Gaussian 09 GINC-KIMIK2200 CBGUSER 000011277 EM64L-G09RevD.01 17-Apr-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 216.1695999999999 0 1 AuxInfo=1/0/N:15,14,13,12,10,11,7,6,8,9,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s1;s2s6s8;s7;s8s10;s6;s7;s12;s13s14;s10;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-43352.inp" -scrdir="/scratch/" chk=000011277.chk nprocshared=24 mem=100GB #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 000011277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 6 6 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 3 4 5 8 9 22 23 7 9 12 10 13 9 11 11 16 17 14 18 15 19 15 20 21 1.634 1.4545 1.4534 1.75 1.3675 0.9703 0.9861 1.4152 1.4044 1.4044 1.4044 1.4044 1.3952 1.3917 1.3952 1.0881 1.0859 1.3951 1.0863 1.3952 1.088 1.3918 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 9 1 7 7 9 6 6 10 1 1 9 2 2 6 7 7 11 8 8 10 6 6 14 7 7 15 12 12 15 13 13 14 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 8 5 8 8 22 23 9 12 12 10 13 13 9 11 11 6 8 8 11 16 16 10 17 17 14 18 18 15 19 19 15 20 20 14 21 21 107.0607 108.1907 105.0933 120.824 107.8421 106.8021 110.0171 115.3986 119.2762 119.2748 121.4491 119.2774 119.2802 121.4424 121.0658 118.8866 120.0476 120.382 118.9409 120.6771 120.6767 120.5061 118.8172 120.0451 121.8999 118.0549 120.6825 122.4585 116.851 120.673 120.5359 118.7911 120.0445 119.9869 119.9681 120.045 119.9488 120.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 3 3 4 4 5 5 22 22 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 1 1 11 11 1 1 9 9 7 7 16 16 6 6 18 18 7 7 19 19 12 12 20 20 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 8 8 8 8 8 8 9 9 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 23 23 23 9 11 9 11 9 11 6 8 10 13 10 13 2 8 2 8 14 18 14 18 11 16 11 16 15 19 15 19 2 6 2 6 10 17 10 17 8 17 8 17 15 20 15 20 14 21 14 21 13 21 13 21 -52.7654 175.55 61.7361 69.9679 -109.9947 -176.0765 3.9609 -44.8156 135.2219 32.8299 -147.1869 0.0005 -179.9906 179.986 -0.0052 179.9835 0.0007 -0.0015 -179.9844 0.015 -178.925 -179.9999 1.0601 0.0039 179.968 179.9949 -0.041 -0.0053 179.9819 -179.9963 -0.0091 0.0483 -179.9685 -179.9895 -0.0064 179.9738 0.1147 0.0109 -179.8483 -0.0097 179.8548 -179.9744 -0.1099 -0.0143 -179.7599 178.9833 -0.7624 0.0062 179.9423 -179.9812 -0.0451 0.0036 -179.9325 179.7492 -0.1868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5573 LenP2D= 18872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.22D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00280 0.00995 0.01573 0.01799 0.01997 0.02005 0.02038 0.02091 0.02097 0.02111 0.02133 0.02169 0.02177 0.02181 0.02240 0.02409 0.02869 0.07349 0.11239 0.13211 0.14158 0.15465 0.15658 0.15996 0.16002 0.16026 0.16047 0.16496 0.16737 0.17969 0.21060 0.21940 0.22146 0.22860 0.23316 0.24522 0.25052 0.26405 0.29441 0.30661 0.35035 0.35061 0.35259 0.35261 0.35299 0.35576 0.39215 0.41327 0.42036 0.43748 0.44645 0.45214 0.45885 0.46237 0.46568 0.46837 0.49229 0.50507 0.52630 0.55663 0.60393 0.77863 RFO step: Lambda=-1.43753549D-07. 