Gaussian 09 GINC-KIMIK2027 CBGUSER 000144720 EM64L-G09RevD.01 20-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 107.102061 0 1 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2,3)/CRV:4.2,5.1/rA:15P1SiCCCC2HHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11389.inp" -scrdir="/scratch/" chk=000144720.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 000144720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 31 28 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 27.9769284 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 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 3 4 5 6 7 8 9 10 11 12 13 14 15 1.4849 1.8759 1.8758 1.8759 1.8793 1.0941 1.094 1.094 1.094 1.0941 1.094 1.0942 1.0941 1.094 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 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 109.2507 109.2526 109.6931 109.2516 109.6868 109.6899 110.7416 110.6228 110.7357 108.1966 108.2492 108.199 110.6311 110.7477 110.7427 108.1904 108.1885 108.2435 110.7398 110.742 110.6305 108.2452 108.1959 108.1908 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 A25 A26 1 1 6 6 2 2 13 13 -1 -2 179.9993 estimate D2E/DX2|estimate D2E/DX2 179.9857 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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 -60.2183 59.7353 179.6881 -179.6844 -59.7307 60.222 60.0462 179.9999 -60.0474 -59.7343 60.2209 -179.684 59.7323 179.6875 -60.2174 179.9973 -60.0474 60.0476 179.684 -60.2244 59.7273 60.2185 -179.6899 -59.7382 -60.0446 60.047 179.9987 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 77 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 1953 NPrTT= 8929 LenC2= 1875 LenP2D= 6254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.37D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00860 0.01087 0.01088 0.01566 0.03158 0.05113 0.05687 0.06041 0.06049 0.06084 0.06085 0.06087 0.07543 0.07679 0.14096 0.15964 0.16000 0.16000 0.16000 0.16000 0.16002 0.16052 0.16085 0.18314 0.18324 0.20466 0.20947 0.20953 0.21672 0.34332 0.34340 0.34343 0.34347 0.34349 0.34350 0.34351 0.34427 0.36791 0.54825 RFO step: Lambda=-5.78283856D-07. 1 2 3 0.00159465 0.00000557 0.00000000 0.00000468 0.00000187 0.00000187 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 3.01885 3.61583 3.61549 3.61593 3.55170 2.08678 2.08974 2.08682 2.08968 2.08681 2.08677 2.08681 2.08681 2.08969 1.93223 1.93053 1.88871 1.93241 1.88969 1.88872 1.93558 1.92639 1.93406 1.88931 1.88778 1.88924 1.92619 1.93492 1.93505 1.88911 1.88932 1.88777 1.93570 1.93430 1.92613 1.88772 1.88934 1.88918 3.13876 3.14653 -1.02431 1.06940 -3.12115 3.11018 -1.07930 1.01333 1.04402 3.13773 -1.05283 -1.07306 1.01983 3.11688 1.07455 -3.11574 -1.01869 -3.14079 -1.04790 1.04915 -3.11427 -1.01728 1.07527 1.02031 3.11731 -1.07333 -1.04812 1.04888 3.14142 -0.00020 0.00010 0.00009 0.00009 -0.00007 0.00008 0.00010 0.00007 0.00009 0.00008 0.00008 0.00008 0.00007 0.00010 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00004 -0.00003 -0.00005 -0.00003 -0.00001 0.00005 0.00005 -0.00002 -0.00002 -0.00005 0.00005 0.00004 0.00000 -0.00005 -0.00003 -0.00002 0.00015 -0.00020 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00016 0.00052 0.00052 0.00053 -0.00036 0.00014 -0.00004 0.00014 -0.00004 0.00014 0.00015 0.00014 0.00014 -0.00004 0.00007 0.00010 -0.00001 0.00009 -0.00017 -0.00009 0.00037 -0.00029 0.00037 -0.00013 -0.00021 -0.00013 -0.00036 0.00038 0.00040 -0.00013 -0.00012 -0.00020 0.00038 0.00037 -0.00032 -0.00021 -0.00013 -0.00013 0.00252 -0.00549 0.00038 0.00025 0.00014 0.00015 0.00002 -0.00009 0.00020 0.00008 -0.00004 -0.00010 -0.00025 0.00003 0.00014 -0.00001 0.00027 -0.00002 -0.00017 0.00011 -0.00008 0.00017 0.00004 -0.00030 -0.00005 -0.00018 -0.00009 0.00017 0.00003 -0.00024 -0.00011 -0.00012 -0.00012 0.00004 0.00007 0.00032 0.00008 0.00032 0.00008 0.00008 0.00007 0.00008 0.00032 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00009 0.00042 -0.00012 -0.00004 -0.00012 -0.00005 0.00041 -0.00009 -0.00012 -0.00004 -0.00005 -0.00012 -0.00010 -0.00011 0.00040 -0.00012 -0.00004 -0.00004 0.00013 -0.00042 -0.00070 -0.00053 -0.00040 -0.00069 -0.00053 -0.00040 -0.00069 -0.00053 -0.00040 -0.00001 0.00015 -0.00014 -0.00002 0.00015 -0.00014 -0.00003 0.00014 -0.00015 0.00031 0.00003 0.00017 0.00028 0.00000 0.00014 0.00031 0.00002 0.00016 -0.00040 0.00042 0.00040 0.00041 -0.00032 0.00021 0.00028 0.00022 0.00028 0.00022 0.00022 0.00022 0.00021 0.00028 0.00011 0.00008 -0.00001 0.00007 -0.00019 -0.00007 0.00028 0.00012 0.00025 -0.00018 -0.00032 -0.00018 0.00005 0.00029 0.00028 -0.00017 -0.00017 -0.00031 0.00029 0.00027 0.00008 -0.00032 -0.00017 -0.00017 0.00265 -0.00591 -0.00032 -0.00028 -0.00026 -0.00054 -0.00050 -0.00049 -0.00049 -0.00045 -0.00044 -0.00011 -0.00010 -0.00011 0.00012 0.00014 0.00012 -0.00005 -0.00003 -0.00005 0.00024 0.00020 0.00021 -0.00001 -0.00005 -0.00004 0.00022 0.00019 0.00020 3.01845 3.61624 3.61589 3.61634 3.55138 2.08700 2.09002 2.08704 2.08996 2.08703 2.08699 2.08703 2.08703 2.08997 1.93235 1.93061 1.88869 1.93248 1.88950 1.88864 1.93586 1.92651 1.93431 1.88914 1.88746 1.88906 1.92624 1.93522 1.93533 1.88894 1.88915 1.88746 1.93599 1.93456 1.92621 1.88740 1.88916 1.88901 3.14141 3.14062 -1.02463 1.06913 -3.12141 3.10963 -1.07980 1.01285 1.04352 3.13728 -1.05326 -1.07317 1.01973 3.11677 1.07467 -3.11560 -1.01857 -3.14084 -1.04793 1.04911 -3.11404 -1.01707 1.07548 1.02030 3.11726 -1.07337 -1.04790 1.04907 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000058 0.008444 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.576083e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 3 4 5 6 7 8 9 10 11 12 13 14 15 1.5975 1.9134 1.9132 1.9135 1.8795 1.1043 1.1058 1.1043 1.1058 1.1043 1.1043 1.1043 1.1043 1.1058 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 110.7089 110.6114 108.2149 110.7189 108.2711 108.2155 110.9005 110.3741 110.8137 108.2497 108.1621 108.2452 110.3626 110.8628 110.8702 108.2378 108.25 108.1615 110.9073 110.8271 110.3592 108.1584 108.251 108.2421 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 1 6 2 13 -1 179.8379 -DE/DX|=|0.0001 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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 -58.6885 61.2723 -178.8288 178.2001 -61.8392 58.0597 59.8178 179.7786 -60.3225 -61.482 58.432 178.5841 61.5673 -178.5187 -58.3667 -179.9541 -60.0401 60.112 -178.4347 -58.2856 61.6083 58.4597 178.6087 -61.4974 -60.0528 60.0963 -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 0 107.102061 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2,3)/CRV:4.2,5.1/rA:15P1SiCCCC2HHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.364200 0.000000 4.369186 1.875933 0.000000 4.369101 1.875766 3.059076 0.000000 4.369093 1.875880 3.059204 3.059050 0.000000 1.484900 1.879300 3.070327 3.070074 3.070225 0.000000 4.402616 2.483931 1.094089 3.269257 4.014080 3.280336 0.000000 5.393760 2.482296 1.094045 3.263353 3.263432 4.022575 1.772442 0.000000 4.402444 2.483820 1.094046 