Gaussian 09 GINC-KIMIK2032 CBGUSER 000078398 EM64L-G09RevD.01 13-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 183.6008999999999 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,1,3,4,5,2/E:(1,2,3)(4,5,6)(8,9,10)/rA:26ClSiOOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16585.inp" -scrdir="/scratch/" chk=000078398.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 000078398 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 35 28 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 7 8 9 12 13 10 14 15 11 16 17 18 19 20 21 22 23 24 25 26 2.0501 1.6642 1.6636 1.6643 1.4204 1.4202 1.4202 1.5139 1.0965 1.0969 1.5139 1.097 1.0966 1.5138 1.0972 1.0968 1.0937 1.095 1.0952 1.0937 1.095 1.0951 1.0936 1.0951 1.0951 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 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 1 3 3 4 2 2 2 3 3 3 9 9 12 4 4 4 10 10 14 5 5 5 11 11 16 6 6 6 18 18 19 7 7 7 21 21 22 8 8 8 24 24 25 2 2 2 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 6 7 8 9 12 13 12 13 13 10 14 15 14 15 15 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 106.2277 107.4257 106.6247 112.4144 111.5192 112.1834 119.4599 120.1909 119.9898 109.0087 110.7908 110.5525 108.6495 109.0014 108.7959 109.012 110.3296 110.6478 109.1183 108.8719 108.83 109.0076 110.2502 110.483 109.1544 109.1537 108.7677 110.9694 110.6264 110.6359 108.7947 108.7977 106.9008 110.9541 110.6363 110.6254 108.8113 108.799 106.8997 110.9627 110.6206 110.6308 108.8057 108.8097 106.8962 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|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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 7 7 7 8 8 8 9 12 13 10 14 15 11 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 62.7758 179.9973 -53.0134 -63.4989 179.9948 53.3614 -175.5401 -59.9945 67.1203 179.9992 -60.4906 60.2014 179.9971 -60.1953 60.2984 -179.9964 -60.1956 60.0616 -179.9834 -59.1251 59.148 59.1859 -179.9557 -61.6827 -59.2301 61.6282 179.9013 179.9253 -59.1989 59.0723 59.371 -179.7532 -61.482 -59.2817 61.5941 179.8653 179.9105 -59.2257 59.0347 59.4338 -179.7024 -61.442 -59.3294 61.5345 179.7949 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|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-06 125 156 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 26 26 26 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= 5460 NPrTT= 25925 LenC2= 5041 LenP2D= 15663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.59D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00137 0.00290 0.00575 0.00580 0.00589 0.01327 0.03056 0.03368 0.05395 0.05441 0.05489 0.05568 0.05727 0.05765 0.05772 0.05783 0.05800 0.05801 0.05845 0.05886 0.07692 0.08184 0.11186 0.11287 0.11491 0.12821 0.13590 0.13611 0.13649 0.14302 0.15335 0.15960 0.15995 0.16000 0.16001 0.16004 0.16015 0.16099 0.16167 0.16735 0.17947 0.21894 0.21966 0.21974 0.22572 0.24710 0.25645 0.30976 0.31176 0.32072 0.33994 0.34010 0.34020 0.34051 0.34071 0.34110 0.34225 0.34231 0.34234 0.34241 0.34267 0.34391 0.34403 0.34543 0.35004 0.36708 0.40335 0.40640 0.41387 0.42415 0.43006 RFO step: Lambda=-4.99526103D-09. 1 2 3 0.00144299 0.00000138 0.00000000 0.00000100 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4.15068 3.20946 3.20972 3.23097 2.79127 2.79131 2.79797 2.88512 2.09336 2.09489 2.88507 2.09486 2.09350 2.88494 2.09450 2.09479 2.09008 2.08494 2.08437 2.09010 2.08437 2.08493 2.09038 2.08475 2.08477 1.94068 1.93931 1.79376 1.82285 1.98464 1.98654 2.21229 2.21055 2.18392 1.87434 1.90433 1.90973 1.94184 1.94046 1.89276 1.87439 1.90918 1.90434 1.94034 1.94218 1.89301 1.87477 1.90646 1.90967 1.94058 1.94139 1.89068 1.92161 1.93073 1.92623 1.89600 1.89697 1.89151 1.92183 1.92665 1.93014 1.89705 1.89597 1.89140 1.92389 1.92870 1.92741 1.89681 1.89631 1.88988 0.76587 2.85890 -1.24867 -0.79346 -2.88741 1.22137 -3.12810 -1.02856 1.05622 -3.08037 -0.97364 1.09466 3.06628 -1.10918 0.95911 3.09176 -1.08474 0.98226 3.13773 -1.04963 1.04358 1.05487 -3.13250 -1.03929 -1.05680 1.03902 3.13223 3.14106 -1.04747 1.04550 1.05311 -3.13541 -1.04244 -1.05903 1.03563 