1 2 3 0.00087147 0.00000175 0.00000000 0.00000181 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.48421 3.04372 3.05163 3.55867 2.65288 1.86619 1.90190 2.74103 2.72007 2.70909 2.71064 2.70905 2.63274 2.68147 2.63403 2.06878 2.06793 2.63937 2.07385 2.63784 2.07093 2.70272 2.06880 2.06890 1.84489 1.90986 1.76078 2.11029 1.87588 1.92867 1.97061 1.82043 2.05881 2.08379 2.14059 2.09579 2.06773 2.11955 2.08209 2.05256 2.14780 2.14692 2.04922 2.08578 2.10926 2.07802 2.09590 2.06824 2.07971 2.13523 2.10357 2.10913 2.07028 2.11295 2.06996 2.10027 2.09962 2.09452 2.08901 2.09841 2.09830 2.08643 -3.04046 0.94444 -1.08871 0.94273 -2.23898 2.87060 -0.31111 -1.07647 2.02501 -0.45616 2.73989 0.03734 -3.12047 -3.10186 0.02351 -3.10963 -0.02359 0.02948 3.11553 -0.02484 3.09505 3.11927 -0.04403 -0.01998 3.12129 3.13833 -0.00359 -0.00628 3.13833 3.11887 -0.01971 -0.10298 3.09109 3.08103 -0.00809 -3.07362 0.06936 0.02623 -3.11397 -0.01158 3.12858 3.13034 -0.01269 0.00849 3.13986 -3.11188 0.01950 -0.01014 3.14063 3.12839 -0.00403 0.00922 -3.14149 -3.12219 0.01029 0.00011 -0.00012 0.00014 -0.00008 0.00001 0.00000 -0.00010 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00011 0.00012 0.00001 0.00020 0.00002 0.00007 0.00001 -0.00005 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00020 0.00020 -0.00002 0.00012 0.00012 -0.00025 -0.00001 0.00003 -0.00005 0.00001 0.00005 0.00002 -0.00001 -0.00001 -0.00022 0.00021 0.00002 0.00000 -0.00006 0.00005 0.00002 -0.00004 0.00002 -0.00005 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00406 0.00391 0.00413 -0.00025 -0.00030 -0.00043 -0.00048 -0.00037 -0.00042 -0.00291 -0.00263 0.00013 0.00004 0.00012 0.00003 0.00030 0.00001 0.00031 0.00002 -0.00010 -0.00007 -0.00012 -0.00009 -0.00015 -0.00016 -0.00005 -0.00006 0.00003 -0.00002 -0.00006 -0.00012 -0.00046 -0.00018 -0.00041 -0.00014 0.00018 0.00009 0.00013 0.00004 0.00002 0.00011 0.00003 0.00012 0.00012 0.00006 0.00010 0.00003 -0.00001 -0.00002 0.00004 0.00004 -0.00007 -0.00006 0.00000 0.00001 0.00051 -0.00010 0.00022 -0.00029 -0.00008 -0.00001 -0.00017 0.00005 -0.00003 -0.00004 -0.00004 0.00001 0.00015 -0.00005 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00007 -0.00022 0.00034 0.00011 -0.00013 0.00002 -0.00004 -0.00040 0.00000 -0.00003 0.00004 0.00001 0.00004 -0.00004 0.00000 0.00006 -0.00006 -0.00008 0.00006 0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00005 0.00002 -0.00002 -0.00002 0.00004 0.00031 0.00038 0.00028 -0.00078 -0.00070 -0.00076 -0.00069 -0.00070 -0.00062 -0.00061 -0.00052 -0.00021 -0.00006 -0.00032 -0.00017 0.00028 0.00019 0.00039 0.00029 0.00038 0.00032 0.00027 0.00021 0.00007 0.00005 -0.00009 -0.00010 -0.00003 0.00005 0.00012 0.00020 -0.00002 0.00007 -0.00011 -0.00002 -0.00022 -0.00010 -0.00013 -0.00002 0.00010 -0.00001 0.00012 0.00000 -0.00039 -0.00008 -0.00033 -0.00002 0.00003 0.00011 -0.00005 0.00003 0.00018 0.00010 -0.00012 -0.00020 0.00031 -0.00021 0.00035 -0.00028 0.00012 0.00001 -0.00010 0.00006 -0.00007 -0.00004 -0.00002 0.00001 0.00015 -0.00007 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00027 -0.00002 0.00032 0.00023 -0.00001 -0.00023 -0.00004 -0.00037 -0.00006 -0.00003 0.00008 0.00002 0.00003 -0.00005 -0.00022 0.00027 -0.00005 -0.00008 0.00000 0.00006 0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00437 0.00429 0.00440 -0.00103 -0.00099 -0.00120 -0.00116 -0.00107 -0.00104 -0.00352 -0.00315 -0.00008 -0.00002 -0.00020 -0.00014 0.00057 0.00019 0.00070 0.00032 0.00028 0.00024 0.00015 0.00012 -0.00008 -0.00010 -0.00014 -0.00016 0.00000 0.00002 0.00006 0.00008 -0.00048 -0.00011 -0.00052 -0.00016 -0.00004 -0.00001 -0.00001 0.00002 0.00012 0.00010 0.00014 0.00012 -0.00026 -0.00002 -0.00023 0.00001 0.00002 0.00009 -0.00001 0.00006 