Gaussian 09 GINC-KIMIK2063 CBGUSER 000104122 EM64L-G09RevD.01 28-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 230.5300999999999 0 1 AuxInfo=1/0/N:12,11,10,8,6,5,7,9,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3/rA:27ClClClSiCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s5;s6;s4s7;s8;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7002.inp" -scrdir="/scratch/" chk=000104122.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104122 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 35 35 35 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 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 3 3 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 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 R26 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 4 4 4 9 6 7 13 14 8 15 16 9 17 18 10 19 20 21 22 11 23 24 12 25 26 27 2.0239 2.024 2.0239 1.8706 1.5314 1.5313 1.0971 1.0971 1.5317 1.097 1.0972 1.5337 1.0971 1.0973 1.5336 1.0968 1.0969 1.0968 1.0969 1.5043 1.097 1.0973 1.3381 1.0883 1.0849 1.0833 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 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 A46 A47 A48 1 1 1 2 2 3 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 4 4 4 7 7 21 8 8 8 11 11 23 10 10 12 11 11 26 4 4 4 4 4 4 5 5 5 5 5 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 12 12 12 2 3 9 3 9 9 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 11 23 24 23 24 24 12 25 25 26 27 27 108.0272 108.034 110.876 108.03 110.8748 110.8779 113.4443 109.0204 108.9284 109.4135 109.0466 106.7714 113.442 109.1529 108.7906 109.3883 109.0894 106.7599 111.1696 108.9648 109.2155 110.4019 110.1282 106.8516 111.1038 109.1494 109.1362 110.1314 109.7973 107.4416 115.3532 108.4644 108.1875 109.0186 109.0045 106.4495 116.6012 109.0473 108.8366 107.8057 107.4877 106.6213 127.4823 115.2093 117.3079 120.0811 122.4743 117.4446 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|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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1 1 1 2 2 2 3 3 3 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 8 8 23 23 24 24 10 10 25 25 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 7 21 22 7 21 22 7 21 22 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 4 21 22 4 21 22 4 21 22 11 23 24 11 23 24 11 23 24 12 25 12 25 12 25 26 27 26 27 179.9989 -57.4267 57.6569 -60.0062 62.5682 177.6518 59.9935 -177.4321 -62.3485 176.9615 -60.7872 55.3561 -60.8501 61.4013 177.5445 55.3102 177.5615 -66.2953 -178.7506 59.3542 -57.0302 59.2796 -62.6156 -179.0 -57.1653 -179.0605 64.5551 -177.08 61.2824 -55.8687 60.7994 -60.8383 -177.9894 -55.6417 -177.2794 65.5695 -178.0854 59.6362 -56.1812 -57.0299 -179.3083 64.8743 60.7276 -61.5508 -177.3682 178.8109 -58.8658 57.0797 -60.1267 62.1966 178.1421 57.9883 -179.6884 -63.7429 2.6801 -177.6024 -120.2889 59.4286 125.1171 -55.1654 179.8625 -0.1051 0.1501 -179.8175 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|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-06 148 162 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 27 27 27 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= 7021 NPrTT= 32171 LenC2= 5684 LenP2D= 17173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.83D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00323 0.00330 0.00348 0.00353 0.00650 0.01108 0.01673 0.02904 0.03052 0.03487 0.03519 0.03523 0.03608 0.03673 0.03708 0.04765 0.04813 0.04824 0.04833 0.04937 0.05267 0.08168 0.08329 0.08341 0.08403 0.08715 0.08972 0.09085 0.10009 0.12104 0.12161 0.12242 0.12247 0.12512 0.13243 0.14978 0.15912 0.16004 0.16008 0.20135 0.21362 0.21902 0.21918 0.21940 0.21984 0.22129 0.22290 0.23014 0.25002 0.25527 0.29130 0.29290 0.29302 0.29329 0.30222 0.31956 0.31991 0.32112 0.33974 0.33986 0.33990 0.33995 0.34001 0.34014 0.34015 0.34023 0.34028 0.34041 0.34066 0.34704 0.35264 0.35521 0.36770 0.58694 RFO step: Lambda=-4.64875423D-08. 1 2 0.00083398 0.00000035 0.00000025 0.00000003 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 R26 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 A46 A47 A48 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 4.11708 4.12028 4.12019 3.56811 2.92027 2.92341 2.09707 2.09711 2.92001 2.09755 2.09758 2.92774 2.09428 2.09421 2.91449 2.09558 2.09568 2.09338 2.09344 2.86717 2.10128 2.10117 2.56513 2.08167 2.07094 2.07059 1.89094 1.89101 1.93430 1.88605 1.93001 1.93012 1.96599 1.90911 1.90808 1.90952 1.90966 1.85837 1.97161 1.90849 1.90737 1.90848 1.90853 1.85577 1.94875 1.90709 1.90729 1.91827 1.91704 1.86339 1.96422 1.90906 1.90936 1.90981 1.90948 1.85894 2.00008 1.86553 1.86524 1.92939 1.93029 1.86705 2.02643 1.90727 1.90690 1.89094 1.89086 1.83143 2.21188 2.00593 2.06537 2.11574 2.13394 2.03350 -3.12929 -0.98527 1.00895 -1.03200 1.11202 3.10624 1.05645 -3.08272 -1.08850 -3.13421 -1.00463 1.02013 -1.00665 1.12292 -3.13550 1.02198 -3.13163 -1.10687 -3.12834 1.02908 -1.00399 1.02752 -1.09824 -3.13131 -1.00224 -3.12800 1.12211 -3.13024 1.02624 -1.00376 1.02336 -1.10334 -3.13334 -1.00205 -3.12875 1.12443 -3.13540 1.03861 -1.02593 -1.01610 -3.12528 1.09337 1.02908 -1.08010 3.13855 -3.13943 -0.99502 0.99975 -1.01316 1.13125 3.12602 1.01734 -3.12143 -1.12667 0.00481 -3.13754 -2.14814 0.99270 2.15720 -0.98514 3.14091 0.00018 0.00009 -3.14064 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00006 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 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 0.00000 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 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00008 -0.00008 -0.00008 -0.00005 0.00004 0.00005 0.00001 0.00002 0.00007 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00006 -0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00004 0.00006 -0.00003 0.00002 0.00002 -0.00003 -0.00005 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00070 -0.00070 -0.00074 -0.00071 -0.00071 -0.00075 -0.00073 -0.00073 -0.00077 0.00011 0.00007 0.00009 0.00010 0.00006 0.00008 0.00010 0.00007 0.00008 0.00044 0.00042 0.00040 0.00045 0.00044 0.00041 0.00046 0.00044 0.00042 0.00028 0.00028 0.00026 0.00034 0.00035 0.00032 0.00033 0.00034 0.00031 -0.00045 -0.00049 -0.00044 -0.00041 -0.00045 -0.00040 -0.00042 -0.00045 -0.00040 -0.00015 0.00001 -0.00013 0.00004 -0.00017 -0.00001 0.00021 0.00007 0.00004 -0.00010 -0.00009 0.00003 0.00003 0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00008 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00005 0.00032 -0.00002 -0.00009 -0.00010 -0.00004 -0.00005 0.00006 0.00000 -0.00001 0.00004 0.00003 -0.00003 0.00003 -0.00004 -0.00004 0.00005 0.00004 -0.00004 0.00004 0.00001 -0.00009 0.00004 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00002 -0.00018 0.00015 0.00010 -0.00010 0.00000 0.00005 0.00001 -0.00004 -0.00002 0.00002 0.00006 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00088 0.00075 0.00092 0.00094 0.00081 0.00099 0.00080 0.00066 0.00084 -0.00037 -0.00041 -0.00035 -0.00043 -0.00048 -0.00042 -0.00037 -0.00042 -0.00036 -0.00033 -0.00035 -0.00039 -0.00025 -0.00026 -0.00031 -0.00029 -0.00030 -0.00035 -0.00042 -0.00039 -0.00042 -0.00038 -0.00035 -0.00038 -0.00040 -0.00037 -0.00040 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00077 0.00076 0.00070 0.00078 0.00077 0.00071 0.00078 0.00077 0.00071 -0.00085 -0.00038 -0.00081 -0.00034 -0.00082 -0.00035 0.00054 -0.00013 0.00005 -0.00062 -0.00017 -0.00005 -0.00005 -0.00003 -0.00001 0.00003 0.00000 0.00002 0.00007 0.00000 0.00002 0.00010 0.00002 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00010 -0.00009 0.00039 -0.00007 -0.00006 -0.00008 -0.00004 -0.00003 0.00004 -0.00002 0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 -0.00007 0.00001 -0.00004 0.00008 -0.00001 -0.00003 -0.00001 0.00001 -0.00021 0.00015 0.00010 -0.00008 -0.00001 0.00006 -0.00003 -0.00003 -0.00002 0.00000 0.00007 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00086 0.00073 0.00092 0.00094 0.00082 0.00101 0.00076 0.00064 0.00083 -0.00107 -0.00112 -0.00109 -0.00114 -0.00119 -0.00116 -0.00110 -0.00115 -0.00112 -0.00022 -0.00027 -0.00030 -0.00015 -0.00020 -0.00023 -0.00019 -0.00023 -0.00027 0.00001 0.00003 -0.00003 0.00007 0.00009 0.00003 0.00006 0.00008 0.00002 0.00028 0.00029 0.00026 0.00033 0.00033 0.00031 0.00032 0.00032 0.00030 0.00032 0.00027 0.00027 0.00037 0.00032 0.00031 0.00036 0.00031 0.00031 -0.00100 -0.00036 -0.00094 -0.00030 -0.00100 -0.00036 0.00075 -0.00006 0.00009 -0.00072 4.11691 4.12023 4.12014 3.56808 2.92026 2.92345 2.09707 2.09714 2.92008 2.09755 2.09760 2.92783 2.09430 2.09422 2.91453 2.09559 2.09568 2.09338 2.09344 2.86720 2.10127 2.10119 2.56513 2.08169 2.07095 2.07060 1.89084 1.89092 1.93469 1.88598 1.92995 1.93004 1.96594 1.90909 1.90812 1.90950 1.90969 1.85840 1.97162 1.90845 1.90741 1.90846 1.90852 1.85580 1.94875 1.90711 1.90730 1.91830 1.91697 1.86341 1.96418 1.90914 1.90935 1.90978 1.90947 1.85895 1.99987 1.86569 1.86535 1.92932 1.93028 1.86712 2.02641 1.90724 1.90688 1.89093 1.89093 1.83145 2.21189 2.00592 2.06538 2.11571 2.13394 2.03353 -3.12844 -0.98454 1.00987 -1.03106 1.11284 3.10725 1.05721 -3.08208 -1.08767 -3.13528 -1.00575 1.01904 -1.00780 1.12173 -3.13666 1.02088 -3.13278 -1.10799 -3.12856 1.02881 -1.00429 1.02738 -1.09844 -3.13154 -1.00242 -3.12823 1.12185 -3.13023 1.02627 -1.00379 1.02343 -1.10325 -3.13332 -1.00199 -3.12867 1.12445 -3.13512 1.03890 -1.02566 -1.01578 -3.12494 1.09368 1.02939 -1.07978 3.13885 -3.13911 -0.99474 1.00001 -1.01279 1.13157 3.12633 1.01770 -3.12112 -1.12636 0.00381 -3.13790 -2.14907 0.99241 2.15621 -0.98550 -3.14153 0.00012 0.00018 -3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.003436 0.000834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.138338e-07 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 R26 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 4 4 4 9 6 7 13 14 8 15 16 9 17 18 10 19 20 21 22 11 23 24 12 25 26 27 2.1787 2.1804 2.1803 1.8882 1.5453 1.547 1.1097 1.1097 1.5452 1.11 1.11 1.5493 1.1082 1.1082 1.5423 1.1089 1.109 1.1078 1.1078 1.5172 1.1119 1.1119 1.3574 1.1016 1.0959 1.0957 -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 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 A46 A47 A48 1 1 1 2 2 3 6 6 6 7 7 13 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 4 4 4 7 7 21 8 8 8 11 11 23 10 10 12 11 11 26 4 4 4 4 4 4 5 5 5 5 5 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 12 12 12 2 3 9 3 9 9 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 11 23 24 23 24 24 12 25 25 26 27 27 108.3429 108.3467 110.8273 108.0627 110.5813 110.5877 112.6427 109.3841 109.3249 109.4075 109.4155 106.4768 112.9647 109.3483 109.2844 109.3478 109.3508 106.3279 111.6552 109.2679 109.2796 109.9087 109.8381 106.7646 112.5415 109.381 109.3981 109.4242 109.405 106.5092 114.5961 106.8873 106.8706 110.5461 110.5972 106.9742 116.1059 109.2788 109.2576 108.3426 108.3384 104.933 126.7315 114.9314 118.3371 121.2228 122.2659 116.5112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1 1 1 2 2 2 3 3 3 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 8 8 23 23 24 24 10 10 25 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 11 11 11 9 9 9 9 9 9 9 9 9 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 7 21 22 7 21 22 7 21 22 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 4 21 22 4 21 22 4 21 22 11 23 24 11 23 24 11 23 24 12 25 12 25 12 25 26 27 26 -179.2952 -56.452 57.8084 -59.1294 63.7139 177.9743 60.5299 -176.6269 -62.3665 -179.5769 -57.5611 58.4494 -57.6771 64.3387 -179.6508 58.555 -179.4292 -63.4187 -179.2407 58.9621 -57.5244 58.8727 -62.9245 -179.4111 -57.4239 -179.2211 64.2923 -179.3497 58.7995 -57.5113 58.6342 -63.2166 -179.5274 -57.4133 -179.2641 64.4251 -179.645 59.508 -58.7812 -58.2183 -179.0653 62.6455 58.9618 -61.8851 179.8257 -179.8759 -57.0103 57.2812 -58.0496 64.816 179.1075 58.2895 -178.8448 -64.5534 0.2755 -179.7676 -123.0791 56.8778 123.5987 -56.4445 -180.0392 0.0103 0.0053 -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|-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 0 230.5300999999999 AuxInfo=1/0/N:12,11,10,8,6,5,7,9,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3/rA:27ClClClSiCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s5;s6;s4s7;s8;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.275334 0.000000 3.275408 3.275403 0.000000 2.023871 2.023967 2.023884 0.000000 5.729165 5.074388 5.043448 4.249660 0.000000 7.109241 5.973380 5.962780 5.442744 1.531402 0.000000 4.614236 3.664591 3.664480 2.882363 1.531259 2.560444 0.000000 8.283697 7.369818 7.373152 6.776952 2.560787 1.531709 3.931112 0.000000 3.208285 3.208343 3.208333 1.870551 2.528469 3.911138 1.533687 5.087917 0.000000 9.609872 8.358681 8.400952 7.967537 3.910105 2.527751 5.085819 1.533573 6.402553 0.000000 10.864194 9.755254 9.812627 9.320813 5.140907 3.912117 6.448257 2.584711 7.665969 1.504291 0.000000 11.094689 10.312863 10.344748 9.729283 5.481408 4.533273 6.928101 3.021638 7.962868 2.550096 1.338063 0.000000 5.790893 5.700808 5.123158 4.515163 1.097056 2.154944 2.159863 2.805718 2.757796 4.229933 5.318373 5.490764 0.000000 5.780877 5.191346 5.676712 4.519713 1.097141 2.153823 2.155218 2.761348 2.735238 4.170666 5.237923 5.417888 1.761213 0.000000 7.328814 6.196572 5.703957 5.569649 2.156610 1.097004 2.806981 2.159898 4.223864 2.768781 4.192433 4.942690 2.485555 3.057760 0.000000 7.284926 5.670823 6.150569 5.525627 2.152118 1.097236 2.759308 2.156235 4.178082 2.722967 4.145789 4.927019 3.055432 2.512002 1.761116 0.000000 4.910092 3.969017 3.178111 3.066866 2.154170 2.792829 1.097145 4.233307 2.174648 5.228311 6.644543 7.227515 2.496625 3.057419 2.591803 3.083176 0.000000 4.923244 3.205129 4.019834 3.093885 2.157516 2.778773 1.097313 4.194529 2.171303 5.164147 6.566342 7.163359 3.063074 2.508050 3.128314 2.524540 1.762338 0.000000 8.369001 7.849788 7.464382 6.985554 2.811097 2.156702 4.246569 1.096826 5.243135 2.170880 2.858376 2.975964 2.610095 3.110202 2.487477 3.059266 4.445752 4.751505 0.000000 8.283102 7.415826 7.788102 6.914847 2.768866 2.156591 4.187340 1.096905 5.162642 2.166688 2.837634 2.972976 3.112684 2.515788 3.061893 2.514625 4.733416 4.358589 1.768461 0.000000 3.343398 3.388839 4.150584 2.449768 2.755135 4.179658 2.156707 5.179249 1.096761 6.545872 7.713817 7.906953 3.095139 2.504927 4.734717 4.351059 3.071488 2.503164 5.404768 5.018995 0.000000 3.341025 4.148429 3.382636 2.446014 2.727376 4.173469 2.156624 5.184866 1.096896 6.577240 7.755744 7.933030 2.499417 3.021005 4.391237 4.688734 2.528931 3.068868 5.107153 5.316435 1.757097 0.000000 9.778128 8.514540 8.220758 8.055904 4.196054 2.748399 5.213130 2.157188 6.601287 1.097049 2.115581 3.221926 4.415463 4.703046 2.534595 3.035615 5.122553 5.353793 2.507671 3.066371 6.916312 6.724838 0.000000 9.685732 8.094440 8.491376 7.973419 4.152633 2.730934 5.144666 2.154676 6.519342 1.097321 2.111652 3.242637 4.716744 4.322703 3.078968 2.465663 5.351001 4.987182 3.067393 2.510016 6.604184 6.868214 1.759636 0.000000 11.782417 10.487077 10.575237 10.163504 6.064544 4.726555 7.282743 3.548817 8.575820 2.200398 1.088264 2.076253 6.296605 6.203230 4.890660 4.818525 7.412397 7.316348 3.873601 