3.12861 3.13447 -1.05172 1.03892 1.04946 -3.13673 -1.04609 -1.05933 1.03766 3.12830 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 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 0.00000 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 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00018 -0.00001 -0.00005 -0.00007 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00008 0.00008 -0.00007 0.00000 -0.00004 0.00012 0.00006 0.00000 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00007 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00012 0.00008 0.00010 0.00013 0.00017 0.00019 -0.00032 -0.00038 -0.00031 -0.00080 -0.00082 -0.00084 -0.00003 -0.00003 -0.00003 -0.00150 -0.00153 -0.00154 -0.00001 0.00001 0.00001 0.00004 0.00006 0.00006 0.00003 0.00005 0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00020 -0.00019 -0.00019 -0.00012 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 -0.00004 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00005 0.00011 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00022 0.00020 0.00023 0.00018 0.00020 0.00019 -0.00009 -0.00011 -0.00011 -0.00007 -0.00008 -0.00007 0.00021 0.00022 0.00021 -0.00029 -0.00030 -0.00030 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 0.00006 0.00005 0.00005 0.00007 0.00006 0.00006 0.00004 0.00003 0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00014 -0.00002 -0.00006 -0.00010 0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 0.00007 0.00007 -0.00007 0.00003 -0.00005 0.00017 0.00017 -0.00001 -0.00005 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00007 0.00007 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00034 0.00029 0.00033 0.00031 0.00037 0.00039 -0.00042 -0.00049 -0.00042 -0.00087 -0.00091 -0.00091 0.00018 0.00019 0.00018 -0.00179 -0.00184 -0.00184 -0.00006 -0.00004 -0.00004 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00024 -0.00022 -0.00022 -0.00016 -0.00013 -0.00014 -0.00014 -0.00012 -0.00012 4.15082 3.20944 3.20966 3.23086 2.79130 2.79129 2.79793 2.88511 2.09335 2.09489 2.88507 2.09486 2.09350 2.88494 2.09449 2.09479 2.09008 2.08494 2.08437 2.09009 2.08437 2.08493 2.09038 2.08475 2.08477 1.94061 1.93926 1.79383 1.82292 1.98458 1.98657 2.21224 2.21072 2.18409 1.87432 1.90428 1.90976 1.94184 1.94048 1.89277 1.87438 1.90917 1.90432 1.94035 1.94219 1.89302 1.87480 1.90639 1.90974 1.94056 1.94138 1.89068 1.92161 1.93074 1.92621 1.89601 1.89697 1.89150 1.92183 1.92665 1.93014 1.89705 1.89598 1.89140 1.92389 1.92872 1.92739 1.89681 1.89630 1.88988 0.76621 2.85919 -1.24834 -0.79316 -2.88704 1.22175 -3.12851 -1.02905 1.05580 -3.08124 -0.97455 1.09375 3.06646 -1.10899 0.95928 3.08997 -1.08657 0.98042 3.13767 -1.04967 1.04353 1.05488 -3.13247 -1.03926 -1.05682 1.03902 3.13222 3.14108 -1.04744 1.04552 1.05314 -3.13538 -1.04242 -1.05903 1.03564 3.12860 3.13422 -1.05194 1.03870 1.04930 -3.13686 -1.04622 -1.05948 1.03754 3.12818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.006333 0.001443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.280501e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 7 8 9 12 13 10 14 15 11 16 17 18 19 20 21 22 23 24 25 26 2.1964 1.6984 1.6985 1.7098 1.4771 1.4771 1.4806 1.5267 1.1078 1.1086 1.5267 1.1086 1.1078 1.5266 1.1084 1.1085 1.106 1.1033 1.103 1.106 1.103 1.1033 1.1062 1.1032 1.1032 -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 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 1 3 3 4 2 2 2 3 3 3 9 9 12 4 4 4 10 10 14 5 5 5 11 11 16 6 6 6 18 18 19 7 7 7 21 21 22 8 8 8 24 24 25 2 2 2 2 2 2 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 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 6 7 8 9 12 13 12 13 13 10 14 15 14 15 15 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 111.1927 111.1143 102.775 104.4417 113.7116 113.8203 126.755 126.6551 125.1296 107.3916 109.1102 109.4197 111.259 111.1801 108.4471 107.3947 109.3878 109.1106 111.1735 111.2785 108.4615 107.4166 109.2324 109.4158 111.187 111.2332 108.328 110.0999 110.6228 110.3647 108.633 108.6886 108.3753 110.1126 110.389 110.589 108.6929 108.6313 