0.00012 0.00004 -0.00012 -0.00019 3.48452 3.04351 3.05197 3.55839 2.65299 1.86620 1.90179 2.74109 2.72000 2.70905 2.71062 2.70906 2.63289 2.68140 2.63405 2.06878 2.06794 2.63937 2.07384 2.63784 2.07093 2.70275 2.06880 2.06891 1.84462 1.90984 1.76110 2.11052 1.87587 1.92844 1.97056 1.82006 2.05875 2.08377 2.14067 2.09581 2.06776 2.11950 2.08187 2.05283 2.14775 2.14684 2.04922 2.08584 2.10928 2.07798 2.09592 2.06825 2.07971 2.13522 2.10358 2.10912 2.07029 2.11294 2.07000 2.10025 2.09964 2.09449 2.08901 2.09840 2.09829 2.08647 -3.03608 0.94873 -1.08431 0.94170 -2.23997 2.86940 -0.31227 -1.07754 2.02397 -0.45968 2.73674 0.03726 -3.12049 -3.10206 0.02337 -3.10906 -0.02340 0.03018 3.11585 -0.02456 3.09530 3.11941 -0.04391 -0.02006 3.12119 3.13818 -0.00375 -0.00628 3.13835 3.11893 -0.01963 -0.10345 3.09097 3.08051 -0.00825 -3.07366 0.06935 0.02623 -3.11395 -0.01145 3.12868 3.13048 -0.01257 0.00822 3.13984 -3.11211 0.01951 -0.01012 3.14072 3.12838 -0.00397 0.00933 -3.14144 -3.12231 0.01009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000026 0.006394 0.000871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.499238e-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 1 1 1 1 2 2 3 6 6 6 7 7 8 8 10 10 11 12 12 13 13 14 14 15 3 4 5 8 9 22 23 7 9 12 10 13 9 11 11 16 17 14 18 15 19 15 20 21 1.8438 1.6107 1.6149 1.8832 1.4038 0.9875 1.0064 1.4505 1.4394 1.4336 1.4344 1.4336 1.3932 1.419 1.3939 1.0948 1.0943 1.3967 1.0974 1.3959 1.0959 1.4302 1.0948 1.0948 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 3 3 3 4 4 5 9 1 7 7 9 6 6 10 1 1 9 2 2 6 7 7 11 8 8 10 6 6 14 7 7 15 12 12 15 13 13 14 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 8 5 8 8 22 23 9 12 12 10 13 13 9 11 11 6 8 8 11 16 16 10 17 17 14 18 18 15 19 19 15 20 20 14 21 21 105.7043 109.4268 100.8852 120.9107 107.4798 110.5048 112.9075 104.3028 117.9609 119.3924 122.6465 120.0797 118.4722 121.4413 119.2949 117.603 123.0597 123.0092 117.4117 119.5064 120.8519 119.0619 120.0862 118.5017 119.1585 122.3398 120.5258 120.8444 118.6184 121.0632 118.6 120.3366 120.2992 120.007 119.6912 120.2302 120.224 119.5438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 4 5 8 3 3 4 4 5 5 22 22 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 1 1 11 11 1 1 9 9 7 7 16 16 6 6 18 18 7 7 19 19 12 12 20 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 3 3 3 8 8 8 8 8 8 9 9 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 23 23 23 9 11 9 11 9 11 6 8 10 13 10 13 2 8 2 8 14 18 14 18 11 16 11 16 15 19 15 19 2 6 2 6 10 17 10 17 8 17 8 17 15 20 15 20 14 21 14 21 13 21 13 -174.2054 54.1125 -62.3786 54.0142 -128.284 164.473 -17.8253 -61.6771 116.0246 -26.1358 156.9844 2.1394 -178.7899 -177.7236 1.3471 -178.1689 -1.3516 1.6893 178.5066 -1.423 177.3334 178.7207 -2.5229 -1.1446 178.837 179.8128 -0.2056 -0.3596 179.8131 178.6979 -1.1294 -5.9 177.1063 176.5301 -0.4635 -176.1055 3.9742 1.5029 -178.4174 -0.6633 179.2544 179.3553 -0.727 0.4862 179.9009 -178.2975 1.1172 -0.581 179.9447 179.2434 -0.2309 0.5281 -179.994 -178.8884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1695999999999 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5.942674 3.485108 2.186686 3.417292 3.939588 1.094751 2.161312 4.673546 2.727000 4.920567 4.117671 0.000000 2.914657 4.562469 4.234571 2.560225 4.045171 3.970206 3.466778 2.173500 3.444290 2.184552 1.094301 5.403080 4.681963 6.214914 