997 -0.00139 0.00543 -0.01531 0.00894 0.00024 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22402 0.97428 1.01215 1.07574 0.96008 1.80048 1.79625 1.79077 0.22795 0.22831 0.22867 0.88836 0.83363 0.76399 0.98049 0.92580 0.83552 0.74384 1.22402 0.97428 1.01215 1.07574 0.96008 1.80048 1.79625 1.79077 0.22795 0.22831 0.22867 0.88836 0.83362 0.76400 0.98048 0.92579 0.83553 0.74957 1.22055 0.89585 1.08504 0.86737 0.22835 1.97497 1.97325 1.97113 0.01070 0.01020 0.00994 0.41876 0.41894 0.41664 0.19816 0.19855 0.17070 1.13229 0.85964 0.92424 0.93677 1.08732 1.20078 1.15427 0.34958 0.45737 0.46103 1.13229 0.85964 0.92424 0.93677 1.08723 1.20086 1.15429 0.34949 0.45745 0.46104 1.17448 0.81429 0.75171 0.59356 0.79957 0.91722 0.84299 0.05813 0.14550 0.10981 1.17448 0.81429 0.75171 0.59356 0.79948 0.91729 0.84300 0.05810 0.14554 0.10982 1.17423 0.81437 0.72831 0.67312 0.88398 0.92766 0.90557 0.14547 0.21863 0.17534 1.17423 0.81437 0.72831 0.67312 0.88399 0.92766 0.90556 0.14548 0.21863 0.17533 0.51573 0.26624 0.51353 0.26161 0.51573 0.26624 0.51353 0.26161 0.50653 0.28663 0.50820 0.25597 0.50854 0.26013 0.50653 0.28663 0.50820 0.25597 0.50854 0.26013 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Si O O C C C C H H H H H H H H H H -0.290316 -0.290317 1.181313 -0.563286 -0.563295 -0.207259 -0.207263 -0.646674 -0.646673 0.218028 0.224861 0.218024 0.224866 0.206842 0.235827 0.231326 0.206843 0.235829 0.231323 0.00000 2.71522664e-04 -1.36070569e+00 6.32947929e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0007 -3.4586 0.0002 3.4586 -64.4786 -77.8489 -81.6852 0.0019 -4.4368 -0.0005 10.1923 -3.1780 -7.0143 0.0019 -4.4368 -0.0005 0.0118 -59.5894 0.0194 -0.0019 -30.5135 0.0043 0.0020 -24.9549 0.0068 5.3363 -1670.2923 -884.2055 -640.0329 -0.0380 12.8283 -0.0334 0.0206 31.5114 0.0284 -424.0220 -400.0150 -257.2710 0.0051 11.6759 -0.0122 0 -1517.8842239 3.534E-9 1.273E-5 7.5777262,-2.3627957,-5.2149305,0.001435,-3.2986853,-0.0003748 C01 [X(C4H10Cl2O2Si1)] 0.0002715 -1.3607057 0.0000633 @ 0.000004365 0.000004523 0.000009875 -0.000004304 0.000004476 -0.000009852 0.000000156 0.000021843 0.000000235 0.000018932 -0.000010137 -0.000040725 -0.000019438 -0.000009941 0.000040279 -0.000027929 -0.000013787 0.000019866 0.000028230 -0.000013952 -0.000019797 0.000012799 0.000008715 -0.000004666 -0.000012638 0.000008863 0.000004553 -0.000003532 0.000000784 -0.000008397 -0.000003673 0.000000600 -0.000000782 0.000003564 0.000000700 0.000008682 0.000003550 0.000000546 0.000000622 0.000001808 0.000000317 -0.000010536 0.000002938 0.000001878 -0.000006553 -0.000000544 -0.000003784 -0.000014688 -0.000001816 0.000000256 0.000010597 -0.000002979 0.000001872 0.000006477 0.000000511 -0.000003772 0.000014810 179.03309999999993 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/rA:19ClClSiOOCCCCHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000138313 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H10Cl2O2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.03309999999993 0 1 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/rA:19ClClSiOOCCCCHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25943.inp" -scrdir="/scratch/" chk=000138313-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 000138313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 28 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 15.9949146 15.9949146 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 3 3 0 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 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| 0.000119 0.000039 0.085020 0.038557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173270e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.1773935976 134 292 134 49 49 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.03309999999993 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/rA:19ClClSiOOCCCCHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.606579 0.000000 2.178468 2.178476 0.000000 3.085489 3.179691 1.694590 0.000000 3.179705 3.085504 1.694590 2.872724 0.000000 4.506354 3.583922 2.860588 1.483517 3.813404 0.000000 3.583845 4.506297 2.860600 3.813575 1.483515 4.881529 0.000000 5.281176 4.959874 4.079034 2.424516 5.097963 1.525685 5.953926 0.000000 4.960015 5.281180 4.079056 5.097956 2.424513 5.953623 1.525685 7.122725 0.000000 5.091451 3.911649 3.192378 2.115393 3.647068 1.106988 4.655120 2.188450 5.513759 0.000000 4.738388 3.064604 3.068964 2.119506 4.183492 1.107017 5.448612 2.189505 6.449719 1.800663 0.000000 3.911191 5.091464 3.192307 3.647231 2.115403 4.655237 1.106989 5.514212 2.188450 4.383079 5.413201 0.000000 3.064704 4.738187 3.069065 4.183904 2.119502 5.448854 1.107016 6.450307 2.189503 5.413284 5.967294 1.800660 0.000000 6.323836 5.561740 4.973050 3.394791 5.905507 2.166974 6.820835 1.105971 7.876442 