4.013864 3.269298 3.280239 1.773032 1.772433 0.000000 5.393732 2.482259 3.263436 1.094048 3.263405 4.022436 3.567751 3.090086 4.266994 0.000000 4.402586 2.483900 3.269354 1.094145 4.014046 3.280169 3.102658 3.567791 4.274426 1.772419 0.000000 4.402510 2.483759 4.013944 1.094039 3.269198 3.280057 4.274393 4.266936 4.875491 1.772313 1.773007 0.000000 4.402483 2.483949 4.014189 3.269251 1.094215 3.280221 4.875814 4.267161 4.274559 3.567748 4.274492 3.102503 0.000000 4.402424 2.483909 3.269430 4.013956 1.094118 3.280240 4.274577 3.567831 3.102679 4.267076 4.875722 4.274367 1.773147 0.000000 5.393730 2.482355 3.263512 3.263472 1.094048 4.022558 4.267142 3.090122 3.567748 3.090205 4.267190 3.567759 1.772538 1.772402 0.000000 3.1834971 1.2179429 1.2179183 -9.86909 -6.30570 -5.06645 -4.52087 -4.52087 -4.51904 -3.47773 -3.47613 -3.47612 -0.67215 -0.64932 -0.61724 -0.61723 -0.46768 -0.38498 -0.36844 -0.36843 -0.35171 -0.35170 -0.34448 -0.34082 -0.28086 -0.28085 -0.27556 -0.24844 -0.24843 -0.06145 -0.06144 0.06989 0.08627 0.09073 0.09074 0.12372 0.14430 0.14430 0.16329 0.16961 0.18786 0.18790 0.19154 0.19154 0.21581 0.21889 0.26462 0.26462 0.27425 0.28202 0.28202 0.30928 0.33349 0.33352 0.39784 0.41352 0.41354 0.43457 0.49616 0.49617 0.53193 0.55198 0.55201 0.69658 0.77219 0.84368 0.85675 0.90084 0.90088 1.03031 1.03033 1.09562 1.09970 1.10653 1.10655 1.16547 1.16551 1.21965 4.63428 4.63428 4.75576 5.02114 5.02116 5.09277 5.56068 6.23616 22.56164 22.59336 22.60921 22.60924 142.91304 166.58317 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 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 -76.31836 -65.44359 -9.89521 -9.86912 -9.86911 -9.86909 -6.30570 -5.06645 -4.52087 -4.52087 -4.51904 -3.47773 -3.47613 -3.47612 -0.67215 -0.64932 -0.61724 -0.61723 -0.46768 -0.38498 -0.36844 -0.36843 -0.35171 -0.35170 -0.34448 -0.34082 -0.28086 -0.28085 -0.27556 -0.24844 -0.24843 -0.06145 -0.06144 0.06989 0.08627 0.09073 0.09074 0.12372 0.14430 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-0.11081 -0.00693 0.05595 0.02501 -0.01036 -0.05793 0.07200 -0.00005 0.02452 -0.00483 -0.00778 -0.07543 -0.05713 0.00693 -0.02004 0.02447 -0.06258 0.00003 -0.06989 -0.05210 0.02174 -0.03720 0.01493 -0.12507 -0.03301 0.00634 0.02182 0.02424 -0.14194 0.15566 -0.11924 0.01178 0.01879 -0.82443 -0.57397 -0.00014 0.58855 0.62128 -0.20846 -0.13351 0.63831 -0.00135 0.00112 -0.00911 -0.00092 -0.00034 -0.01198 0.03157 0.00025 0.00240 0.00544 0.02209 -0.00687 0.00594 0.00061 0.00005 0.00024 0.00028 0.00372 -0.00034 -0.00052 0.00065 0.00372 0.00001 0.00000 0.00049 -0.00012 0.00328 -0.00230 -0.00193 -0.01278 -0.00078 0.01077 -0.03040 0.04507 -0.03620 0.00454 0.12417 0.08585 0.10153 0.00004 0.00520 -0.00348 0.06990 0.06224 -0.03494 0.10519 -0.02414 0.30724 -0.37309 0.04003 -0.21654 0.50190 0.13693 -0.85823 0.56177 1.06705 0.84966 -0.35290 -1.03843 1.29267 -0.00034 0.21715 0.04964 0.07794 -0.41206 0.12406 -0.01488 0.19789 -0.06778 0.17389 0.00025 -0.59589 -0.44414 0.12991 -0.47454 0.19058 -0.65838 0.35040 -0.06719 0.12042 -0.55833 0.25097 -0.67259 -1.00026 0.09842 -0.03357 1.45955 1.12293 0.00027 -1.13966 -1.20279 -0.14401 -0.09193 -0.83666 0.00481 -0.00399 0.00029 0.24670 0.09042 0.01877 -0.21856 -0.02747 -0.01788 -0.05751 -0.14338 0.04461 -0.04251 -0.00911 1 P 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 P 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74252 1.22686 0.95850 1.02746 0.98815 1.12005 1.84131 1.82616 1.82616 0.16565 0.16820 0.16820 0.63713 0.49662 