5.913016 2.528186 0.000000 5.473807 2.686368 5.373322 6.835374 5.721358 2.207442 3.492542 4.168052 2.786236 4.700323 4.979516 1.097434 3.934425 2.150216 3.438210 5.646092 6.050875 0.000000 6.719212 5.931590 7.501864 7.168568 7.475521 3.467829 2.181782 4.869496 4.654769 2.719087 4.107667 3.933548 1.095889 3.447471 2.166735 2.484630 4.837740 5.030189 0.000000 7.516757 5.037741 7.605878 8.690164 7.855599 3.450591 3.950342 5.885603 4.679557 5.384343 6.211030 2.163012 3.436521 1.094762 2.189779 5.996446 7.292424 2.469949 4.345384 0.000000 8.018075 6.281090 8.470836 8.837525 8.570881 3.941176 3.456085 6.160405 5.379848 4.663689 5.896221 3.436953 2.164645 2.188222 1.094816 4.818651 6.838397 4.329565 2.500508 2.512341 0.000000 3.909540 0.987544 3.762318 5.447762 3.906710 2.632518 4.049465 3.214212 2.006310 4.765515 4.453267 2.634079 5.042220 3.991380 5.024585 5.848284 5.369965 2.062707 6.072287 4.492922 6.045472 0.000000 2.308517 2.109747 1.006440 3.571663 2.905756 4.222790 5.238805 2.948127 2.894545 5.232101 4.261148 4.912102 6.560270 6.279188 6.998021 6.247089 4.710406 4.621167 7.390304 6.960936 8.077898 2.914777 0.000000 1.2724770 0.3295286 0.2809297 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5543 LenP2D= 18556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.67D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -1083.08963115405 -1082.99753413435 0.092097019705 -1083.45734340826 -0.459809273910 -1083.53085501507 -0.073511606814 -1083.63149662124 -0.100641606169 -1083.64047163247 -0.008975011227 -1083.64391618706 -0.003444554590 -1083.64414986175 -0.000233674698 -1083.64418685187 -0.000036990119 -1083.64418809597 -0.000001244101 -1083.64411044617 0.000077649808 -1083.64411036809 0.000000078080 -1083.64411057175 -0.000000203668 -1083.64411074111 -0.000000169358 -1083.64411074733 -0.000000006217 -1083.64411074797 -0.000000000641 -1083.64411074810 -0.000000000127 -1083.64411074810 -0.000000000005 -1083.64411074809 0.000000000010 -1083.64411075 19 1.081548048819e+03 -4.789274312844e+03 1.503635373617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118702169. IVT= 114644 IEndB= 114644 NGot= 13421772800 MDV= 13305750232 LenX= 13305750232 LenY= 13305719515 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05038727e+00 3.45172489e-01 1.46541784e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.077708838 -0.005495845 0.025514055 -0.018500688 -0.007409529 -0.002200832 -0.015237727 -0.043187081 0.075881890 -0.082935360 0.150496090 -0.011438384 -0.035244016 -0.118789192 -0.103797727 0.006397046 -0.003523774 0.000036534 0.001539413 0.010441691 0.000257261 0.038920264 -0.005178318 0.006665107 -0.016944120 0.004293643 0.000735408 -0.018621578 0.012865769 -0.000675339 0.016451550 0.026458956 -0.000057291 0.017883936 -0.013315492 0.000193871 0.022164312 0.001052140 0.000461278 -0.007758296 -0.022593725 0.000698585 0.006673116 0.024502658 0.000125197 0.003085881 0.003667282 -0.000091339 -0.008050674 0.000591886 -0.000573330 -0.003770236 -0.006286470 -0.001613650 -0.001100139 0.005837497 -0.000044202 0.003341596 -0.004817124 -0.000101328 0.005915909 0.001593465 0.000008542 0.009825199 -0.015469878 0.005869845 -0.001744225 0.004265353 0.004145848 0.150496090 0.033442437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1083.72796735865 -1083.72818257965 -0.000215221002 -1083.72815679735 0.000025782306 -1083.72818758689 -0.000030789541 -1083.72818864660 -0.000001059714 -1083.72821839994 -0.000029753343 -1083.72821736760 0.000001032343 -1083.72821858263 -0.000001215024 -1083.72821858695 -0.000000004320 -1083.72821876756 -0.000000180614 -1083.72821877811 -0.000000010549 -1083.72821877870 -0.000000000593 -1083.72821877878 -0.000000000075 -1083.72821877882 -0.000000000041 -1083.72821877882 0.000000000001 -1083.72821878 15 1.079499193710e+03 -4.704565507894e+03 1.462756282252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118702169. IVT= 114644 IEndB= 114644 NGot= 13421772800 MDV= 13305750232 LenX= 13305750232 LenY= 13305719515 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.320929 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22734 0.97806 1.00499 1.15257 0.58307 1.79743 1.79684 1.79559 0.20914 0.20834 0.20921 0.70532 0.70366 0.67957 0.45806 0.32969 0.40354 1.13224 0.85954 0.93924 0.90228 1.19969 0.98275 1.28869 0.44241 0.21854 0.50976 1.13265 0.85916 0.96602 0.96429 1.25863 1.06157 1.01890 0.52473 0.33397 0.42604 1.13288 0.85884 0.98531 1.01342 1.17540 0.88146 1.20247 0.45991 0.31473 0.47862 1.13289 0.85886 0.98395 1.01434 1.22249 1.08872 0.94282 0.48779 0.42247 0.34357 1.17430 0.81383 0.74911 0.45769 0.89389 0.92015 0.81008 -0.11147 -0.21732 0.21482 1.17437 0.81383 0.75853 0.44864 0.92960 0.90432 0.76782 -0.10522 -0.32684 0.19305 1.17436 0.81384 0.73751 0.67109 0.78160 0.94012 0.87499 -0.05135 0.11897 0.26500 1.17440 0.81381 0.76788 0.31997 0.92903 0.78914 0.82192 -0.10902 0.02876 0.18483 1.17435 0.81402 0.75123 0.56270 0.91461 0.93269 0.77274 0.14073 0.14214 0.24228 1.17438 0.81403 0.75437 0.55278 0.94553 0.91698 0.75309 0.03325 0.09721 0.21638 1.17436 0.81406 0.74985 0.53710 0.92219 0.91920 0.77766 0.08556 0.13204 0.25301 1.17438 0.81400 0.75457 0.55628 0.91168 0.94518 0.75440 0.06289 0.19646 0.23988 1.17442 0.81413 0.75637 0.53802 0.92684 0.92485 0.75061 0.05514 0.07933 0.22945 1.17442 0.81414 0.75667 0.53441 0.94857 0.90659 0.74812 0.14302 -0.02628 0.23060 0.51308 0.23125 0.50529 0.20124 0.51699 0.27678 0.51438 0.23433 0.51472 0.24518 0.51455 0.24550 0.47378 0.13746 0.46717 0.13314 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 S O O O O C C C C C C C C C C H H H H H H H H 1.016512 -0.475149 -0.545968 -0.503051 -0.497876 0.294921 0.441895 -0.326117 0.279292 -0.447484 -0.257991 -0.365017 -0.409715 -0.249151 -0.230252 0.255673 0.293467 0.206232 0.251283 0.240098 0.239946 0.388754 0.399697 0.00000 3.65821816e+00 -8.14963197e-01 -3.21446494e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2983 -2.0714 -0.0817 9.5266 -111.6952 -78.6522 -103.7501 3.4022 -0.0640 -4.8147 -13.6627 19.3803 -5.7176 3.4022 -0.0640 -4.8147 254.2418 -47.3777 -27.7057 50.8380 -25.1058 -11.2063 34.9853 -10.0797 -7.0567 6.1838 -3948.3465 -769.7617 -280.9932 120.1034 55.7114 94.8116 17.1389 57.2986 44.0432 -782.5860 -782.5528 -206.1352 -30.4358 9.7597 16.3568 0 -1083.7282188 6.371E-9 4.903E-5 -10.1578771,14.4087881,-4.250911,2.5294471,-0.0476166,-3.5795982 C01 [X(C10H8O4S1)] 3.6582182 -0.8149632 -0.0321446 @ 0.000085218 0.000222480 0.000005217 -0.000013150 -0.000013184 0.000021231 0.000007075 -0.000133618 0.000081404 0.000058610 -0.000108617 0.000014237 -0.000040173 -0.000074906 -0.000110815 -0.000018639 -0.000053991 0.000019060 -0.000007736 0.000015581 0.000009605 -0.000106111 0.000112555 -0.000023394 0.000035810 -0.000039081 0.000004096 0.000015971 