Gaussian 09 GINC-KIMIK2106 CBGUSER 000158296 EM64L-G09RevD.01 2-Sep-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 209.12590959999994 0 1 AuxInfo=1/0/N:13,11,9,12,10,2,3,4,7,8,6,5,1/E:(6,7,8)/CRV:3.3,4.3,10.2,11.1/rA:20SFFFOO1NN2C3CCC3CHHHHHHH/rB:;;;;;;s5;s1s8;s2s3s4s9;s1;s5s6s7;s7;s11;s11;s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9830.inp" -scrdir="/scratch/" chk=000158296.chk nprocshared=8 mem=21GB #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 000158296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 19 19 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 2 2 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 6 7 7 7 8 9 11 11 11 13 13 13 9 11 10 10 10 8 12 12 12 13 17 9 10 14 15 16 18 19 20 1.7613 1.8057 1.359 1.3586 1.3591 1.4002 1.3676 1.2273 1.3797 1.4445 1.0154 1.2959 1.5058 1.093 1.0931 1.0933 1.0925 1.0927 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 12 12 13 5 1 1 8 2 2 2 3 3 4 1 1 1 14 14 15 5 5 6 7 7 7 18 18 19 1 5 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 11 12 13 17 17 9 8 10 10 3 4 9 4 9 9 14 15 16 15 16 16 6 7 7 18 19 20 19 20 20 101.925 108.8743 123.5589 118.2322 118.2082 111.1941 120.1952 115.2783 124.5265 106.2853 106.6162 111.521 106.2938 114.1505 111.497 109.5272 110.3362 110.2183 108.7779 108.7877 109.159 125.0656 109.4822 125.4521 111.4286 108.1602 108.1887 109.8258 109.8746 109.3116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 12 8 8 13 13 17 17 12 12 12 17 17 17 5 5 1 1 1 8 8 8 1 1 1 1 1 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 11 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 10 10 10 10 10 10 8 10 14 15 16 9 6 7 5 6 5 6 18 19 20 18 19 20 1 10 2 3 4 2 3 4 -89.9257 90.0032 -179.8272 60.4572 -60.1726 179.9996 -0.1316 179.9945 179.8772 0.0039 0.1856 -179.6877 2.9319 -117.8776 123.8204 -177.3764 61.8141 -56.4879 -0.0745 -179.9965 -0.0042 120.4708 -119.0613 179.9213 -59.6038 60.8641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 120 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4121 LenP2D= 13560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.53D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00266 0.00496 0.01118 0.01412 0.01437 0.01975 0.02511 0.03060 0.04594 0.06452 0.07421 0.07819 0.09842 0.10413 0.10543 0.11582 0.13586 0.15045 0.15936 0.16043 0.16105 0.16177 0.16758 0.17005 0.21034 0.21983 0.24138 0.24919 0.25423 0.25618 0.25890 0.26869 0.27897 0.28845 0.31630 0.33604 0.34462 0.34507 0.34509 0.34541 0.34685 0.35673 0.38163 0.39225 0.45127 0.48706 0.49462 0.51638 0.53105 0.53698 0.69708 0.83850 0.92178 RFO step: Lambda=-8.68286718D-08. 1 2 0.00102972 0.00000069 0.00000052 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.44891 3.57476 2.69364 2.63139 2.69432 2.72750 2.78732 2.34091 2.58864 2.77258 1.92882 2.48715 2.86368 2.08018 2.07402 2.07393 2.08093 2.08810 2.08821 1.82530 1.95089 2.12529 2.05652 2.10138 1.91425 2.16711 2.12596 1.99010 1.86231 1.84600 1.94527 1.86252 1.99528 1.94369 1.80999 1.93099 1.92952 1.92354 1.92516 1.94068 2.18736 1.83566 2.26017 1.88799 1.93837 1.93852 1.89730 1.89697 1.90376 3.12628 -0.02155 3.11252 1.05036 -1.10732 -3.13765 -0.00027 3.14140 -3.14072 0.00096 -0.00072 3.14096 -0.00377 -2.08453 2.07669 3.13946 1.05870 -1.06327 -0.00230 -3.13810 1.03012 -3.13950 -1.02687 -2.11712 -0.00355 2.10908 -0.00008 0.00005 -0.00006 0.00001 -0.00008 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 0.00010 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00005 -0.00008 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00022 0.00029 -0.00010 -0.00007 0.00006 0.00020 -0.00026 0.00004 0.00004 0.00000 0.00000 0.00002 0.00015 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00011 0.00000 -0.00001 0.00006 -0.00005 -0.00010 0.00011 0.00009 -0.00020 0.00000 0.00005 0.00005 0.00003 0.00001 -0.00014 -0.00002 -0.00010 -0.00006 0.00008 0.00007 0.00002 0.00006 0.00007 -0.00013 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00033 -0.00089 0.00030 0.00027 0.00035 -0.00024 -0.00075 -0.00072 -0.00024 -0.00020 -0.00022 -0.00018 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00027 0.00025 0.00068 0.00073 0.00068 0.00018 0.00022 0.00017 -0.00019 0.00014 -0.00007 0.00002 -0.00014 -0.00006 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00014 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00006 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00012 -0.00013 0.00001 0.00004 0.00002 0.00000 -0.00003 -0.00003 -0.00011 -0.00010 -0.00004 0.00012 0.00004 0.00008 0.00003 -0.00004 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00037 -0.00044 -0.00003 -0.00006 -0.00007 0.00098 0.00145 0.00121 0.00046 0.00022 0.00045 0.00020 0.00023 0.00023 0.00023 0.00024 0.00025 0.00025 -0.00012 -0.00006 -0.00019 -0.00018 -0.00023 -0.00025 -0.00025 -0.00030 -0.00041 0.00043 -0.00017 -0.00006 -0.00008 0.00013 -0.00019 0.00003 0.00003 0.00000 0.00000 0.00003 0.00029 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00005 0.00002 0.00000 0.00006 -0.00006 -0.00009 0.00012 0.00020 -0.00033 0.00001 0.00009 0.00008 0.00002 -0.00002 -0.00017 -0.00013 -0.00020 -0.00010 0.00020 0.00011 0.00010 0.00009 0.00003 -0.00012 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00070 -0.00134 0.00027 0.00020 0.00028 0.00074 0.00069 0.00049 0.00023 0.00002 0.00023 0.00002 0.00020 0.00020 0.00021 0.00020 0.00020 0.00021 -0.00040 0.00019 0.00050 0.00055 0.00044 -0.00008 -0.00002 -0.00013 3.44850 3.57519 2.69347 2.63133 2.69424 2.72763 2.78713 2.34094 2.58867 2.77257 1.92882 2.48718 2.86397 2.08016 2.07402 2.07392 2.08093 2.08811 2.08822 1.82525 1.95091 2.12529 2.05658 2.10132 1.91416 2.16723 2.12616 1.98977 1.86232 1.84609 1.94534 1.86255 1.99526 1.94352 1.80986 1.93079 1.92942 1.92374 1.92527 1.94078 2.18745 1.83569 2.26005 1.88799 1.93839 1.93854 1.89729 1.89697 1.90374 3.12557 -0.02288 3.11279 1.05057 -1.10704 -3.13691 0.00042 -3.14129 -3.14049 0.00098 -0.00049 3.14098 -0.00357 -2.08433 2.07689 3.13965 1.05889 -1.06307 -0.00270 -3.13791 1.03062 -3.13895 -1.02643 -2.11719 -0.00358 2.10895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000026 0.003313 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.608397e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 5 5 6 7 7 7 8 9 11 11 11 13 13 13 9 11 10 10 10 8 12 12 12 13 17 9 10 14 15 16 18 19 20 1.8251 1.8917 1.4254 1.3925 1.4258 1.4433 1.475 1.2388 1.3698 1.4672 1.0207 1.3161 1.5154 1.1008 1.0975 1.0975 1.1012 1.105 1.105 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 8 12 12 13 5 1 1 8 2 2 2 3 3 4 1 1 1 14 14 15 5 5 6 7 7 7 18 18 19 1 5 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 11 12 13 17 17 9 8 10 10 3 4 9 4 9 9 14 15 16 15 16 16 6 7 7 18 19 20 19 20 20 104.5819 111.7777 121.7701 117.8297 120.4001 109.6786 124.1661 121.8085 114.0245 106.7027 105.7679 111.4556 106.7148 114.3209 111.3651 103.7048 110.6375 110.5532 110.2108 110.3035 111.1928 125.3265 105.1754 129.4981 108.1741 111.0602 111.0693 108.7073 108.6884 109.0776 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 12 8 8 13 13 17 17 12 12 12 17 17 17 5 5 1 1 1 8 8 1 1 1 1 1 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 11 11 11 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 10 10 10 10 10 8 10 14 15 16 9 6 7 5 6 5 6 18 19 20 18 19 20 1 10 2 3 4 2 3 179.1224 -1.2345 178.3344 60.1814 -63.4445 -179.7744 -0.0156 -180.0111 -179.9498 0.0549 -0.0411 179.9636 -0.2159 -119.4348 118.9853 179.8777 60.6588 -60.921 -0.132 -179.7999 59.0215 -179.8803 -58.8354 -121.3018 -0.2036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.12590959999994 AuxInfo=1/0/N:13,11,9,12,10,2,3,4,7,8,6,5,1/E:(6,7,8)/CRV:3.3,4.3,10.2,11.1/rA:20SFFFOO1NN2C3CCC3CHHHHHHH/rB:;;;;;;s5;s1s8;s2s3s4s9;s1;s5s6s7;s7;s11;s11;s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.775889 0.000000 3.740721 2.174464 0.000000 3.699603 2.179507 2.174659 0.000000 2.696647 4.566844 4.295472 4.248820 0.000000 4.895267 6.119512 5.139787 5.102218 2.303317 0.000000 4.676882 6.806927 6.398373 6.349849 2.243291 2.318232 0.000000 2.660318 3.597013 3.025829 2.987047 1.400182 2.545890 3.477807 0.000000 1.761292 2.369708 2.405674 2.369446 2.225253 3.838611 4.467207 1.295872 0.000000 2.763048 1.358985 1.358649 1.359078 3.678863 4.907574 5.897981 2.481638 1.505764 0.000000 1.805675 3.473625 4.839907 3.925496 3.417144 5.460162 5.117483 3.483286 2.770725 3.562202 0.000000 4.063504 5.775329 5.162895 5.118533 1.367583 1.227337 1.379677 2.251597 3.406236 4.730730 4.632495 0.000000 6.121317 8.187278 7.614796 7.566884 3.626947 2.897269 1.444519 4.734744 5.826137 7.205436 6.489445 2.488685 0.000000 2.402998 4.214156 5.761352 4.946500 4.188014 6.319126 5.640656 4.458943 3.742605 4.517100 1.092975 5.377925 6.981300 0.000000 2.413943 4.195403 5.213829 4.128950 3.002191 4.833111 4.429842 3.270106 2.962817 3.960303 1.093073 4.015796 5.720145 1.777232 0.000000 2.412520 3.032688 4.631990 3.389417 4.108542 5.958980 5.956092 3.827881 2.958548 3.286357 1.093289 5.300498 7.310949 1.777516 1.781712 0.000000 4.303187 6.716965 6.592502 6.540331 2.349490 3.194224 1.015355 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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0.43575 0.22541 0.36557 1.15907 0.83131 0.82214 0.67460 0.95252 1.00060 1.18414 0.09234 0.19757 0.46407 1.16016 0.82974 0.93523 0.78075 0.85311 1.06384 0.86306 -0.04972 0.11784 0.22988 1.17426 0.81413 0.76405 0.53123 0.89261 0.89528 0.84315 0.10557 0.18949 0.23628 1.17468 0.81391 0.82585 0.18403 0.88405 0.74863 0.72900 0.09996 0.05337 0.06369 1.17418 0.81437 0.72474 0.81619 0.97170 0.92175 0.84761 0.25119 0.21340 0.13646 1.17440 0.81438 0.80441 0.08348 0.82928 0.87096 0.81651 0.09429 0.08378 0.14007 1.17420 0.81443 0.73558 0.68969 0.77529 0.97630 0.96121 0.07407 0.21774 0.19162 0.50680 0.21717 0.50996 0.21598 0.50941 0.20695 0.49470 0.18005 0.50701 0.21655 0.51643 0.24907 0.51616 0.24880 3.7269 5.3232 0.2920 6.5047 -70.7086 -81.2585 -82.2828 5.5575 -4.4237 5.1416 7.3747 -3.1752 -4.1995 5.5575 -4.4237 5.1416 104.5754 -20.4123 10.5763 -7.4582 6.9484 -0.4130 1.5831 -17.4443 8.9598 -3.9511 -2681.8007 -788.4136 -242.8959 115.0925 -45.4012 54.7690 29.5818 -7.8938 18.7806 -653.3306 -548.2727 -189.1856 12.8644 -23.3552 20.2521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.12590959999994 AuxInfo=1/0/N:13,11,9,12,10,2,3,4,7,8,6,5,1/E:(6,7,8)/CRV:3.3,4.3,10.2,11.1/rA:20SFFFOO1NN2C3CCC3CHHHHHHH/rB:;;;;;;s5;s1s8;s2s3s4s9;s1;s5s6s7;s7;s11;s11;s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.322631 0.000000 4.154439 2.260904 0.000000 3.319314 2.273577 2.261370 0.000000 2.831167 4.534945 4.067717 4.529103 0.000000 5.168225 5.951412 4.688967 5.948242 2.413118 0.000000 4.774172 6.743134 6.123008 6.737336 2.260510 2.360010 0.000000 2.785881 3.388300 2.625571 3.384228 1.443331 2.746618 3.563824 0.000000 1.825083 2.430730 2.444076 2.429714 2.257169 4.051804 4.517546 1.316142 0.000000 2.922821 1.425413 1.392470 1.425772 3.657471 4.987336 5.893644 2.377535 1.515397 0.000000 1.891680 3.013833 4.538979 3.038732 4.634493 6.850621 6.661357 4.215319 2.940714 3.147438 0.000000 4.302221 5.714920 4.851190 5.710153 1.474986 1.238755 1.369849 2.416290 3.567915 4.793818 6.106865 0.000000 6.239047 8.105890 7.322451 8.100830 3.677881 2.944714 1.467185 4.873076 5.925582 7.242653 