108.3692 110.2307 110.5065 110.4324 108.6789 108.6504 108.2824 -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|-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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 7 7 7 8 8 8 9 12 13 10 14 15 11 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 43.8811 163.803 -71.5436 -45.4621 -165.4366 69.9793 -179.2267 -58.9322 60.5171 -176.4921 -55.7856 62.7194 175.6846 -63.5512 54.9527 177.1448 -62.1509 56.2794 179.7787 -60.1394 59.7925 60.4393 -179.4788 -59.5468 -60.5503 59.5316 179.4636 179.9693 -60.0155 59.9028 60.339 -179.6458 -59.7274 -60.6777 59.3375 179.2559 179.5918 -60.2591 59.5259 60.1297 -179.7212 -59.9363 -60.6954 59.4537 -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|-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 0 0 0 0 0 0 0 183.6008999999999 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0.25345 0.51241 0.28134 0.51190 0.25354 0.51256 0.26124 0.51238 0.28024 0.51216 0.25815 0.51218 0.25859 0.0672 2.5692 1.1388 2.8111 -69.4859 -81.7818 -88.8434 -0.0949 0.1132 2.7881 10.5511 -1.7448 -8.8064 -0.0949 0.1132 2.7881 -1.2484 40.8381 53.0566 1.2376 2.9874 10.0836 0.2203 15.5437 20.1256 0.2457 -1897.2664 -1221.2150 -599.0537 -3.5267 -1.1413 0.7498 -52.5517 -1.6367 -60.3368 -541.7964 -436.6708 -314.1435 -17.1044 -0.1240 -0.0979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.6008999999999 AuxInfo=1/0/N:9,10,11,6,7,8,1,3,4,5,2/E:(1,2,3)(4,5,6)(8,9,10)/rA:26ClSiOOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.196446 0.000000 3.225826 1.698372 0.000000 3.224458 1.698511 2.684821 0.000000 3.067317 1.709754 2.853621 2.855504 0.000000 3.674227 2.840513 1.477076 4.108496 3.656450 0.000000 3.682936 2.839426 4.111615 1.477100 3.644177 5.479338 0.000000 4.530893 2.833529 3.531162 3.546313 1.480621 4.341167 4.343654 0.000000 5.058120 4.078324 2.420909 4.998659 4.967530 1.526739 6.435183 5.390902 0.000000 5.052088 4.077532 5.000127 2.420953 4.968775 6.429950 1.526712 5.417037 7.126374 0.000000 5.348115 4.084177 4.863707 4.911845 2.424051 5.425204 5.488186 1.526645 6.542321 6.635865 0.000000 3.189782 3.082599 2.116659 4.397074 4.048085 1.107758 5.623607 5.008696 2.187352 6.648244 6.006781 0.000000 3.990368 3.135495 2.121210 4.603868 3.401658 1.108569 5.938732 3.931828 2.186974 7.006666 4.784880 1.798116 0.000000 4.024979 3.139330 4.600820 2.120814 3.390386 5.940249 1.108553 3.925381 7.002465 2.186855 4.861234 6.148021 6.214136 0.000000 3.188838 3.075463 4.408683 2.116741 4.016472 5.627628 1.107833 4.992078 6.670564 2.187630 6.038816 5.551979 6.137272 1.798326 0.000000 4.954102 3.112824 3.924911 3.253727 2.121752 4.991110 3.856932 1.108360 5.928541 4.729301 2.186819 5.676591 4.764215 3.345905 4.679849 0.000000 4.936314 3.074218 3.193145 3.875386 2.124202 3.836817 4.936034 1.108513 4.670729 5.884260 2.187517 4.681960 3.366376 4.705769 5.616302 1.797211 0.000000 5.673895 4.966605 3.392400 6.025603 5.731658 2.171364 7.442184 6.168995 1.106022 8.189241 7.174676 2.532927 2.532880 7.989854 7.606835 6.815346 5.416285 0.000000 5.694630 4.329330 2.675524 5.103859 5.019653 2.175958 6.578751 5.135276 1.103304 7.168811 6.300366 3.103630 2.532892 7.069515 6.985684 5.600615 4.266297 1.794529 0.000000 5.164481 4.287921 2.668650 4.916072 5.472911 2.172461 6.294172 5.993102 1.103001 6.818199 7.264608 2.529699 3.101076 7.008650 6.476970 6.388350 5.358253 1.794908 1.789176 0.000000 5.674305 4.965662 6.028813 3.392548 5.725673 7.439459 2.171510 6.185640 8.193570 1.106032 7.270242 7.590672 7.991799 2.531587 2.534964 5.449888 6.766494 9.243992 8.263678 7.875831 0.000000 5.138499 4.285400 4.925352 2.670903 5.474528 6.289663 2.172745 6.024562 6.829935 1.103000 7.347034 6.442223 7.013821 3.101210 2.529047 5.438159 6.350356 7.878315 6.941363 6.364030 1.794963 0.000000 5.693610 4.330570 5.094538 2.673112 5.035769 6.566887 2.175500 5.179414 7.149089 1.103296 6.419804 6.957987 7.078632 2.533487 3.103523 4.349478 5.563898 8.243303 7.021003 6.897715 1.794512 1.789100 0.000000 6.402310 4.966933 5.584596 5.630547 3.396949 6.148826 6.206526 2.173069 7.106784 7.201924 1.106183 