0.000005049 -0.000003344 0.000011005 -0.000047545 0.000007289 -0.000016498 0.000029126 -0.000021664 0.000002509 0.000005790 -0.000006811 -0.000002108 -0.000011159 0.000020340 0.000007100 0.000002828 -0.000015226 0.000005679 -0.000001188 0.000006966 0.000000453 0.000007476 -0.000002159 0.000006651 -0.000013001 -0.000009929 0.000005021 -0.000003042 0.000004061 -0.000005740 -0.000006376 -0.000006072 0.000001261 -0.000000162 0.000002380 0.000001557 0.000006497 -0.000017114 -0.000033766 0.000098487 0.000020642 216.1695999999999 AuxInfo=1/0/N:15,14,13,12,10,11,7,6,8,9,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s1;s2s6s8;s7;s8s10;s6;s7;s12;s13s14;s10;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000011277 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1695999999999 0 1 AuxInfo=1/0/N:15,14,13,12,10,11,7,6,8,9,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s1;s2s6s8;s7;s8s10;s6;s7;s12;s13s14;s10;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19806.inp" -scrdir="/scratch/" chk=000011277-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000011277 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000209 0.000061 0.016661 0.005107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.861015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.5817752143 174 404 174 58 58 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 23 23 23 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 0 216.1695999999999 AuxInfo=1/0/N:15,14,13,12,10,11,7,6,8,9,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s1;s2s6s8;s7;s8s10;s6;s7;s12;s13s14;s10;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.990937 0.000000 1.843765 2.854490 0.000000 1.610667 4.498617 2.757053 0.000000 1.614852 3.241552 2.826270 2.806111 0.000000 4.185446 2.498856 4.614317 5.258552 4.767938 0.000000 4.687877 3.789621 5.404733 5.391323 5.436073 1.450490 0.000000 1.883165 2.390103 2.873523 2.821823 2.878283 2.447080 2.806658 0.000000 2.838091 1.403842 3.264204 4.089954 3.438075 1.439400 2.476618 1.393188 0.000000 4.135967 4.245011 5.133546 4.453890 5.063172 2.499412 1.434410 2.417431 2.844859 0.000000 2.834793 3.720509 4.003234 3.067636 3.897058 2.876907 2.459890 1.418975 2.472106 1.393870 0.000000 5.356101 2.977891 5.508688 6.566850 5.754355 1.433591 2.490020 3.775878 2.520595 3.801752 4.309675 0.000000 6.120923 4.974907 6.780332 6.782177 6.813728 2.478236 1.433569 4.240078 3.781197 2.501583 3.774604 2.837683 0.000000 6.612749 4.373501 6.834924 7.710762 7.039247 2.457632 2.855699 4.904205 3.788864 4.289797 5.139584 1.396692 2.450368 0.000000 6.939325 5.209105 7.389831 7.804581 7.499833 2.846435 2.463470 5.092098 4.285068 3.778251 4.923272 2.451913 1.395885 1.430215 0.000000 4.994821 5.339521 6.061981 5.040876 5.942673 3.485107 2.186685 3.417291 3.939588 1.094751 2.161311 4.673546 2.726999 4.920567 4.117672 0.000000 2.914657 4.562469 4.234570 2.560224 4.045170 3.970205 3.466778 2.173499 3.444290 2.184552 1.094300 5.403080 4.681963 6.214914 5.913016 2.528186 0.000000 5.473807 2.686367 5.373322 6.835373 5.721358 2.207442 3.492542 4.168051 2.786236 4.700323 4.979516 1.097433 3.934425 2.150217 3.438210 5.646091 6.050875 0.000000 6.719212 5.931590 7.501865 7.168567 7.475520 3.467829 2.181782 4.869496 4.654770 2.719088 4.107668 3.933549 1.095889 3.447470 2.166735 2.484630 4.837740 5.030189 0.000000 7.516757 5.037741 7.605878 8.690163 7.855599 