0.49663 0.19237 0.45315 0.45316 0.74951 1.22063 0.89524 1.08674 0.80567 0.25658 1.97254 1.97694 1.97694 0.01145 0.00924 0.00924 0.41611 0.46133 0.46135 0.11159 0.11454 0.11447 1.17412 0.81443 0.70683 0.81751 0.91563 0.93629 0.92733 0.22702 0.25662 0.24533 1.17412 0.81443 0.70683 0.81753 0.91563 0.91858 0.94508 0.22706 0.23442 0.26755 1.17412 0.81443 0.70681 0.81758 0.91562 0.94052 0.92304 0.22705 0.26197 0.24010 1.17479 0.81350 0.79540 0.78267 1.05190 0.73882 0.73883 -0.03837 0.31838 0.31836 0.50686 0.24714 0.50655 0.25341 0.50688 0.24711 0.50655 0.25339 0.50684 0.24716 0.50688 0.24708 0.50681 0.24720 0.50685 0.24713 0.50655 0.25337 -1.5535 -0.0002 0.0002 1.5535 -53.4962 -52.0876 -52.0868 0.0004 0.0005 -0.0002 -0.9393 0.4693 0.4700 0.0004 0.0005 -0.0002 -38.9070 1.0013 3.5441 -7.1648 -0.0004 -0.0010 -7.1663 -1.0001 -3.5509 0.0007 -967.8983 -317.4979 -317.4651 0.0050 -0.0044 -0.9337 -0.0003 -3.3212 -0.0029 -218.0521 -218.0443 -105.8285 -0.0018 3.3214 0.9383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107.102061 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2,3)/CRV:4.2,5.1/rA:15P1SiCCCC2HHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.476977 0.000000 4.465008 1.913413 0.000000 4.461152 1.913233 3.148123 0.000000 4.461235 1.913468 3.146465 3.148358 0.000000 1.597508 1.879478 3.072754 3.073698 3.072810 0.000000 4.483112 2.527479 1.104278 3.354373 4.105042 3.283263 0.000000 5.506135 2.521378 1.105840 3.368144 3.370849 4.036314 1.790850 0.000000 4.488375 2.526310 1.104300 4.105673 3.345727 3.286200 1.788611 1.790817 0.000000 5.502841 2.521036 3.369686 1.105813 3.370674 4.036919 3.670215 3.216756 4.380261 0.000000 4.481611 2.526812 3.351639 1.104295 4.106251 3.285726 3.183869 3.664251 4.359865 1.790708 0.000000 4.480376 2.526897 4.106109 1.104272 3.351483 3.286442 4.361502 4.380302 4.967692 1.790827 1.788596 0.000000 4.479954 2.527632 4.105156 3.352893 1.104293 3.285426 4.968241 4.382977 4.353911 3.668890 4.360171 3.181889 0.000000 4.482186 2.526539 3.347800 4.105928 1.104295 3.284547 4.354597 3.666601 3.172246 4.381901 4.967829 4.359031 1.788578 0.000000 5.502906 2.521207 3.368665 3.370082 1.105817 4.036223 4.381981 3.220253 3.660698 3.219653 4.381981 3.666419 1.790857 1.790758 0.000000 3.0150404 1.1680112 1.1676775 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 8929 LenC2= 1873 LenP2D= 6225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.88D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -787.647880081920 -787.811071311887 -0.163191229967 -787.964640593826 -0.153569281938 -787.283770919721 0.680869674105 -787.970833170371 -0.687062250650 -788.053301769151 -0.082468598780 -788.054543395185 -0.001241626034 -788.054826661749 -0.000283266564 -788.054828544046 -0.000001882297 -788.054928329073 -0.000099785026 -788.054928412887 -0.000000083814 -788.054928412271 0.000000000616 -788.054928412913 -0.000000000643 -788.054928414782 -0.000000001869 -788.054928414833 -0.000000000051 -788.054928414832 0.000000000001 -788.054928415 16 7.858718766903e+02 -2.524264109514e+03 6.212900422583e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.11197290e-01 -8.03235169e-05 8.45835960e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 14 6 6 6 6 1 1 1 1 1 1 1 1 1 0.144874367 0.000001260 0.000023113 0.007042898 0.000044873 -0.000048972 0.002362047 0.004625886 0.003248771 0.002313422 0.000528243 -0.005712856 0.002377305 -0.005241228 0.002400269 -0.146965208 0.000006231 -0.000014026 0.001702008 0.006722267 -0.001513704 -0.007411436 -0.000129697 -0.000116572 0.001700757 0.000775139 0.006860620 -0.007384841 0.000016796 0.000197929 0.001677300 0.005497802 -0.004091562 0.001720023 -0.004704310 -0.005061536 0.001675134 -0.006288708 -0.002663859 0.001697137 -0.002024336 0.006560169 -0.007380912 0.000169784 -0.000067784 0.146965208 0.030989813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.071380973406 -788.071403367238 -0.000022393833 -788.071402516216 0.000000851022 -788.071402925817 -0.000000409600 -788.071404558404 -0.000001632587 -788.071404612036 -0.000000053632 -788.071404612141 -0.000000000105 -788.071404612144 -0.000000000004 -788.071404612 8 7.852318990677e+02 -2.508587478648e+03 6.137414810630e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -76.332531 -65.454044 -9.910988 -9.877713 -9.877649 -9.877604 -6.312591 -5.074686 -4.528562 -4.528561 -4.526200 -3.486324 -3.484393 -3.484392 -0.658077 -0.632786 -0.615947 -0.615837 -0.472714 -0.384459 -0.366424 -0.366384 -0.351707 -0.351637 -0.348093 -0.341856 -0.280280 -0.280211 -0.276472 -0.237610 -0.237586 -0.075912 -0.075896 0.058376 0.072176 0.082830 0.083020 0.110352 0.140639 0.140826 0.158042 0.162891 0.179857 0.179998 0.185714 0.185965 0.205223 0.225111 0.258058 0.258086 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2.340019 3.650116 2.118586 2.766974 3.051310 2.818574 2.820021 2.718688 2.719040 2.575867 2.560196 2.560122 2.664604 2.608210 2.608251 2.481279 11.454791 11.454792 11.375751 9.676296 9.676632 9.929286 22.144029 25.313005 57.393986 57.399061 57.391810 57.391814 369.780751 431.191326 7.852318990677D+02 PT276.900S 2017-07-20T00:21:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P Si C C C C H H H H H H H H H 0.211725 1.349915 -1.021124 -1.021247 -1.021241 -0.694263 0.246001 0.240040 0.246007 0.240056 0.246005 0.246037 0.245992 0.246021 0.240076 0.00000 -9.87760 -6.31259 -5.07469 -4.52856 -4.52856 -4.52620 -3.48632 -3.48439 -3.48439 -0.65808 -0.63279 -0.61595 -0.61584 -0.47271 -0.38446 -0.36642 -0.36638 -0.35171 -0.35164 -0.34809 -0.34186 -0.28028 -0.28021 -0.27647 -0.23761 -0.23759 -0.07591 -0.07590 0.05838 0.07218 0.08283 0.08302 0.11035 0.14064 0.14083 0.15804 0.16289 0.17986 0.18000 0.18571 0.18597 0.20522 0.22511 0.25806 0.25809 0.27794 0.28233 0.28245 0.29467 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 P 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74257 1.22680 0.95953 1.02640 1.00892 1.04038 1.83644 1.82578 1.82578 0.16557 0.16840 0.16840 0.60833 0.48396 0.48393 0.20211 0.49485 0.49477 0.74952 1.22062 0.89542 1.08670 0.81022 0.27739 1.97207 1.97616 1.97617 0.01175 0.00956 0.00956 0.40855 0.45672 0.45679 0.10198 0.12529 0.12501 1.17418 0.81446 0.70564 0.82633 0.90868 0.92215 0.91797 0.22808 0.25905 0.24758 1.17418 0.81446 0.70564 0.82655 0.90871 0.91406 0.92612 0.22804 0.23634 0.27020 1.17418 0.81446 0.70563 0.82645 0.90869 0.92405 0.91603 0.22804 0.26448 0.24222 1.17498 0.81360 0.79638 0.83424 1.01490 0.70193 0.70198 0.04612 0.32448 0.32446 0.50287 0.25177 0.50248 0.26216 0.50287 0.25187 0.50247 0.26209 0.50285 0.25182 0.50286 0.25181 0.50286 0.25179 0.50286 0.25185 0.50248 0.26211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P Si C C C C H H H H H H H H H 0.237072 1.330518 -1.004109 -1.004304 -1.004223 -0.733073 0.245369 0.235359 0.245253 0.235439 0.245333 0.245325 0.245343 0.245289 0.235410 0.00000 -7.12675190e-01 -1.48212061e-03 -2.52935126e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8114 -0.0038 -0.0064 1.8115 -53.6137 -52.3715 -52.3666 -0.0065 -0.0030 -0.0020 -0.8298 0.4125 0.4173 -0.0065 -0.0030 -0.0020 -39.3847 0.9643 3.3825 -8.5646 0.0069 0.0178 -8.5764 -0.9030 -3.2057 0.0034 -998.8104 -331.3236 -331.6891 0.3095 0.4562 -0.4794 0.0481 -2.5124 0.0040 -228.1865 -228.2616 -110.5553 -0.0045 3.0626 0.9315 0 -788.0714046 7.549E-9 7.5E-5 -0.6169345,0.3066486,0.3102859,-0.0048646,-0.0022347,-0.0014753 C01[X(C4H9P1Si1)] -0.7126752 -0.0014821 -0.0025294 @ -0.000202609 0.000058456 0.000080737 0.000089247 0.000079287 0.000118962 0.000035450 -0.000067673 -0.000052222 0.000084740 -0.000012512 0.000062979 0.000072759 0.000061217 -0.000030016 0.000132627 -0.000116871 -0.000191051 0.000017524 0.000085417 0.000008898 -0.000100556 0.000031704 0.000010979 0.000006561 0.000030220 0.000076679 -0.000094740 -0.000003621 -0.000010093 0.000010408 0.000049134 -0.000071417 0.000013112 -0.000043828 -0.000081129 0.000016675 -0.000089989 -0.000003641 0.000013565 -0.000042469 0.000072813 -0.000094762 -0.000018471 0.000007522 107.102061 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2,3)/CRV:4.2,5.1/rA:15P1SiCCCC2HHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000144720 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H9PSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 107.102061 0 1 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2,3)/CRV:4.2,5.1/rA:15P1SiCCCC2HHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23382.inp" -scrdir="/scratch/" chk=000144720-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 31 28 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 27.9769284 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 0 0 0 0 0 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 (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| 0.000202 0.000078 0.012802 0.005078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.480921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 321.5427020266 94 204 94 31 31 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107.102061 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2,3)/CRV:4.2,5.1/rA:15P1SiCCCC2HHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.476976 0.000000 4.465008 1.913413 0.000000 4.461152 1.913234 3.148122 0.000000 4.461235 1.913469 3.146466 3.148359 0.000000 1.597508 1.879478 3.072754 3.073698 3.072810 0.000000 4.483112 2.527480 1.104278 3.354374 4.105043 3.283263 0.000000 5.506134 2.521377 1.105840 3.368144 3.370849 4.036314 1.790850 0.000000 4.488374 2.526309 1.104300 4.105673 3.345728 3.286199 1.788611 1.790817 0.000000 5.502841 2.521037 3.369686 1.105813 3.370674 4.036919 3.670216 3.216756 4.380261 0.000000 4.481611 2.526813 3.351639 1.104294 4.106251 3.285727 3.183870 3.664250 4.359865 1.790708 0.000000 4.480377 2.526898 4.106110 1.104273 3.351484 3.286443 4.361503 4.380302 4.967692 1.790826 1.788596 0.000000 4.479954 2.527632 4.105157 3.352893 1.104293 3.285427 4.968242 4.382977 4.353912 3.668890 4.360171 3.181889 0.000000 4.482186 2.526539 3.347801 4.105929 1.104295 3.284547 4.354597 3.666600 3.172246 4.381901 4.967830 4.359032 1.788579 0.000000 5.502905 2.521207 3.368665 3.370082 1.105816 4.036222 4.381982 3.220252 3.660698 3.219654 4.381981 3.666419 1.790857 1.790758 0.000000 C4H9PSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107.102061 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2,3)/CRV:4.2,5.1/rA:15P1SiCCCC2HHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;;; 3.0150398 1.1680114 1.1676777 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= 