6.844041 5.476392 5.539310 6.872445 2.532149 2.536555 7.732128 6.709954 7.858130 7.827831 7.947083 6.833311 0.000000 5.303347 4.309354 4.925348 5.444052 2.677178 5.188004 6.133927 2.174324 6.343949 7.382157 1.103200 5.699099 4.386055 5.602401 6.556540 3.102339 2.531271 6.827792 6.183954 7.167819 8.055653 8.009763 7.253849 1.795092 0.000000 5.312587 4.331842 5.422460 5.018869 2.670021 6.083512 5.304588 2.173395 7.312463 6.500753 1.103212 6.532068 5.523484 4.522827 5.773337 2.532449 3.102201 7.975115 7.163804 7.960541 6.988976 7.308096 6.373202 1.794781 1.788215 0.000000 0.6587004 0.5422315 0.4305637 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= 151 151 151 151 151 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 25925 LenC2= 5005 LenP2D= 15315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.84D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1211.75281299593 -1211.80380959876 -0.050996602823 -1212.09103215811 -0.287222559356 -1212.10416929393 -0.013137135821 -1212.11688276606 -0.012713472128 -1212.11755839429 -0.000675628231 -1212.11759141335 -0.000033019057 -1212.11759350515 -0.000002091798 -1212.11763950331 -0.000045998165 -1212.11763965850 -0.000000155190 -1212.11763963524 0.000000023264 -1212.11763969555 -0.000000060314 -1212.11763969700 -0.000000001449 -1212.11763969705 -0.000000000052 -1212.11763969709 -0.000000000033 -1212.11763970 15 1.208556398300e+03 -4.679572417002e+03 1.351449618119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64521572e-02 1.01080940e+00 4.48035068e-01 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 17 14 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000992568 -0.019268252 -0.045907390 -0.000448847 -0.005670721 0.011703842 -0.014605422 -0.008884517 0.025170248 0.014857136 -0.009929071 0.024055463 -0.001254007 0.003215632 -0.023671581 0.030521566 0.000944689 -0.002902776 -0.029789328 0.003370146 -0.003324834 0.001130653 0.025509297 0.014527345 -0.000425014 -0.003577294 0.006741717 0.000319603 -0.003569599 0.006496882 -0.000210556 0.002628199 -0.005870586 -0.001332582 -0.001264281 -0.008968936 0.000293136 0.008692008 -0.003502473 -0.000123084 0.008497326 -0.003463462 0.000852392 -0.001420159 -0.008898581 -0.005126734 -0.001878394 0.007500194 0.005987721 -0.002747569 0.006725529 0.006500476 0.001527869 -0.002988957 0.000279369 0.003527043 0.005348413 -0.000282711 -0.005894442 -0.000964295 -0.006424115 0.001844762 -0.002960152 -0.000041324 -0.006016172 -0.000957600 -0.000061252 0.003555007 0.005235204 0.000511726 0.004973488 0.005500599 0.005544958 0.000683519 -0.002642304 -0.005681194 0.001151487 -0.001981510 0.045907390 0.010632739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1212.14038824591 -1212.14040446725 -0.000016221338 -1212.14040432890 0.000000138346 -1212.14040452073 -0.000000191831 -1212.14040452227 -0.000000001539 -1212.14040452328 -0.000000001009 -1212.14040452333 -0.000000000052 -1212.14040452332 0.000000000014 -1212.14040452 8 1.207493750985e+03 -4.608320385752e+03 1.316838412077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 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 V V V V V V V V V V V V V V V V V V -100.687832 -65.567420 -18.771887 -18.771777 -18.769872 -9.959251 -9.958332 -9.958213 -9.891152 -9.889501 -9.889362 -9.167229 -6.990351 -6.980641 -6.980141 -5.181437 -3.593886 -3.591504 -3.591284 -0.940189 -0.916467 -0.914015 -0.741115 -0.691907 -0.684049 -0.681375 -0.572929 -0.561803 -0.554763 -0.496545 -0.453576 -0.446279 -0.424812 -0.424554 -0.418976 -0.387027 -0.366011 -0.361556 -0.358018 -0.343169 -0.339954 -0.338870 -0.327768 -0.322995 -0.322833 -0.289161 -0.288956 -0.275055 -0.265942 -0.263511 -0.246666 -0.244890 -0.234636 -0.042470 0.020602 0.049646 0.051408 0.082745 0.090328 0.092457 0.103700 0.110372 0.116612 0.128223 0.129044 0.157414 0.161043 0.166383 0.167813 0.171476 0.175633 0.176338 0.180510 0.186497 0.191643 0.192142 0.194237 0.195260 0.246847 0.259210 0.261867 0.268257 0.273402 0.275928 0.278242 0.286694 0.293036 0.295861 0.301506 0.307304 0.334649 0.372207 0.378984 0.396999 0.414360 0.455468 