3.837935 8.653759 8.713754 2.513839 2.483214 0.000000 12.135672 11.376959 11.422174 10.802091 6.555896 5.614241 8.010111 4.106148 9.023605 3.517435 2.103049 1.084948 6.536182 6.453767 5.997190 5.973330 8.309146 8.235534 4.016153 4.003479 8.937288 8.972048 4.101306 4.114509 2.381299 0.000000 10.371153 9.848206 9.843521 9.137005 4.925907 4.246694 6.434284 2.728607 7.316187 2.848873 2.126155 1.083307 4.823020 4.773016 4.764048 4.781764 6.811622 6.771617 2.480136 2.510002 7.206782 7.207598 3.580512 3.620148 3.064182 1.853124 0.000000 1.2048290 0.1391408 0.1381951 -9.91223 -9.90066 -9.89918 -9.89662 -9.89391 -9.89204 -9.88412 -9.20292 -9.20274 -9.20220 -7.02554 -7.02537 -7.02485 -7.01573 -7.01561 -7.01556 -7.01544 -7.01505 -7.01486 -5.19030 -3.60211 -3.60205 -3.59648 -0.83163 -0.78249 -0.78205 -0.75258 -0.73139 -0.69372 -0.64701 -0.59839 -0.55321 -0.53225 -0.49364 -0.48342 -0.45127 -0.42558 -0.42095 -0.40803 -0.40086 -0.39938 -0.37834 -0.37544 -0.37141 -0.34542 -0.33546 -0.32586 -0.32231 -0.32155 -0.31302 -0.30428 -0.30095 -0.30057 -0.29765 -0.29208 -0.28966 -0.28783 -0.27141 -0.22475 -0.03671 -0.01455 0.00072 0.00567 0.05041 0.07354 0.09189 0.09627 0.10351 0.12105 0.12520 0.12819 0.14177 0.15258 0.15703 0.16571 0.16981 0.18097 0.18333 0.19042 0.19472 0.20279 0.21196 0.23163 0.23269 0.24126 0.24677 0.26968 0.27466 0.28198 0.28728 0.29293 0.30084 0.31079 0.31470 0.33338 0.33967 0.34330 0.36426 0.37531 0.38014 0.39136 0.39520 0.42820 0.43268 0.43976 0.45406 0.47985 0.48809 0.50483 0.53509 0.54876 0.58079 0.58246 0.58628 0.60002 0.62732 0.66592 0.68418 0.70420 0.72436 0.73252 0.73891 0.76319 0.76983 0.83019 0.84871 0.87962 0.88775 0.89296 0.93591 0.96105 0.98161 0.98233 0.99798 1.01679 1.04639 1.07090 1.11803 1.14639 1.15117 1.15868 1.16554 1.17965 1.20398 1.23063 1.26853 1.33303 1.40423 1.49738 4.68852 4.69689 4.78505 5.33172 5.84488 5.85533 5.88673 5.89071 5.89105 5.90087 5.92060 5.94248 5.95115 8.67981 8.70243 8.78625 22.42027 22.51250 22.57253 22.61193 22.64486 22.66613 22.69122 22.71102 142.70849 217.55622 217.57474 217.68836 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72041 -100.72024 -100.71973 -65.56409 -9.91773 -9.91223 -9.90066 -9.89918 -9.89662 -9.89391 -9.89204 -9.88412 -9.20292 -9.20274 -9.20220 -7.02554 -7.02537 -7.02485 -7.01573 -7.01561 -7.01556 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AuxInfo=1/0/N:12,11,10,8,6,5,7,9,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3/rA:27ClClClSiCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s5;s6;s4s7;s8;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.534176 0.000000 3.534223 3.529258 0.000000 2.178665 2.180360 2.180312 0.000000 5.905533 5.162249 5.167428 4.289165 0.000000 7.288366 6.018597 6.043999 5.471145 1.545342 0.000000 4.775792 3.753229 3.769523 2.898380 1.547003 2.573329 0.000000 8.478109 7.446954 7.458026 6.825393 2.576636 1.545203 3.956473 0.000000 3.352165 3.348670 3.348758 1.888164 2.561724 3.946964 1.549291 5.138328 0.000000 9.828877 8.452723 8.484215 8.038505 3.951096 2.567770 5.141071 1.542281 6.477403 0.000000 11.074111 9.867253 9.887602 9.391096 5.171745 3.954068 6.499985 2.596155 7.733273 1.517243 0.000000 11.255315 10.401301 10.399343 9.763363 5.474249 4.554365 6.942900 3.022355 7.987648 2.570611 1.357408 0.000000 5.972815 5.829532 5.257532 4.571596 1.109723 2.181266 2.183026 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4.246762 1.108987 5.250016 2.178302 2.846088 2.952882 3.120011 2.578026 3.096146 2.539610 4.780186 4.441388 1.777223 0.000000 3.433977 3.497550 4.297618 2.451023 2.815061 4.252074 2.198210 5.278638 1.107767 6.673684 7.840375 7.986921 3.147366 2.576518 4.789924 4.437084 3.112011 2.549292 5.472609 5.154527 0.000000 3.446193 4.298006 3.484432 2.450808 2.810089 4.256968 2.198886 5.276158 1.107799 6.681292 7.842596 7.977941 2.583474 3.120657 4.458355 4.790338 2.556128 3.111862 5.165720 5.443380 1.780702 0.000000 9.971904 8.575615 8.250300 8.095114 4.234816 2.786759 5.246638 2.178872 6.653593 1.111949 2.144834 3.275343 4.439277 4.771926 2.559033 3.098720 5.132136 5.409362 2.539951 3.095105 7.022182 6.808540 0.000000 9.955952 8.214525 8.627827 8.092709 4.229119 2.788536 5.246700 2.178554 6.644101 1.111891 2.144736 3.277904 4.769856 4.421012 3.117266 2.550408 5.435178 5.117782 3.095014 2.537556 6.779881 7.020594 1.763498 0.000000 12.017323 10.622133 10.654958 10.255916 6.116362 4.784835 7.357787 3.572068 8.666177 2.219132 1.101572 2.115541 6.297458 6.293879 4.933025 4.922889 7.456185 7.442069 3.867275 3.866401 8.808288 8.816375 2.528952 2.526223 0.000000 12.290126 11.480860 11.476343 10.839680 6.552399 5.649067 8.032156 4.118248 9.047980 3.558283 2.141441 1.095896 6.469571 6.480534 6.044163 6.045973 8.309968 8.313424 3.987359 3.992770 9.017429 9.007449 4.174002 4.176057 2.448570 0.000000 10.485997 9.895584 9.877475 9.130566 4.879838 4.237689 6.407114 2.713889 7.298399 2.864430 2.152013 1.095711 4.732288 4.751670 4.781527 4.789778 6.772550 6.783630 2.447837 2.459213 7.236847 7.218819 3.637056 3.641697 3.110057 1.863751 0.000000 1.0580412 0.1353304 