8.127475 2.479013 0.000000 2.403511 4.064684 5.625617 4.064372 5.231873 7.564853 7.061980 5.057105 3.855150 4.233166 1.100783 6.698552 8.507023 0.000000 2.499304 3.119305 4.351094 2.425297 5.012143 7.095582 7.104801 4.418889 3.141204 3.024426 1.097525 6.451068 8.562852 1.803065 0.000000 2.498126 2.461603 4.410051 3.231031 5.008315 7.097265 7.085587 4.436403 3.168777 3.088268 1.097478 6.444364 8.540765 1.804044 1.811048 0.000000 4.286529 6.672662 6.355289 6.666160 2.292436 3.223885 1.020688 3.730013 4.426035 5.900415 6.168742 2.055180 2.170265 6.433473 6.683308 6.657632 0.000000 6.712602 8.182937 7.145424 8.177970 3.957055 2.494451 2.091191 4.911829 6.101706 7.276733 8.568958 2.534659 1.101180 9.064172 8.937057 8.922092 3.021165 0.000000 6.693645 8.806569 7.980300 8.566186 4.285309 3.698914 2.130434 5.517521 6.510144 7.852599 8.575117 3.206979 1.104974 8.884535 8.947447 9.101792 2.572293 1.792787 0.000000 6.691233 8.568470 7.977257 8.799304 4.283730 3.694999 2.130592 5.514742 6.506625 7.849591 8.565526 3.204559 1.105033 8.882109 9.113708 8.906789 2.573872 1.792623 1.800070 0.000000 1.2177099 0.3384992 0.2802644 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4051 LenP2D= 13228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.81D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1150.99755885282 -1150.97618766181 0.021371191007 -1151.03048372095 -0.054296059142 -1150.95612742025 0.074356300703 -1151.25941588686 -0.303288466615 -1151.27433924996 -0.014923363100 -1151.28683990481 -0.012500654849 -1151.28815512931 -0.001315224499 -1151.28832077055 -0.000165641234 -1151.28834121857 -0.000020448024 -1151.28834490677 -0.000003688199 -1151.28839434977 -0.000049443004 -1151.28839358411 0.000000765660 -1151.28839469692 -0.000001112808 -1151.28839469117 0.000000005746 -1151.28839474586 -0.000000054681 -1151.28839474760 -0.000000001747 -1151.28839474781 -0.000000000209 -1151.28839474787 -0.000000000059 -1151.28839474787 0.000000000000 -1151.28839475 20 1.148290664420e+03 -4.668580011227e+03 1.395741881607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491748. IVT= 90030 IEndB= 90030 NGot= 2818572288 MDV= 2750871253 LenX= 2750871253 LenY= 2750847708 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46628000e+00 2.09431024e+00 1.14886570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 9 9 9 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.006445913 0.035269417 -0.051896757 -0.030031557 0.026578223 -0.008496780 -0.000310348 -0.035560473 -0.028044447 -0.004435837 -0.011918795 0.047893426 -0.023622250 0.029633558 -0.006919368 0.005499894 -0.028937847 0.009759586 -0.023045684 0.003435148 -0.002129192 -0.024875495 -0.033141975 0.004744548 0.004232254 0.013897883 0.001073867 0.027523878 -0.003061794 -0.001137973 -0.000944124 0.004943374 0.027394137 0.061159784 -0.009535269 0.004650221 0.002607469 0.003614237 -0.000662781 -0.000322494 0.003602210 -0.004918903 0.004644465 0.000328797 0.004403546 -0.004654790 0.000928935 0.004219033 -0.002299194 0.004703293 -0.002170037 -0.002611606 -0.004135406 0.001106650 0.009064918 0.001273680 0.006426085 0.008866628 -0.001917198 -0.005294860 0.061159784 0.018681942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.33152547971 -1151.33154596563 -0.000020485918 -1151.33154563608 0.000000329551 -1151.33154607860 -0.000000442527 -1151.33154610449 -0.000000025882 -1151.33154611705 -0.000000012563 -1151.33154611729 -0.000000000245 -1151.33154611733 -0.000000000032 -1151.33154611734 -0.000000000011 -1151.33154612 9 1.147127595048e+03 -4.612579185571e+03 1.368672911631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491748. IVT= 90030 IEndB= 90030 NGot= 2818572288 MDV= 2750871253 LenX= 2750871253 LenY= 2750847708 