0.459850 0.466821 0.476957 0.515237 0.613902 0.628977 0.681698 0.740075 0.750870 0.765944 0.779048 0.796967 0.811550 0.828272 0.844884 0.876626 0.882290 0.901828 0.924868 0.934664 0.959895 0.987131 1.020324 1.046473 1.065521 1.068671 1.075046 1.075145 1.075711 1.079678 1.083186 1.109023 1.119338 1.131767 1.166970 1.247155 1.255753 1.272194 1.526176 1.587535 1.676533 4.759684 4.929407 5.008459 5.506879 5.900564 5.906042 5.940703 8.703481 22.467891 22.485213 22.486514 22.616459 22.617772 22.619668 41.462635 41.464523 41.524948 142.835046 217.582235 137.016951 92.156944 29.118464 29.118452 29.118571 15.961336 15.961336 15.961330 15.956635 15.956649 15.956647 21.397304 20.481077 20.495373 20.496149 13.067248 12.104439 12.104114 12.101576 2.535730 2.643569 2.655421 3.017440 1.608207 1.575219 1.570713 1.617843 1.537910 1.535902 1.759882 1.638859 1.626438 1.038292 1.092576 1.023854 1.694920 1.417412 1.501770 1.537311 1.249607 1.234170 1.265030 1.176437 1.302047 1.175515 1.949494 1.943925 2.172514 2.309504 2.240243 2.084216 2.232721 2.251591 3.070159 2.201572 1.803866 2.001117 1.330530 1.674546 1.190850 1.309508 1.317605 1.372194 1.209168 1.295823 1.496493 1.190524 1.210959 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0.00671 -0.03584 -0.02794 -0.05399 0.01602 -0.06397 -0.07810 -0.02028 -0.08120 -0.03897 -0.15430 0.02367 -0.03963 -0.14987 -0.02621 0.07775 0.05921 -0.18902 0.05885 -0.06334 0.23901 0.32355 0.01373 0.12843 -0.53216 0.43800 0.35065 -0.03699 0.58838 -0.23299 0.43394 0.52836 0.08048 0.19252 0.21549 -0.06558 -0.52903 -0.02591 0.32291 -0.09796 0.00266 0.12306 -0.00329 -0.00405 0.00372 -0.00422 -0.00085 0.00000 0.00100 0.00752 -0.01195 0.00786 0.01344 0.01038 -0.00283 0.00371 -0.00089 -0.00016 -0.00484 -0.00031 0.00147 0.00001 0.00009 -0.00006 -0.00004 0.00005 0.00042 -0.00002 -0.00006 0.00382 0.00000 -0.00004 0.00038 0.00005 0.00006 -0.00007 0.00122 0.00003 0.00102 -0.00085 -0.00195 0.00291 -0.00741 -0.00016 0.00398 0.00972 -0.00147 0.01058 -0.02556 -0.00170 -0.00820 0.01439 0.01143 -0.03134 0.01981 -0.03355 0.01161 -0.02663 0.01186 -0.06541 -0.08428 0.01928 -0.03006 -0.10441 0.04446 -0.07663 -0.00107 -0.05644 -0.01297 0.02597 -0.01525 -0.06468 0.01932 -0.04090 -0.01788 0.01083 0.01700 0.00617 -0.50567 -0.00663 -0.49668 -0.37205 -0.11530 -0.35611 -0.21300 -0.32634 -0.31559 0.97791 0.08852 -0.27379 0.14774 1.13923 -0.36137 0.72949 0.99115 0.30689 -0.01878 -0.75195 0.39359 -0.11261 0.28251 0.02349 0.04214 -0.16278 0.01209 0.37727 0.04911 -0.03233 -0.06393 0.33701 0.02831 -0.09550 -0.20336 0.20297 0.07278 0.06220 -0.04838 -0.42851 -0.16477 -0.65291 0.18924 -0.30630 -0.26602 -0.12398 0.07358 -0.10852 -0.18328 0.13995 -0.28169 -0.30824 -0.09852 -0.43347 -0.14038 0.69165 -0.64999 0.05626 -0.75113 -0.91529 -0.10583 -0.06678 0.99113 -0.64851 -0.74823 -0.01130 -1.14868 0.40509 -0.76275 -0.92897 -0.23985 -0.40086 0.11145 -0.13368 0.13108 -0.03870 -0.13929 0.15940 -0.01524 -0.15786 -0.00745 -0.07970 -0.05460 -0.07797 0.00999 -0.00654 -0.00341 -0.02695 0.05512 -0.04007 -0.06255 -0.12794 0.03186 -0.04695 -0.00086 0.00150 0.00789 -0.01574 -0.00537 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22404 0.97412 1.01217 1.07166 0.95932 1.80023 1.79923 1.78835 0.22833 0.22820 0.22898 0.88117 0.87074 0.73094 1.00067 0.97377 0.81987 0.74952 1.22062 0.89567 1.08498 0.83971 0.15857 1.97501 1.97399 1.97066 0.01042 0.01110 0.01130 0.42597 0.41189 0.39603 0.15580 0.18726 0.15138 1.13227 0.85965 0.92218 0.94244 0.99184 1.27010 1.18580 0.25945 0.52399 0.49018 1.13227 0.85965 0.92236 0.94261 0.98524 1.27469 1.18742 0.25336 0.52869 0.49060 1.13230 0.85962 0.92390 0.94255 1.28399 1.03181 1.12448 0.53703 0.30992 0.42856 1.17446 0.81430 0.74921 0.59226 0.68408 0.95782 0.92173 0.02419 0.15917 0.13136 1.17446 0.81430 0.74916 0.59258 0.67959 0.95996 0.92422 0.02032 0.16122 0.13273 1.17446 0.81430 0.74906 0.59341 0.96599 0.79548 0.80155 0.18131 0.03661 0.09545 1.17424 0.81436 0.72815 0.67220 0.90343 0.91994 0.89155 0.17325 0.21319 0.16061 1.17424 0.81436 0.72814 0.67231 0.90145 0.92068 0.89280 0.16989 0.21432 0.16289 1.17424 0.81436 0.72793 