0.1344989 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 32171 LenC2= 5637 LenP2D= 17012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.93D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 168 168 168 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1982.40006126324 -1981.87723522782 0.522826035422 -1982.70432323504 -0.827088007220 -1982.72393517841 -0.019611943374 -1982.72985867664 -0.005923498225 -1982.72993946785 -0.000080791210 -1982.72996292238 -0.000023454532 -1982.72996700600 -0.000004083616 -1982.73020031213 -0.000233306130 -1982.73020052765 -0.000000215522 -1982.73020047045 0.000000057199 -1982.73020057859 -0.000000108135 -1982.73020058626 -0.000000007677 -1982.73020058658 -0.000000000321 -1982.73020058659 -0.000000000005 -1982.73020059 15 1.977162143048e+03 -6.825697677596e+03 1.800032309289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14195643e+00 1.85102614e-01 1.34612738e-02 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 17 17 17 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039504865 0.044243844 -0.001424203 -0.006239238 -0.034776797 -0.048201392 -0.007388935 -0.032553344 0.049564111 0.047834653 0.021733747 -0.000212270 0.002078130 -0.001273415 -0.000307495 -0.002346568 0.001962425 -0.000515175 0.001264121 -0.000782485 0.000551066 -0.000018971 -0.004800342 0.000199290 0.000082962 -0.001278093 0.000415005 0.001786231 0.007445642 -0.000531006 -0.004251681 -0.011357420 0.000253729 0.004164535 0.012005330 0.000260443 -0.000024061 0.005551169 0.006121620 0.000712334 0.005718036 -0.006043158 -0.000287835 -0.005601824 0.006024966 -0.000294333 -0.005728288 -0.006027497 -0.001220555 -0.004838984 0.005626213 -0.000421834 -0.004638857 -0.005527966 0.001886244 0.005089584 0.005287483 0.001341802 0.005247244 -0.005202756 -0.001485803 0.004526083 -0.005890530 -0.001568446 0.004774498 0.005731107 -0.001439300 -0.007221421 0.005668655 -0.002186751 -0.006894101 -0.005501834 0.005561107 -0.007568288 -0.000725173 0.006712811 0.004183372 -0.000183010 -0.004745754 0.006832686 0.000589776 0.049564111 0.013534129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1982.75662862502 -1982.75664496202 -0.000016337003 -1982.75664486271 0.000000099315 -1982.75664503181 -0.000000169106 -1982.75664503312 -0.000000001301 -1982.75664503369 -0.000000000570 -1982.75664503377 -0.000000000087 -1982.75664503378 -0.000000000003 -1982.75664503 8 1.976055845622e+03 -6.756627853201e+03 1.766209242538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V V V V V V V V V V -100.718860 -100.718769 -100.718757 -65.581482 -9.935590 -9.923306 -9.909207 -9.907645 -9.903348 -9.902461 -9.898573 -9.890855 -9.198072 -9.197995 -9.197975 -7.021628 -7.021522 -7.021509 -7.011148 -7.011051 -7.011038 -7.010971 -7.010935 -7.010923 -5.198397 -3.610485 -3.610418 -3.605918 -0.793572 -0.761648 -0.761449 -0.750963 -0.729723 -0.692986 -0.647581 -0.600366 -0.555810 -0.533695 -0.491444 -0.484322 -0.451616 -0.423735 -0.419600 -0.400386 -0.393806 -0.390126 -0.374290 -0.370453 -0.368516 -0.343567 -0.338189 -0.325356 -0.316677 -0.310897 -0.307586 -0.304460 -0.298927 -0.295236 -0.293731 -0.293646 -0.289801 -0.285405 -0.276281 -0.224439 -0.101602 -0.036076 -0.032920 -0.021049 0.030943 0.067413 0.084822 0.090882 0.095296 0.115203 0.118118 0.118382 0.135164 0.143792 0.145371 0.159305 0.163228 0.170678 0.172783 0.180087 0.186367 0.197136 0.200496 0.225178 0.227934 0.229684 0.240387 0.270308 0.279304 0.281004 0.282730 0.291655 0.299855 0.307811 0.314505 0.329076 0.335903 0.337106 0.361526 0.375048 0.376099 0.386714 0.387236 0.416150 0.432957 0.434261 0.447129 0.466188 0.491656 0.493141 0.523819 0.539452 0.564612 0.581845 0.584315 0.594819 0.623538 0.665420 0.675755 0.688231 0.717440 0.726849 0.732360 0.746877 0.761479 0.805302 0.832056 0.858450 0.876640 0.883247 0.925363 0.950323 0.970982 0.973985 0.989370 1.007654 1.020609 1.057368 1.095796 1.131851 1.138635 1.139324 1.142874 1.166399 1.181330 1.199146 1.253585 1.313282 1.393434 1.497084 4.678729 4.690093 4.784047 5.355096 5.845569 5.855587 5.881304 5.887262 5.887689 5.891716 5.899500 5.921829 5.927086 8.612824 8.626051 8.720969 22.411933 22.501910 22.561452 22.597917 22.631834 22.649594 22.676622 22.694535 142.681321 217.479514 217.490830 217.606427 137.016916 137.016922 137.016924 92.155566 15.956113 15.958407 15.958009 15.957650 15.957525 15.957928 15.958034 15.956832 21.397542 21.397528 21.397475 20.480758 20.480777 20.480783 20.496138 20.496146 20.496148 20.496327 20.496251 20.496256 13.063955 12.101947 12.102526 12.105064 2.726247 3.178657 3.191260 1.389253 1.418236 1.475604 1.508504 1.480702 1.393806 1.194488 2.159520 1.319889 0.864798 0.924639 1.009626 1.415351 1.447377 1.360619 1.446006 1.709576 1.712689 1.378232 1.118647 1.330949 1.346288 1.692322 2.235295 1.659693 1.604526 1.636430 2.268825 2.187785 1.150032 2.466178 1.692998 1.080430 3.124902 2.233999 2.212211 1.290273 1.553285 0.973583 1.165364 0.998639 1.149592 1.091256 1.187793 1.162149 1.030568 1.310660 1.226557 1.198989 1.186116 1.202877 1.220601 1.100259 1.349235 1.132938 