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= 11628 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 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 -88.131662 -24.318527 -24.316570 -24.316491 -18.847753 -18.765122 -14.089138 -14.052862 -10.174877 -10.060492 -10.005436 -9.947132 -9.942866 -7.731988 -5.755573 -5.749716 -5.741404 -1.204484 -1.128676 -1.122810 -1.042728 -0.972441 -0.881982 -0.842672 -0.748439 -0.697403 -0.661120 -0.628445 -0.582957 -0.556854 -0.534743 -0.531622 -0.508526 -0.467239 -0.436485 -0.436032 -0.434278 -0.415316 -0.410145 -0.400360 -0.395964 -0.389883 -0.381641 -0.374461 -0.370528 -0.367760 -0.364845 -0.355426 -0.352477 -0.320039 -0.281427 -0.265482 -0.247731 -0.240818 -0.225476 -0.095437 -0.045083 -0.025328 -0.017689 0.017711 0.032125 0.050564 0.053025 0.061591 0.076494 0.095809 0.109819 0.130936 0.143748 0.146473 0.149909 0.159276 0.195811 0.204709 0.216070 0.221062 0.231076 0.254439 0.267167 0.270036 0.280805 0.282620 0.302174 0.317475 0.328090 0.357475 0.366945 0.394746 0.424744 0.445468 0.467399 0.486837 0.490218 0.500704 0.530759 0.542792 0.559544 0.579860 0.584271 0.590378 0.601218 0.682926 0.684949 0.727684 0.759780 0.783134 0.793778 0.802684 0.816004 0.850406 0.858594 0.866190 0.875239 0.913502 0.924921 0.945451 0.968778 1.022134 1.044224 1.054017 1.069823 1.072800 1.083227 1.112464 1.144238 1.157786 1.199794 1.243698 1.315450 1.355545 1.620144 1.658026 1.740344 1.886274 2.161577 5.090860 5.098567 5.191561 7.365717 22.224108 22.328329 22.468773 22.522067 22.527514 31.426652 31.440091 41.461478 41.507731 52.875113 52.940408 53.040854 191.611724 121.096236 37.166051 37.166940 37.167068 29.116276 29.117320 22.047051 22.046440 15.965916 15.959735 15.953675 15.958296 15.955917 18.393646 17.453232 17.462448 17.473934 3.289515 3.864255 3.878983 2.429088 2.628048 2.122250 2.206482 2.011641 2.132340 1.972578 1.855008 2.282252 1.778320 2.545035 2.697436 2.170744 2.029441 1.854419 1.372707 1.907859 1.568607 2.458029 1.862837 2.211068 2.157341 2.143397 2.847391 2.825323 2.863226 1.771629 3.466789 1.918131 2.050221 2.165604 2.268475 2.465243 1.952902 2.039001 2.301547 2.939337 2.135993 2.457408 3.494529 3.448158 2.915556 1.796104 3.203690 2.681691 1.425457 1.462218 1.080381 1.417855 1.318290 0.977991 0.950387 1.821437 1.709428 1.348487 1.396910 1.417831 1.736042 2.302035 2.230685 1.640334 1.511408 1.687618 1.343177 2.803771 1.511708 1.944147 1.941375 2.180395 2.347312 2.755794 2.126305 2.101680 2.617044 3.210686 2.559576 2.391901 2.325328 2.480061 2.449495 2.275325 2.680460 2.673814 3.056091 3.318429 2.705275 2.692111 2.838913 2.945671 2.938225 3.305226 3.019791 2.938107 2.986978 3.287810 3.172040 2.988957 2.954725 2.558195 2.700883 2.713681 3.410568 2.727656 3.112778 2.863357 3.189866 3.302092 3.387888 3.950866 3.750408 5.042695 5.259008 6.276857 6.427300 6.476651 13.835716 13.878931 13.878081 29.742747 57.403925 57.396800 57.387275 57.392642 57.392691 80.068208 80.072835 105.846090 105.847022 135.444289 135.434537 135.433315 495.199648 1.147127595048D+03 PT2087.600S Sat Sep 2 03:44:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F F F O O N N C C C C C H H H H H H H 0.303738 -0.122750 -0.126426 -0.131615 -0.222785 -0.226362 -0.378357 0.216104 -0.446054 0.422827 -0.871587 0.288449 -0.610127 0.276025 0.274058 0.283640 0.325250 0.276443 0.234495 0.235034 0.00000 -18.76512 -14.08914 -14.05286 -10.17488 -10.06049 -10.00544 -9.94713 -9.94287 -7.73199 -5.75557 -5.74972 -5.74140 -1.20448 -1.12868 -1.12281 -1.04273 -0.97244 -0.88198 -0.84267 -0.74844 -0.69740 -0.66112 -0.62845 -0.58296 -0.55685 -0.53474 -0.53162 -0.50853 -0.46724 -0.43649 -0.43603 -0.43428 -0.41532 -0.41014 -0.40036 -0.39596 -0.38988 -0.38164 -0.37446 -0.37053 -0.36776 -0.36484 -0.35543 -0.35248 -0.32004 -0.28143 -0.26548 -0.24773 -0.24082 -0.22548 -0.09544 -0.04508 -0.02533 -0.01769 0.01771 0.03212 0.05056 0.05302 0.06159 0.07649 0.09581 0.10982 0.13094 0.14375 0.14647 0.14991 0.15928 0.19581 0.20471 0.21607 0.22106 0.23108 0.25444 0.26717 0.27004 0.28080 0.28262 0.30217 0.31747 0.32809 0.35748 0.36694 0.39475 0.42474 0.44547 0.46740 0.48684 0.49022 0.50070 0.53076 0.54279 0.55954 0.57986 0.58427 0.59038 0.60122 0.68293 0.68495 0.72768 0.75978 0.78313 0.79378 0.80268 0.81600 0.85041 0.85859 0.86619 0.87524 0.91350 0.92492 0.94545 0.96878 1.02213 1.04422 1.05402 1.06982 1.07280 1.08323 1.11246 1.14424 1.15779 1.19979 1.24370 1.31545 1.35554 1.62014 1.65803 1.74034 1.88627 2.16158 5.09086 5.09857 5.19156 7.36572 22.22411 22.32833 22.46877 22.52207 22.52751 31.42665 31.44009 41.46148 41.50773 52.87511 52.94041 53.04085 191.61172 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 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0.21108 0.21245 0.20921 0.65842 0.57716 0.84541 0.47765 0.35450 0.90274 1.13104 0.86124 1.03055 0.91795 1.28493 1.37186 1.24829 0.42322 0.48354 0.41591 1.13104 0.86118 1.03577 0.90558 1.42115 1.08130 1.40544 0.48739 0.30067 0.48966 1.13104 0.86124 1.03059 0.91764 1.34570 1.39959 1.15970 0.45708 0.49989 0.36661 1.13256 0.85908 0.96568 0.92940 0.92137 1.14134 1.29099 0.21369 0.37346 0.49011 1.13255 0.85914 0.98167 0.84008 1.27080 1.03385 1.07245 0.42694 0.21357 0.38571 1.15909 0.83132 0.82192 0.68512 0.94964 0.98393 1.19498 0.09431 0.17422 0.47839 1.16028 0.82967 0.93887 0.82624 0.77712 1.07979 0.88586 -0.03506 0.16820 0.26284 1.17439 0.81420 0.77134 0.50383 0.87228 0.86012 0.85138 0.03211 0.11920 0.26273 1.17489 0.81383 0.82141 0.27505 0.85207 0.73536 0.69452 0.09260 0.03902 0.06776 1.17427 0.81435 0.72586 0.83150 0.79629 0.92774 0.97394 0.12841 0.22006 0.25431 1.17456 0.81441 0.80533 0.11831 0.81317 0.85553 0.78819 0.09408 0.06635 0.15025 1.17424 0.81446 0.73300 0.69902 0.78234 0.95574 0.95268 0.08395 0.20435 0.20055 0.50487 0.23420 0.50499 0.20234 0.50516 0.20280 0.48900 0.17457 0.50501 0.22342 0.51060 0.25292 0.51059 0.25290 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F F F O O N N C C C C C H H H H H H H 0.286616 -0.168525 -0.119193 -0.169068 -0.317673 -0.216749 -0.372916 0.106176 -0.261571 0.433490 -0.846727 0.319825 -0.600314 0.260932 0.292677 0.292041 0.336431 0.271568 0.236473 0.236508 0.00000 1.06186051e+00 2.16692467e+00 1.16149749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6990 5.5078 0.2952 6.1406 -59.8343 -81.1173 -82.7034 0.1586 -1.8309 1.0598 14.7174 -6.5657 -8.1517 0.1586 -1.8309 1.0598 72.9643 -37.9320 -47.7363 -45.9059 8.2940 -20.5278 -16.8799 -27.4105 -7.0852 -6.9785 -2690.6541 -962.9846 -241.4328 264.8505 140.4709 224.8157 -67.0216 183.1391 -89.7002 -690.8691 -589.0417 -213.7088 -20.8997 49.5765 79.8533 0 -1151.3315461 9.175E-9 4.523E-5 10.9420033,-4.881409,-6.0605943,0.1179472,-1.3612343,0.7879044 C01 [X(C5H7F3N2O2S1)] 1.0618605 2.1669247 0.1161497 @ 0.000061602 -0.000089546 0.000011940 0.000047224 -0.000022836 0.000037924 0.000002390 -0.000009130 -0.000000845 0.000053762 -0.000022837 -0.000061575 0.000021490 -0.000040084 -0.000016532 0.000016227 -0.000023392 -0.000012494 -0.000004930 -0.000001944 -0.000006108 -0.000002524 -0.000025401 0.000015353 0.000060273 0.000214591 -0.000042947 -0.000162693 -0.000046216 0.000060638 -0.000064574 0.000023554 0.000010157 -0.000041557 0.000046018 0.000037010 -0.000013087 0.000005264 -0.000002849 0.000012183 -0.000000925 -0.000010384 -0.000000879 -0.000013165 -0.000003984 -0.000008749 -0.000009688 -0.000010067 0.000006392 0.000004971 -0.000002262 0.000001695 0.000001216 -0.000000783 0.000008145 0.000004467 0.000002974 0.000007610 0.000005084 -0.000005166 209.12590959999994 