0.67338 0.93525 0.86609 0.91316 0.24001 0.11976 0.18813 0.51421 0.26413 0.51604 0.27671 0.51601 0.27656 0.51420 0.26458 0.51568 0.27269 0.51554 0.27320 0.50726 0.28985 0.50889 0.26407 0.50832 0.25682 0.50727 0.28995 0.50835 0.25703 0.50884 0.26370 0.50729 0.29044 0.50867 0.26137 0.50854 0.26036 Mulliken charges: 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 Cl Si O O O C C C C C C H H H H H H H H H H H H H H H -0.335591 1.370127 -0.577895 -0.576894 -0.574151 -0.208590 -0.208537 -0.207621 -0.650919 -0.651073 -0.652289 0.221664 0.207252 0.207429 0.221215 0.211630 0.211254 0.202891 0.227040 0.234865 0.202784 0.234613 0.227462 0.202276 0.229962 0.231099 0.00000 2.87518496e-02 6.40960028e-01 7.01979176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0731 1.6292 1.7843 2.4172 -67.0856 -77.9021 -90.7552 -0.3251 -0.0018 3.0741 11.4954 0.6788 -12.1742 -0.3251 -0.0018 3.0741 -1.7088 7.1368 83.6387 1.3090 -14.8800 19.2100 0.1181 1.9036 29.4767 0.3058 -1788.5775 -1405.9839 -802.2682 -4.1333 -0.1797 -0.4022 9.4741 0.4297 -4.6233 -554.0891 -450.5170 -378.0174 -0.2950 0.5939 -0.5315 0 -1212.1404045 5.594E-9 7.099E-6 8.5465221,0.5046965,-9.0512186,-0.2416998,-0.001302,2.2855432 C01 [X(C6H15Cl1O3Si1)] 0.0287518 0.64096 0.7019792 @ -0.000000524 -0.000004727 -0.000000655 -0.000001277 0.000026206 -0.000003839 -0.000015125 -0.000012939 -0.000002121 0.000010138 0.000009331 0.000000050 0.000004663 -0.000023196 0.000028723 0.000019346 0.000006679 -0.000001925 -0.000015372 -0.000004623 -0.000006495 -0.000002560 -0.000000359 -0.000019388 -0.000001447 0.000002095 0.000001019 -0.000000189 0.000003094 0.000000520 0.000000838 -0.000000658 0.000000325 -0.000001157 -0.000001351 0.000003809 -0.000001765 -0.000001193 0.000001597 0.000002986 -0.000000506 -0.000002122 0.000002793 -0.000001359 0.000002220 0.000000378 0.000001521 -0.000001568 -0.000000100 0.000001048 -0.000000427 -0.000000944 -0.000000752 0.000003189 -0.000001076 0.000000385 0.000001362 -0.000001310 0.000000212 0.000002535 0.000000728 0.000000158 -0.000000288 0.000000072 0.000001287 0.000000437 -0.000001076 0.000001240 -0.000000369 0.000000218 0.000000179 -0.000002507 0.000000698 -0.000000720 -0.000001725 0.000001065 -0.000001053 -0.000002357 183.6008999999999 AuxInfo=1/0/N:9,10,11,6,7,8,1,3,4,5,2/E:(1,2,3)(4,5,6)(8,9,10)/rA:26ClSiOOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000078398 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H15ClO3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.6008999999999 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,1,3,4,5,2/E:(1,2,3)(4,5,6)(8,9,10)/rA:26ClSiOOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4564.inp" -scrdir="/scratch/" chk=000078398-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 000078398 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 35 28 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000034 0.000008 0.120285 0.033168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.049135e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.8478587948 156 348 156 53 53 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.6008999999999 AuxInfo=1/0/N:9,10,11,6,7,8,1,3,4,5,2/E:(1,2,3)(4,5,6)(8,9,10)/rA:26ClSiOOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.196445 0.000000 3.225826 1.698372 0.000000 3.224457 1.698511 2.684821 0.000000 3.067317 1.709753 2.853620 2.855503 0.000000 3.674227 2.840513 1.477077 4.108495 3.656449 0.000000 3.682935 2.839425 4.111614 1.477100 3.644176 5.479338 0.000000 4.530892 2.833529 3.531163 3.546313 1.480620 4.341167 4.343654 0.000000 5.058120 4.078325 2.420910 4.998660 4.967530 1.526740 6.435183 5.390903 0.000000 5.052088 4.077531 5.000126 2.420952 4.968774 6.429949 1.526711 5.417036 7.126374 0.000000 5.348115 4.084177 4.863707 4.911845 2.424051 5.425204 5.488186 1.526645 6.542321 6.635865 0.000000 3.189782 3.082599 2.116660 4.397074 4.048084 1.107758 5.623607 5.008696 2.187353 6.648244 6.006781 0.000000 3.990368 3.135495 2.121211 4.603868 3.401658 1.108569 5.938732 3.931828 2.186975 7.006666 4.784880 1.798116 0.000000 4.024979 3.139330 4.600820 