1953 NPrTT= 8929 LenC2= 1873 LenP2D= 6225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.88D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -787.682979130738 -787.840957154353 -0.157978023614 -787.946102223063 -0.105145068710 -787.128741683234 0.817360539829 -787.967467725886 -0.838726042652 -788.070267203215 -0.102799477329 -788.070910180323 -0.000642977107 -788.071317017552 -0.000406837230 -788.071318303771 -0.000001286219 -788.071407717956 -0.000089414185 -788.071407763354 -0.000000045397 -788.071407458461 0.000000304893 -788.071407804962 -0.000000346501 -788.071407806579 -0.000000001617 -788.071407806687 -0.000000000109 -788.071407806698 -0.000000000010 -788.071407807 16 7.852318823441e+02 -2.508587464857e+03 6.137414726797e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932269. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10913386. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.07D-15 2.08D-09 XBig12= 3.26D+02 1.15D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.07D-15 2.08D-09 XBig12= 1.65D+02 3.70D+00. 45 vectors produced by pass 2 Test12= 4.07D-15 2.08D-09 XBig12= 1.21D+00 1.95D-01. 44 vectors produced by pass 3 Test12= 4.07D-15 2.08D-09 XBig12= 3.10D-03 1.23D-02. 22 vectors produced by pass 4 Test12= 4.07D-15 2.08D-09 XBig12= 9.01D-07 1.68D-04. 5 vectors produced by pass 5 Test12= 4.07D-15 2.08D-09 XBig12= 9.90D-11 2.63D-06. 1 vectors produced by pass 6 Test12= 4.07D-15 2.08D-09 XBig12= 6.56D-15 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 207 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.979 0.033 71.503 -0.042 0.002 71.481 271.870 0.200 108.012 -0.248 0.006 107.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT221.200S 2017-07-22T01:17:04.000+02:00 -76.33253 -65.45404 -9.91099 -9.87771 -9.87765 -9.87761 -6.31259 -5.07469 -4.52856 -4.52856 -4.52620 -3.48632 -3.48439 -3.48439 -0.65808 -0.63279 -0.61595 -0.61584 -0.47271 -0.38446 -0.36642 -0.36639 -0.35171 -0.35164 -0.34809 -0.34186 -0.28028 -0.28021 -0.27647 -0.23761 -0.23759 -0.07591 -0.07590 0.05838 0.07218 0.08282 0.08302 0.11035 0.14064 0.14082 0.15804 0.16289 0.17986 0.18000 0.18571 0.18597 0.20522 0.22511 0.25806 0.25808 0.27794 0.28234 0.28245 0.29467 0.34079 0.34093 0.39483 0.41341 0.41351 0.41889 0.48801 0.48821 0.51672 0.53847 0.53883 0.62527 0.74259 0.83022 0.85842 0.88714 0.88753 1.01562 1.01581 1.08874 1.09098 1.09141 1.09215 1.14466 1.14497 1.21158 4.62698 4.62700 4.72455 5.00126 5.00184 5.06317 5.54037 6.20225 22.52759 22.58554 22.59216 22.59233 142.88621 166.54048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P Si C C C C H H H H H H H H H 0.237074 1.330555 -1.004195 -1.004331 -1.004155 -0.733088 0.245396 0.235383 0.245271 0.235445 0.245346 0.245328 0.245314 0.245269 0.235387 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 P Si C C C C 0.237074 1.330555 -0.278145 -0.278212 -0.278185 -0.733088 0.00000 -7.12651894e-01 3.02009580e-03 -2.71675461e-03 1.20978883e+02 3.29849962e-02 7.15033448e+01 -4.23782439e-02 2.21975616e-03 7.14806614e+01 -12.5468 -8.7691 -5.2545 -0.0010 0.0015 0.0019 94.2941 95.9371 110.7254 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 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 94.2245 95.9129 110.6886 128.2935 141.4700 192.8064 195.5576 198.5613 343.4664 344.0219 435.6247 608.8982 694.9367 695.2112 748.4472 814.9415 815.6764 906.8723 907.3750 919.5817 1291.8001 1292.2638 1304.0821 1388.6841 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