1.407095 1.356277 1.688972 1.303802 1.235641 1.281304 1.848956 1.510240 1.272136 1.073000 1.319882 1.897724 1.751403 1.660703 1.667347 1.591513 1.898202 1.400513 2.068840 1.595356 1.746644 2.414876 1.377586 2.239611 2.348824 2.467125 2.473661 1.246743 2.240826 2.558432 2.158835 3.187612 3.242519 2.715925 2.886107 2.912483 3.235646 3.378705 2.992791 3.066962 3.242556 2.896121 2.536237 3.512452 3.098796 3.086128 3.028795 3.053445 3.063763 3.181834 3.224185 2.406326 3.075150 3.048201 3.168208 2.499546 2.721273 2.610218 2.596259 2.619740 2.573994 2.585440 2.628182 2.841360 2.686192 2.795695 2.770016 2.808120 9.713162 9.747738 10.365764 21.208854 16.518842 16.515638 16.514057 16.510035 16.511992 16.574495 16.714077 16.487845 16.485667 34.736763 34.727650 34.798563 57.401758 57.412789 57.412144 57.402543 57.396579 57.386484 57.375817 57.383433 369.694496 561.685184 561.697544 561.824474 1.976055845622D+03 PT781.900S 2017-07-28T23:59:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl Si C C C C C C C C H H H H H H H H H H H H H H H -0.208311 -0.209594 -0.209181 0.737075 -0.369625 -0.384695 -0.318794 -0.381737 -0.828785 -0.417933 -0.086505 -0.582601 0.200297 0.196539 0.198499 0.192073 0.220234 0.221151 0.204362 0.202797 0.278134 0.277844 0.213011 0.209523 0.204411 0.211859 0.229952 0.00000 -9.92331 -9.90921 -9.90765 -9.90335 -9.90246 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 0.74385 1.22400 0.97447 1.01198 1.07689 0.96139 1.79421 1.79255 1.80054 0.22824 0.22844 0.22766 0.80988 0.78799 0.89241 0.88016 0.84758 0.95803 0.74385 1.22401 0.97442 1.01204 1.07695 0.95848 1.80063 1.79565 1.79105 0.22783 0.22812 0.22849 0.89143 0.82871 0.76945 0.97449 0.89214 0.82367 0.74385 1.22401 0.97442 1.01203 1.07699 0.95839 1.80062 1.79635 1.79036 0.22782 0.22807 0.22854 0.89139 0.83771 0.76056 0.97410 0.90268 0.81315 0.74973 1.22030 0.89860 1.08224 0.89948 0.41058 1.97628 1.97108 1.96984 0.00826 0.01019 0.01070 0.46725 0.40897 0.39410 0.25601 0.22640 0.22873 1.17431 0.81421 0.72402 0.62398 0.84959 0.88105 0.92004 0.03944 0.13915 0.19655 1.17430 0.81420 0.72225 0.63187 0.85776 0.87728 0.91861 0.04970 0.13774 0.19375 1.17430 0.81424 0.72271 0.62498 0.83754 0.87859 0.93541 0.03180 0.11658 0.16858 1.17429 0.81425 0.72324 0.61912 0.85480 0.88221 0.92162 0.05265 0.13140 0.19744 1.17425 0.81426 0.70665 0.79427 0.86004 0.90181 0.93131 0.12867 0.19972 0.33227 1.17428 0.81421 0.72606 0.63609 0.86412 0.89113 0.91561 0.03597 0.16696 0.19496 1.17452 0.81417 0.76047 0.47354 0.89674 0.93233 0.73052 0.03577 0.02005 0.24040 1.17444 0.81428 0.75277 0.58462 0.93291 0.92537 0.75518 0.21187 0.11874 0.29853 0.51295 0.29026 0.51294 0.29095 0.51310 0.29444 0.51308 0.29489 0.51139 0.26861 0.51136 0.26858 0.51303 0.28717 0.51299 0.28737 0.50232 0.21245 0.50228 0.21236 0.50924 0.28225 0.50930 0.28236 0.51575 0.28323 0.51246 0.27894 0.51523 0.26184 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 27 Cl Cl Cl Si C C C C C C C C H H H H H H H H H H H H H H H -0.240258 -0.241403 -0.241036 0.811250 -0.362344 -0.377454 -0.304741 -0.371025 -0.843256 -0.419379 -0.078501 -0.568698 0.196787 0.196106 0.192459 0.192023 0.220001 0.220062 0.199794 0.199644 0.285227 0.285359 0.208504 0.208338 0.201015 0.208594 0.222932 0.00000 1.42622878e+00 2.97981777e-01 -1.45744754e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6251 0.7574 -0.0370 3.7036 -128.6572 -104.1728 -107.8396 -4.8328 0.1080 0.0806 -15.1007 9.3838 5.7169 -4.8328 0.1080 0.0806 480.6140 12.0525 -5.9281 137.2501 -7.3138 -2.7165 120.4984 7.0035 -1.4494 0.4442 -10603.1249 -731.2307 -635.7366 -19.3147 18.3692 -4.9509 -0.9564 20.9211 -0.8694 -1817.2655 -1915.3978 -222.1672 2.2948 6.0755 -30.9213 0 -1982.756645 5.629E-9 1.558E-5 -11.2269951,6.9766018,4.2503933,-3.5930668,0.0802656,0.0599398 C01 [X(C8H15Cl3Si1)] 1.4262288 0.2979818 -0.0145745 @ 0.000015227 -0.000064038 -0.000007859 0.000014435 -0.000012877 0.000010746 0.000010302 0.000000174 -0.000002021 -0.000040165 0.000017931 -0.000001800 0.000012497 -0.000008385 -0.000003547 -0.000027351 0.000004876 -0.000000437 0.000024676 -0.000027187 -0.000009111 -0.000007438 0.000002196 0.000003539 -0.000036918 -0.000001345 -0.000000294 0.000025234 0.000025399 -0.000018658 -0.000000971 0.000019062 0.000040269 -0.000005069 0.000015072 0.000026613 -0.000004071 0.000001972 0.000007427 -0.000001523 0.000008162 -0.000008434 0.000005476 -0.000001640 0.000010219 0.000003283 -0.000009286 -0.000007332 0.000000476 -0.000016026 0.000009293 -0.000005641 -0.000009920 -0.000008753 0.000008443 0.000021287 0.000007878 0.000003745 0.000007751 -0.000005640 0.000004372 0.000000507 -0.000004009 0.000004828 -0.000014383 0.000013400 -0.000000798 -0.000002545 0.000004656 -0.000005340 -0.000003699 -0.000009233 0.000010667 0.000005173 -0.000011495 0.000003331 0.000022524 -0.000016400 -0.000011709 0.000019244 -0.000019017 230.5300999999999 AuxInfo=1/0/N:12,11,10,8,6,5,7,9,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3/rA:27ClClClSiCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s5;s6;s4s7;s8;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000104122 