2.120814 3.390386 5.940249 1.108553 3.925381 7.002465 2.186855 4.861234 6.148021 6.214136 0.000000 3.188838 3.075463 4.408683 2.116742 4.016472 5.627628 1.107833 4.992078 6.670565 2.187630 6.038816 5.551979 6.137272 1.798326 0.000000 4.954102 3.112824 3.924911 3.253727 2.121751 4.991109 3.856932 1.108360 5.928542 4.729301 2.186819 5.676591 4.764215 3.345905 4.679849 0.000000 4.936314 3.074219 3.193145 3.875386 2.124202 3.836817 4.936033 1.108513 4.670730 5.884259 2.187517 4.681960 3.366376 4.705769 5.616302 1.797211 0.000000 5.673895 4.966605 3.392400 6.025603 5.731658 2.171364 7.442184 6.168996 1.106022 8.189240 7.174676 2.532927 2.532881 7.989855 7.606836 6.815346 5.416285 0.000000 5.694631 4.329330 2.675524 5.103859 5.019653 2.175958 6.578751 5.135276 1.103305 7.168811 6.300366 3.103630 2.532893 7.069516 6.985685 5.600616 4.266298 1.794529 0.000000 5.164480 4.287921 2.668649 4.916072 5.472910 2.172460 6.294171 5.993101 1.103000 6.818198 7.264607 2.529699 3.101076 7.008650 6.476970 6.388350 5.358253 1.794908 1.789176 0.000000 5.674304 4.965661 6.028812 3.392548 5.725672 7.439459 2.171510 6.185639 8.193571 1.106032 7.270242 7.590672 7.991800 2.531586 2.534964 5.449888 6.766494 9.243993 8.263679 7.875831 0.000000 5.138499 4.285400 4.925351 2.670903 5.474528 6.289663 2.172745 6.024562 6.829935 1.103001 7.347034 6.442223 7.013822 3.101211 2.529048 5.438159 6.350356 7.878316 6.941363 6.364029 1.794964 0.000000 5.693610 4.330570 5.094538 2.673113 5.035769 6.566888 2.175500 5.179414 7.149089 1.103297 6.419804 6.957988 7.078633 2.533487 3.103524 4.349478 5.563898 8.243303 7.021003 6.897715 1.794512 1.789101 0.000000 6.402309 4.966933 5.584596 5.630546 3.396949 6.148825 6.206526 2.173069 7.106784 7.201923 1.106183 6.844040 5.476391 5.539310 6.872445 2.532149 2.536555 7.732128 6.709953 7.858129 7.827830 7.947084 6.833311 0.000000 5.303346 4.309355 4.925348 5.444052 2.677178 5.188003 6.133927 2.174324 6.343949 7.382156 1.103200 5.699098 4.386054 5.602401 6.556540 3.102339 2.531271 6.827792 6.183954 7.167818 8.055653 8.009763 7.253849 1.795093 0.000000 5.312587 4.331843 5.422460 5.018870 2.670021 6.083512 5.304588 2.173395 7.312464 6.500752 1.103212 6.532068 5.523485 4.522828 5.773337 2.532449 3.102202 7.975116 7.163805 7.960541 6.988975 7.308096 6.373203 1.794781 1.788216 0.000000 C6H15ClO3Si 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 0 0 0 0 0 0 0 183.6008999999999 AuxInfo=1/0/N:9,10,11,6,7,8,1,3,4,5,2/E:(1,2,3)(4,5,6)(8,9,10)/rA:26ClSiOOOCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s6;s7;s8;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6587005 0.5422315 0.4305637 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= 5460 NPrTT= 25925 LenC2= 5005 LenP2D= 15315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.84D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1211.78654503345 -1211.79023938074 -0.003694347296 -1212.09678765758 -0.306548276840 -1212.11265364925 -0.015865991671 -1212.13805532991 -0.025401680658 -1212.14008520213 -0.002029872217 -1212.14019981141 -0.000114609286 -1212.14020521345 -0.000005402038 -1212.14040539629 -0.000200182842 -1212.14040569684 -0.000000300545 -1212.14040569737 -0.000000000536 -1212.14040571540 -0.000000018030 -1212.14040572074 -0.000000005332 -1212.14040572090 -0.000000000166 -1212.14040572091 -0.000000000012 -1212.14040572093 -0.000000000016 -1212.14040572 16 1.207493754580e+03 -4.608320480664e+03 1.316838461569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.74D-15 1.23D-09 XBig12= 1.09D+02 4.63D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.74D-15 1.23D-09 XBig12= 2.16D+01 7.28D-01. 78 vectors produced by pass 2 Test12= 6.74D-15 1.23D-09 XBig12= 1.13D-01 5.62D-02. 78 vectors produced by pass 3 Test12= 6.74D-15 1.23D-09 XBig12= 2.66D-05 6.64D-04. 42 vectors produced by pass 4 Test12= 6.74D-15 1.23D-09 XBig12= 1.91D-09 4.85D-06. 4 vectors produced by pass 5 Test12= 6.74D-15 1.23D-09 XBig12= 1.33D-13 5.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.534 0.095 105.780 0.096 -4.251 101.052 155.539 0.259 147.411 0.318 -9.836 170.