2.532178 2.536790 6.379841 7.404658 0.000000 5.075605 5.065178 4.259621 2.680309 5.540793 2.174216 6.406862 1.102847 7.692583 3.103238 2.530677 6.027890 6.738784 1.794351 0.000000 5.400129 5.614695 4.346193 2.674329 5.147837 2.175292 5.747937 1.103008 6.928862 2.533359 3.104766 5.124911 6.252270 1.793236 1.790303 0.000000 5.561813 6.323799 4.973070 5.905587 3.394788 6.820647 2.166973 7.876620 1.105971 6.379467 7.404187 2.532189 2.536770 8.657245 8.440355 7.559926 0.000000 5.065612 5.075527 4.259688 5.540781 2.680281 6.406476 2.174213 7.692475 1.102847 6.027365 6.738073 3.103236 2.530684 8.440039 8.201072 7.629092 1.794350 0.000000 5.614733 5.400295 4.346174 5.147639 2.674352 5.747412 2.175296 6.928588 1.103008 5.124249 6.251479 2.533353 3.104766 7.559464 7.628909 6.740247 1.793237 1.790303 0.000000 C4H10Cl2O2Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.03309999999993 AuxInfo=1/0/N:8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/rA:19ClClSiOOCCCCHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.9242933 0.5856217 0.5405039 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= 3741 NPrTT= 17236 LenC2= 3379 LenP2D= 10247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.14D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 128 128 128 128 128 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1517.60837116976 -1517.47419509035 0.134176079411 -1517.81629481895 -0.342099728591 -1517.84994694206 -0.033652123117 -1517.88359402397 -0.033647081911 -1517.88370776683 -0.000113742852 -1517.88377648450 -0.000068717675 -1517.88377708873 -0.000000604231 -1517.88425536321 -0.000478274477 -1517.88425573894 -0.000000375734 -1517.88425569811 0.000000040833 -1517.88425582401 -0.000000125903 -1517.88425583285 -0.000000008838 -1517.88425583296 -0.000000000107 -1517.88425583298 -0.000000000018 -1517.88425583299 -0.000000000019 -1517.88425583 16 1.512738528605e+03 -5.076937941185e+03 1.306137763149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146461. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.94D-15 1.67D-09 XBig12= 1.13D+02 4.78D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.94D-15 1.67D-09 XBig12= 2.22D+01 9.95D-01. 57 vectors produced by pass 2 Test12= 6.94D-15 1.67D-09 XBig12= 2.16D-01 9.00D-02. 57 vectors produced by pass 3 Test12= 6.94D-15 1.67D-09 XBig12= 1.26D-04 1.65D-03. 35 vectors produced by pass 4 Test12= 6.94D-15 1.67D-09 XBig12= 1.46D-08 1.84D-05. 3 vectors produced by pass 5 Test12= 6.94D-15 1.67D-09 XBig12= 1.11D-12 2.19D-07. 1 vectors produced by pass 6 Test12= 6.94D-15 1.67D-09 XBig12= 3.91D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 267 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.239 0.000 86.916 -4.623 -0.001 88.972 129.095 0.001 135.190 -11.706 -0.004 157.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT393.600S 2017-07-12T16:15:39.000+02:00 -100.70706 -100.70706 -65.59029 -18.78965 -18.78965 -9.96957 -9.96957 -9.89792 -9.89792 -9.18639 -9.18637 -7.00999 -7.00999 -6.99947 -6.99947 -6.99912 -6.99912 -5.20476 -3.61710 -3.61534 -3.61422 -0.94808 -0.93163 -0.76881 -0.75214 -0.69919 -0.69400 -0.57979 -0.57103 -0.50627 -0.46546 -0.43696 -0.43174 -0.40800 -0.39806 -0.37491 -0.35374 -0.35175 -0.35096 -0.33502 -0.33312 -0.30341 -0.29830 -0.29403 -0.28493 -0.28066 -0.27738 -0.26758 -0.25219 -0.08247 -0.00532 0.01194 0.03476 0.08237 0.08397 0.09910 0.10933 0.11068 0.12616 0.15834 0.16028 0.16421 0.16589 0.18054 0.18224 0.18404 0.18485 0.23509 0.24556 0.25455 0.26540 0.26749 0.27562 0.28381 0.29196 0.30073 0.33804 0.34405 0.37728 0.41756 0.44622 0.44803 0.45836 0.58496 0.59376 0.60146 0.66284 0.69441 0.70284 0.74355 0.76507 0.77529 0.78068 0.81889 0.83052 0.86946 0.87121 0.91318 0.93924 0.94526 0.96380 1.05665 1.05938 1.06772 1.06959 1.07382 1.07871 1.12235 1.13061 1.23166 1.24669 1.52001 1.58827 4.69791 4.74257 4.92291 5.39157 5.86720 5.87724 5.89057 5.90102 5.91436 5.93288 8.63330 8.68898 22.46277 22.46574 22.60844 22.61082 41.43869 41.47178 142.70298 217.50355 217.56667 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Si O O C C C C H H H H H H H H H H -0.290279 -0.290280 1.181154 -0.563238 -0.563247 -0.207279 -0.207282 -0.646662 -0.646661 0.218038 0.224869 0.218034 0.224874 0.206836 0.235822 0.231321 0.206837 0.235824 0.231318 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl Si O O C C C C -0.290279 -0.290280 1.181154 -0.563238 -0.563247 0.235628 0.235626 0.027318 0.027318 0.00000 1.37034280e-04 -1.36040919e+00 -1.26459055e-04 9.92392558e+01 2.56227284e-04 8.69163307e+01 -4.62295765e+00 -1.12959831e-03 8.89716879e+01 -0.0030 -0.0019 0.0011 1.8848 8.9226 11.8736 16.0778 35.7197 39.0166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9525 35.5409 38.9582 43.4991 85.2399 85.3018 126.3909 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