AuxInfo=1/0/N:13,11,9,12,10,2,3,4,7,8,6,5,1/E:(6,7,8)/CRV:3.3,4.3,10.2,11.1/rA:20SFFFOO1NN2C3CCC3CHHHHHHH/rB:;;;;;;s5;s1s8;s2s3s4s9;s1;s5s6s7;s7;s11;s11;s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000158296 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H7F3N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.12590959999994 0 1 AuxInfo=1/0/N:13,11,9,12,10,2,3,4,7,8,6,5,1/E:(6,7,8)/CRV:3.3,4.3,10.2,11.1/rA:20SFFFOO1NN2C3CCC3CHHHHHHH/rB:;;;;;;s5;s1s8;s2s3s4s9;s1;s5s6s7;s7;s11;s11;s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12736.inp" -scrdir="/scratch/" chk=000158296-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 000158296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 19 19 19 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 2 2 0 0 0 0 0 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 (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| 0.000226 0.000069 0.103419 0.030871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.430948e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 945.4471416920 152 352 152 55 55 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.12590959999994 AuxInfo=1/0/N:13,11,9,12,10,2,3,4,7,8,6,5,1/E:(6,7,8)/CRV:3.3,4.3,10.2,11.1/rA:20SFFFOO1NN2C3CCC3CHHHHHHH/rB:;;;;;;s5;s1s8;s2s3s4s9;s1;s5s6s7;s7;s11;s11;s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.322631 0.000000 4.154438 2.260904 0.000000 3.319314 2.273577 2.261371 0.000000 2.831167 4.534946 4.067716 4.529104 0.000000 5.168225 5.951412 4.688966 5.948241 2.413117 0.000000 4.774172 6.743135 6.123008 6.737337 2.260511 2.360010 0.000000 2.785882 3.388301 2.625570 3.384228 1.443331 2.746617 3.563825 0.000000 1.825083 2.430730 2.444076 2.429715 2.257169 4.051804 4.517546 1.316143 0.000000 2.922821 1.425413 1.392469 1.425772 3.657471 4.987335 5.893644 2.377535 1.515397 0.000000 1.891680 3.013833 4.538978 3.038732 4.634494 6.850621 6.661357 4.215319 2.940714 3.147438 0.000000 4.302222 5.714920 4.851189 5.710153 1.474986 1.238755 1.369850 2.416289 3.567915 4.793818 6.106865 0.000000 6.239047 8.105890 7.322450 8.100829 3.677880 2.944714 1.467184 4.873076 5.925582 7.242652 8.127474 2.479013 0.000000 2.403510 4.064684 5.625616 4.064372 5.231873 7.564852 7.061980 5.057105 3.855149 4.233166 1.100783 6.698551 8.507022 0.000000 2.499304 3.119305 4.351093 2.425296 5.012143 7.095581 7.104801 4.418889 3.141203 3.024427 1.097525 6.451067 8.562852 1.803066 0.000000 2.498126 2.461603 4.410050 3.231031 5.008315 7.097264 7.085587 4.436403 3.168776 3.088268 1.097478 6.444364 8.540764 1.804044 1.811049 0.000000 4.286530 6.672663 6.355289 6.666161 2.292436 3.223885 1.020688 3.730013 4.426035 5.900415 6.168743 2.055181 2.170264 6.433473 6.683309 6.657632 0.000000 6.712602 8.182937 7.145424 8.177970 3.957055 2.494451 2.091191 4.911828 6.101706 7.276733 8.568958 2.534659 1.101181 9.064171 8.937057 8.922092 3.021164 0.000000 6.693646 8.806570 7.980300 8.566187 4.285309 3.698914 2.130434 5.517521 6.510144 7.852599 8.575117 3.206979 1.104974 8.884535 8.947448 9.101792 2.572293 1.792787 0.000000 6.691234 8.568471 7.977257 8.799305 4.283730 3.695000 2.130592 5.514743 6.506626 7.849591 8.565527 3.204560 1.105033 8.882109 9.113709 8.906790 2.573872 1.792623 1.800070 0.000000 C5H7F3N2O2S 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 0 209.12590959999994 AuxInfo=1/0/N:13,11,9,12,10,2,3,4,7,8,6,5,1/E:(6,7,8)/CRV:3.3,4.3,10.2,11.1/rA:20SFFFOO1NN2C3CCC3CHHHHHHH/rB:;;;;;;s5;s1s8;s2s3s4s9;s1;s5s6s7;s7;s11;s11;s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.2177100 0.3384992 0.2802644 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= 4656 NPrTT= 23729 LenC2= 4051 LenP2D= 13228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.81D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1151.03334078926 -1150.39137857523 0.641962214029 -1150.91208799278 -0.520709417548 -1151.26539226970 -0.353304276922 -1151.26763472418 -0.002242454474 -1151.32512859417 -0.057493869993 -1151.32986194920 -0.004733355031 -1151.33130260499 -0.001440655785 -1151.33139943424 -0.000096829251 -1151.33140936750 -0.000009933261 -1151.33148537629 -0.000076008792 -1151.33148485899 0.000000517304 -1151.33148562790 -0.000000768913 -1151.33148563265 -0.000000004753 -1151.33148570054 -0.000000067888 -1151.33148570181 -0.000000001271 -1151.33148570191 -0.000000000095 -1151.33148570195 -0.000000000045 -1151.33148570197 -0.000000000015 -1151.33148570 19 1.147127644596e+03 -4.612579510444e+03 1.368673238454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407928. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.47D-15 1.59D-09 XBig12= 2.48D+02 1.02D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.47D-15 1.59D-09 XBig12= 1.18D+02 3.05D+00. 60 vectors produced by pass 2 Test12= 8.47D-15 1.59D-09 XBig12= 5.92D-01 1.85D-01. 60 vectors produced by pass 3 Test12= 8.47D-15 1.59D-09 XBig12= 4.10D-04 2.39D-03. 50 vectors produced by pass 4 Test12= 8.47D-15 1.59D-09 XBig12= 1.55D-07 5.34D-05. 11 vectors produced by pass 5 Test12= 8.47D-15 1.59D-09 XBig12= 1.29D-11 5.53D-07. 3 vectors produced by pass 6 Test12= 8.47D-15 1.59D-09 XBig12= 3.20D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-15 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.187 -13.815 103.573 0.186 0.107 54.969 240.086 -36.146 222.246 0.341 0.587 87.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT573S Sat Sep 2 03:48:02 2017 -88.13163 -24.31853 -24.31655 -24.31651 -18.84776 -18.76513 -14.08914 -14.05286 -10.17488 -10.06050 -10.00542 -9.94714 -9.94288 -7.73196 -5.75554 -5.74969 -5.74137 -1.20449 -1.12868 -1.12281 -1.04273 -0.97244 -0.88198 -0.84267 -0.74843 -0.69740 -0.66112 -0.62844 -0.58296 -0.55685 -0.53475 -0.53162 -0.50852 -0.46724 -0.43649 -0.43603 -0.43428 -0.41531 -0.41015 -0.40036 -0.39597 -0.38988 -0.38164 -0.37446 -0.37052 -0.36776 -0.36485 -0.35543 -0.35248 -0.32002 -0.28142 -0.26548 -0.24774 -0.24081 -0.22546 -0.09543 -0.04508 -0.02531 -0.01769 0.01771 0.03212 0.05056 0.05302 0.06159 0.07649 0.09581 0.10982 0.13090 0.14375 0.14644 0.14991 0.15916 0.19583 0.20469 0.21599 0.22107 0.23109 0.25445 0.26716 0.27005 0.28071 0.28262 0.30218 0.31750 0.32808 0.35757 0.36695 0.39477 0.42477 0.44549 0.46742 0.48686 0.49025 0.50070 0.53078 0.54281 0.55957 0.57986 0.58428 0.59037 0.60123 0.68293 0.68494 0.72769 0.75978 0.78314 0.79373 0.80266 0.81601 0.85042 0.85863 0.86621 0.87525 0.91350 0.92494 0.94544 0.96881 1.02215 1.04419 1.05403 1.06983 1.07280 1.08322 1.11253 1.14424 1.15780 1.19983 1.24371 1.31541 1.35548 1.62010 1.65801 1.74029 1.88621 2.16148 5.09087 5.09861 5.19156 7.36574 22.22410 22.32832 22.46878 22.52206 22.52750 31.42665 31.44009 41.46147 41.50772 52.87511 52.94040 53.04085 191.61176 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 S F F F O O N N C C C C C H H H H H H H 0.286499 -0.168483 -0.119190 -0.169004 -0.317719 -0.216765 -0.372840 0.106190 -0.261190 0.433195 -0.846905 0.319852 -0.600466 0.260971 0.292707 0.292077 0.336425 0.271603 0.236502 0.236538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S F F F O O N N C C C C C 0.286499 -0.168483 -0.119190 -0.169004 -0.317719 -0.216765 -0.036414 0.106190 -0.261190 0.433195 -0.001149 0.319852 0.144177 0.00000 6.11215999e-01 2.33721818e+00 -6.92190602e-03 1.54187380e+02 -1.38154236e+01 1.03572860e+02 1.86477271e-01 1.06943413e-01 5.49686382e+01 -6.7369 -5.3019 -3.2486 -0.0021 -0.0011 0.0018 16.9441 34.4673 53.2820 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 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