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT783.100S 2017-06-13T11:09:57.000+02:00 -100.68783 -65.56742 -18.77189 -18.77178 -18.76987 -9.95925 -9.95833 -9.95821 -9.89115 -9.88950 -9.88936 -9.16723 -6.99035 -6.98064 -6.98014 -5.18144 -3.59388 -3.59150 -3.59128 -0.94019 -0.91647 -0.91401 -0.74111 -0.69191 -0.68405 -0.68138 -0.57293 -0.56180 -0.55476 -0.49654 -0.45358 -0.44628 -0.42481 -0.42455 -0.41898 -0.38703 -0.36601 -0.36156 -0.35802 -0.34317 -0.33995 -0.33887 -0.32777 -0.32300 -0.32283 -0.28916 -0.28896 -0.27506 -0.26594 -0.26351 -0.24667 -0.24489 -0.23464 -0.04247 0.02060 0.04965 0.05141 0.08275 0.09033 0.09246 0.10370 0.11037 0.11662 0.12822 0.12904 0.15742 0.16104 0.16638 0.16781 0.17148 0.17563 0.17634 0.18051 0.18650 0.19164 0.19214 0.19424 0.19526 0.24685 0.25922 0.26187 0.26826 0.27340 0.27593 0.27824 0.28669 0.29304 0.29586 0.30151 0.30730 0.33465 0.37221 0.37898 0.39701 0.41437 0.45547 0.45986 0.46683 0.47695 0.51525 0.61390 0.62897 0.68169 0.74007 0.75087 0.76594 0.77905 0.79696 0.81155 0.82827 0.84489 0.87663 0.88229 0.90183 0.92487 0.93466 0.95989 0.98713 1.02032 1.04647 1.06552 1.06867 1.07505 1.07515 1.07571 1.07968 1.08319 1.10902 1.11934 1.13176 1.16697 1.24716 1.25575 1.27219 1.52618 1.58754 1.67654 4.75969 4.92941 5.00846 5.50688 5.90056 5.90604 5.94070 8.70348 22.46789 22.48521 22.48651 22.61646 22.61777 22.61967 41.46264 41.46452 41.52495 142.83505 217.58224 1-A. Mulliken charges: 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 Cl Si O O O C C C C C C H H H H H H H H H H H H H H H -0.335608 1.370165 -0.577897 -0.576897 -0.574177 -0.208588 -0.208539 -0.207589 -0.650923 -0.651074 -0.652284 0.221666 0.207250 0.207427 0.221216 0.211619 0.211243 0.202892 0.227040 0.234867 0.202785 0.234614 0.227462 0.202274 0.229959 0.231097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Si O O O C C C C C C -0.335608 1.370165 -0.577897 -0.576897 -0.574177 0.220328 0.220104 0.215274 0.013875 0.013787 0.011047 0.00000 -2.96816278e-02 6.49998391e-01 -6.93620937e-01 1.16534342e+02 9.53197524e-02 1.05779727e+02 9.57287173e-02 -4.25093274e+00 1.01051886e+02 -15.3222 0.0009 0.0014 0.0026 1.0375 11.0753 13.1419 19.1244 22.5731 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.0959 19.0178 22.5426 25.7312 35.1754 49.5318 66.3474 82.6016 101.6937 197.5141 201.6312 240.0995 242.9452 249.8562 261.5676 269.2461 284.2460 301.9808 389.3141 429.6825 484.1876 626.6850 713.7149 714.4425 804.6044 805.0707 805.4300 930.9735 953.2743 959.9161 1049.0719 1055.4988 1076.1667 1102.7790 1103.2656 1105.1532 1131.7596 1136.0133 1138.5282 1260.1324 1263.1012 1264.5568 1359.5568 1363.2381 1366.5477 1393.8991 1394.1907 1394.8362 1456.3459 1456.5958 1456.8015 1475.7210 1476.5558 1477.7092 1488.4218 1490.3897 1491.9614 2967.6383 2969.6635 2970.6180 2992.9109 2993.9032 2994.1681 3025.0292 3029.9588 3030.8441 3090.0044 3091.1053 3091.2902 3107.4818 3108.2346 3108.6526 3.6093 3.1319 2.8731 2.0888 1.8801 2.0646 3.5239 5.4703 6.4664 4.7072 2.8588 1.4059 1.4480 1.3881 3.3631 2.4958 3.4150 7.5671 3.8261 4.8235 8.4631 6.1639 5.3560 5.0339 1.0888 1.0885 1.0883 2.5883 2.5556 2.6579 4.3388 5.1343 5.4413 2.1923 2.1925 2.1625 1.4415 1.4476 1.4558 1.1368 1.1306 1.1262 1.2444 1.2413 1.2373 1.2534 1.2552 1.2571 1.0407 1.0405 1.0406 1.0539 1.0498 1.0481 1.0775 1.0795 1.0809 1.0556 1.0562 1.0564 1.0367 1.0366 1.0366 1.1078 1.1075 1.1073 1.0982 1.0983 1.0983 1.1017 1.1018 1.1018 0.0004 0.0007 0.0009 0.0008 0.0014 0.0030 0.0091 0.0220 0.0394 0.1082 0.0685 0.0478 0.0504 0.0511 0.1356 0.1066 0.1626 0.4066 0.3417 0.5247 1.1690 1.4263 1.6074 1.5139 0.4153 0.4157 0.4160 1.3217 1.3683 1.4430 2.8134 3.3701 3.7129 1.5708 1.5723 1.5562 1.0879 1.1007 1.1118 1.0635 1.0628 1.0611 1.3552 1.3591 1.3614 1.4348 1.4375 1.4410 1.3005 1.3007 1.3012 1.3522 1.3486 1.3485 1.4065 1.4127 1.4175 5.4774 5.4882 5.4925 5.4713 5.4743 5.4753 5.9729 5.9905 5.9931 6.1779 6.1831 6.1837 6.2682 6.2714 6.2733 1.3066 0.7423 0.1390 0.7000 1.5012 4.9922 2.4167 1.8443 7.3046 17.8517 1.9410 4.5604 0.7010 2.4894 23.3478 22.6536 7.1735 2.1170 4.5339 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