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15Cl3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.5300999999999 0 1 AuxInfo=1/0/N:12,11,10,8,6,5,7,9,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3/rA:27ClClClSiCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s5;s6;s4s7;s8;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31588.inp" -scrdir="/scratch/" chk=000104122-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 000104122 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 35 35 35 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 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 3 3 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 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| 0.000078 0.000022 0.094683 0.029688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.686439e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.6061580437 182 396 182 64 64 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 27 27 27 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 0 230.5300999999999 AuxInfo=1/0/N:12,11,10,8,6,5,7,9,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3/rA:27ClClClSiCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s5;s6;s4s7;s8;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.534175 0.000000 3.534223 3.529258 0.000000 2.178664 2.180360 2.180311 0.000000 5.905533 5.162249 5.167428 4.289165 0.000000 7.288365 6.018596 6.043999 5.471145 1.545342 0.000000 4.775792 3.753229 3.769523 2.898381 1.547003 2.573328 0.000000 8.478109 7.446954 7.458026 6.825394 2.576637 1.545203 3.956472 0.000000 3.352164 3.348669 3.348757 1.888164 2.561724 3.946965 1.549291 5.138329 0.000000 9.828877 8.452723 8.484215 8.038505 3.951096 2.567770 5.141071 1.542281 6.477404 0.000000 11.074111 9.867253 9.887602 9.391096 5.171745 3.954068 6.499985 2.596155 7.733273 1.517244 0.000000 11.255314 10.401300 10.399342 9.763363 5.474249 4.554365 6.942899 3.022355 7.987648 2.570612 1.357408 0.000000 5.972815 5.829533 5.257532 4.571597 1.109724 2.181266 2.183026 2.803626 2.792534 4.243788 5.302999 5.431468 0.000000 5.954781 5.272025 5.830800 4.568320 1.109745 2.180515 2.183145 2.809610 2.781052 4.240545 5.304330 5.442286 1.778088 0.000000 7.489256 6.211743 5.725520 5.568556 2.180990 1.109977 2.797241 2.180862 4.240753 2.800680 4.229732 4.975797 2.539277 3.096249 0.000000 7.478524 5.701348 6.263807 5.572064 2.180173 1.109991 2.803265 2.180911 4.236223 2.791087 4.224226 4.977869 3.096210 2.531218 1.776762 0.000000 5.075102 4.071285 3.239656 3.083323 2.180122 2.806817 1.108248 4.244031 2.190403 5.263495 6.670711 7.222104 2.529470 3.096025 2.573140 3.139367 0.000000 5.068669 3.225186 4.108193 3.088627 2.180245 2.795622 1.108210 4.241071 2.189468 5.249584 6.662620 7.224866 3.096021 2.538996 3.110951 2.567455 1.779003 0.000000 8.531875 7.927349 7.519609 7.010226 2.812057 2.180514 4.248690 1.108931 5.263507 2.178508 2.844586 2.946727 2.582261 3.146284 2.531094 3.095963 4.432229 4.779265 0.000000 8.511766 7.529660 7.932836 7.005509 2.802221 2.180777 4.246761 1.108987 5.250016 2.178302 2.846088 2.952882 3.120011 2.578026 3.096145 2.539609 4.780186 4.441388 1.777222 0.000000 3.433977 3.497549 4.297618 2.451023 2.815061 4.252074 2.198210 5.278638 1.107767 6.673684 7.840375 7.986921 3.147367 2.576518 4.789924 4.437084 3.112011 2.549293 5.472609 5.154526 0.000000 3.446193 4.298006 3.484432 2.450808 2.810089 4.256967 2.198886 5.276158 1.107800 6.681292 7.842596 7.977941 2.583474 3.120657 4.458355 4.790338 2.556129 3.111863 5.165720 5.443380 1.780703 0.000000 9.971904 8.575615 8.250300 8.095115 4.234816 2.786759 5.246638 2.178872 6.653594 1.111949 2.144834 3.275343 4.439277 4.771927 2.559033 3.098720 5.132137 5.409363 2.539951 3.095105 7.022182 6.808540 0.000000 9.955952 8.214525 8.627827 8.092710 4.229119 2.788536 5.246700 2.178554 6.644101 1.111891 2.144736 3.277904 4.769856 4.421013 3.117267 2.550409 5.435179 5.117782 3.095014 2.537556 6.779881 7.020595 1.763499 0.000000 12.017322 10.622132 10.654957 10.255916 6.116362 4.784835 7.357786 3.572068 8.666177 2.219132 1.101572 2.115542 6.297458 6.293880 4.933025 4.922889 7.456185 7.442069 3.867275 3.866402 8.808288 8.816375 2.528952 2.526222 0.000000 12.290126 11.480859 11.476342 10.839681 6.552399 5.649067 8.032155 4.118248 9.047980 3.558283 2.141441 1.095896 6.469570 6.480534 6.044163 6.045972 8.309968 8.313424 3.987359 3.992770 9.017429 9.007449 4.174002 4.176057 2.448570 0.000000 10.485997 9.895583 9.877475 9.130566 4.879838 4.237690 6.407114 2.713889 7.298400 2.864431 2.152013 1.095711 4.732288 4.751671 4.781527 4.789778 6.772551 6.783631 2.447837 2.459213 7.236848 7.218819 3.637056 3.641697 3.110057 1.863751 0.000000 C8H15Cl3Si 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 0 230.5300999999999 AuxInfo=1/0/N:12,11,10,8,6,5,7,9,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3/rA:27ClClClSiCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s5;s6;s4s7;s8;s10;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0580413 0.1353304 0.1344989 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= 7021 NPrTT= 32171 LenC2= 5637 LenP2D= 17012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.93D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 168 168 168 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1982.43719424570 -1979.96148872923 2.475705516468 -1982.53062107743 -2.569132348195 -1982.73476437265 -0.204143295221 -1982.75091739717 -0.016153024521 -1982.75529527553 -0.004377878366 -1982.75622106098 -0.000925785449 -1982.75634779254 -0.000126731557 -1982.75635212834 -0.000004335801 -1982.75665897145 -0.000306843108 -1982.75665915273 -0.000000181279 -1982.75665914195 0.000000010780 -1982.75665923245 -0.000000090506 -1982.75665923287 -0.000000000412 -1982.75665923288 -0.000000000015 -1982.75665923290 -0.000000000015 -1982.75665923 16 1.976055848514e+03 -6.756627934852e+03 1.766209269062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741808. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.99D-15 1.19D-09 XBig12= 1.95D+02 7.28D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.99D-15 1.19D-09 XBig12= 3.26D+01 1.78D+00. 81 vectors produced by pass 2 Test12= 8.99D-15 1.19D-09 XBig12= 1.79D-01 9.42D-02. 81 vectors produced by pass 3 Test12= 8.99D-15 1.19D-09 XBig12= 2.11D-04 2.32D-03. 43 vectors produced by pass 4 Test12= 8.99D-15 1.19D-09 XBig12= 2.09D-08 1.67D-05. 4 vectors produced by pass 5 Test12= 8.99D-15 1.19D-09 XBig12= 1.64D-12 2.39D-07. 1 vectors produced by pass 6 Test12= 8.99D-15 1.19D-09 XBig12= 5.72D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 372 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.367 -1.627 133.039 0.267 -0.163 112.674 210.402 -4.716 253.189 0.662 -0.113 209.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.800S 2017-07-29T00:03:44.000+02:00 -100.71886 -100.71877 -100.71876 -65.58148 -9.93559 -9.92331 -9.90921 -9.90765 -9.90335 -9.90246 -9.89857 -9.89085 -9.19807 -9.19799 -9.19797 -7.02163 -7.02152 -7.02151 -7.01115 -7.01105 -7.01104 -7.01097 -7.01093 -7.01092 -5.19840 -3.61048 -3.61042 -3.60592 -0.79357 -0.76165 -0.76145 -0.75096 -0.72972 -0.69299 -0.64758 -0.60037 -0.55581 -0.53370 -0.49144 -0.48432 -0.45162 -0.42373 -0.41960 -0.40039 -0.39381 -0.39013 -0.37429 -0.37045 -0.36852 -0.34357 -0.33819 -0.32536 -0.31668 -0.31090 -0.30759 -0.30446 -0.29893 -0.29524 -0.29373 -0.29365 -0.28980 -0.28541 -0.27628 -0.22444 -0.10160 -0.03607 -0.03292 -0.02105 0.03094 0.06741 0.08482 0.09088 0.09530 0.11520 0.11812 0.11838 0.13516 0.14379 0.14537 0.15931 0.16323 0.17068 0.17278 0.18009 0.18637 0.19714 0.20050 0.22518 0.22793 0.22968 0.24039 0.27031 0.27931 0.28100 0.28273 0.29166 0.29986 0.30781 0.31451 0.32908 0.33591 0.33711 0.36153 0.37505 0.37610 0.38671 0.38724 0.41615 0.43296 0.43426 0.44713 0.46619 0.49166 0.49314 0.52382 0.53945 0.56461 0.58184 0.58432 0.59482 0.62354 0.66542 0.67575 0.68823 0.71744 0.72685 0.73236 0.74688 0.76148 0.80530 0.83206 0.85846 0.87664 0.88325 0.92536 0.95032 0.97098 0.97399 0.98937 1.00765 1.02061 1.05737 1.09580 1.13185 1.13864 1.13933 1.14287 1.16640 1.18133 1.19915 1.25358 1.31328 1.39343 1.49708 4.67873 4.69009 4.78404 5.35510 5.84557 5.85559 5.88131 5.88726 5.88769 5.89172 5.89950 5.92183 5.92709 8.61283 8.62605 8.72097 22.41193 22.50191 22.56145 22.59792 22.63183 22.64959 22.67662 22.69454 142.68132 217.47951 217.49083 217.60643 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 27 Cl Cl Cl Si C C C C C C C C H H H H H H H H H H H H H H H -0.240263 -0.241421 -0.241041 0.811286 -0.362342 -0.377462 -0.304754 -0.371023 -0.843258 -0.419381 -0.078506 -0.568692 0.196787 0.196108 0.192462 0.192024 0.220004 0.220065 0.199794 0.199644 0.285226 0.285360 0.208504 0.208340 0.201016 0.208593 0.222930 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Si C C C C C C C C -0.240263 -0.241421 -0.241041 0.811286 0.030553 0.007024 0.135315 0.028416 -0.272672 -0.002537 0.122510 -0.137169 0.00000 1.42562482e+00 3.00561356e-01 -1.93962822e-02 1.67367409e+02 -1.62655312e+00 1.33038912e+02 2.66612492e-01 -1.63096059e-01 1.12673934e+02 -22.7192 -4.7291 0.0021 0.0027 0.0029 1.6873 4.2995 21.6120 33.5901 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 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|A|A|A -17.2194 21.5958 33.5870 57.3479 75.3076 76.3241 117.3994 117.8413 136.1789 142.5251 155.4324 163.1828 177.8221 205.4718 239.3610 272.5329 365.3455 403.7306 444.2429 496.5837 524.4385 551.0014 560.1848 727.1597 737.4859 755.4825 769.9302 849.7015 904.5130 929.8732 955.8911 971.0527 1006.8469 1009.4005 1036.2767 1060.8368 1061.3632 1076.8031 1111.0825 1120.9386 1212.5399 1214.5028 1252.8971 1260.4623 1283.1166 1292.1468 1293.3192 1303.7033 1304.4851 1344.3548 1355.2229 1365.6999 1405.2013 1422.0772 1453.0932 1464.3251 1466.0077 1477.5312 1486.2234 1659.6269 2941.9139 2955.3775 2960.5981 2970.5966 2976.8985 2980.7176 2993.9116 2994.3456 3013.1204 3034.0939 3045.3187 3063.6253 3079.5023 3100.6551 3197.6276 2.4732 6.2417 6.7438 3.5933 2.2001 4.1861 3.0875 10.1213 2.2445 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