3.450591 3.950342 5.885603 4.679557 5.384344 6.211030 2.163012 3.436521 1.094762 2.189779 5.996446 7.292424 2.469949 4.345384 0.000000 8.018075 6.281090 8.470836 8.837524 8.570880 3.941176 3.456085 6.160404 5.379848 4.663689 5.896221 3.436953 2.164645 2.188222 1.094815 4.818651 6.838397 4.329565 2.500507 2.512341 0.000000 3.909539 0.987544 3.762318 5.447762 3.906710 2.632518 4.049464 3.214212 2.006310 4.765514 4.453267 2.634079 5.042219 3.991380 5.024585 5.848283 5.369964 2.062707 6.072286 4.492921 6.045472 0.000000 2.308517 2.109748 1.006440 3.571663 2.905756 4.222790 5.238805 2.948127 2.894545 5.232102 4.261149 4.912103 6.560270 6.279188 6.998022 6.247088 4.710405 4.621166 7.390305 6.960936 8.077898 2.914778 0.000000 C10H8O4S 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 0 216.1695999999999 AuxInfo=1/0/N:15,14,13,12,10,11,7,6,8,9,2,3,4,5,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:23SOOO1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s1;s1;;s6;s1;s2s6s8;s7;s8s10;s6;s7;s12;s13s14;s10;s11;s12;s13;s14;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2724768 0.3295285 0.2809297 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= 6105 NPrTT= 31214 LenC2= 5543 LenP2D= 18556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.67D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -1083.13675618520 -1082.69941326061 0.437342924596 -1083.15154101672 -0.452127756110 -1082.02704674763 1.124494269081 -1083.55160854226 -1.524561794622 -1083.53908345633 0.012525085930 -1083.52440534826 0.014678108062 -1083.72621561826 -0.201810269991 -1083.72757348211 -0.001357863857 -1083.72815043829 -0.000576956174 -1083.72822765544 -0.000077217149 -1083.72824018354 -0.000012528103 -1083.72824125719 -0.000001073656 -1083.72824170211 -0.000000444914 -1083.72824145539 0.000000246717 -1083.72824178703 -0.000000331634 -1083.72824182182 -0.000000034797 -1083.72824189466 -0.000000072834 -1083.72824189801 -0.000000003348 -1083.72824189869 -0.000000000683 -1083.72824189874 -0.000000000051 -1083.72824189875 -0.000000000014 -1083.72824190 22 1.079499174165e+03 -4.704565107564e+03 1.462755916287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.34D-15 1.39D-09 XBig12= 5.85D+02 1.48D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 2.02D+02 2.13D+00. 69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 9.08D-01 1.51D-01. 69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 8.80D-04 4.25D-03. 61 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 3.55D-07 4.37D-05. 13 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 3.71D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 4.75D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.045 9.058 153.439 -0.357 -2.346 75.458 437.496 34.546 392.758 -1.127 -18.170 177.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1131.300S 2017-04-17T03:15:15.000+02:00 -88.32092 -18.84461 -18.79508 -18.78029 -18.77865 -10.02041 -9.97449 -9.96265 -9.95699 -9.94966 -9.94806 -9.94384 -9.94134 -9.94058 -9.93975 -7.91091 -5.93046 -5.92948 -5.92832 -1.02308 -1.00073 -0.91455 -0.89707 -0.83577 -0.79189 -0.74007 -0.72372 -0.69662 -0.65130 -0.61296 -0.58797 -0.57946 -0.54118 -0.50519 -0.49944 -0.47295 -0.46027 -0.44505 -0.42922 -0.42701 -0.41734 -0.41132 -0.40088 -0.38006 -0.37743 -0.35589 -0.35331 -0.33949 -0.33588 -0.32124 -0.27991 -0.27416 -0.27261 -0.26250 -0.26007 -0.24962 -0.24518 -0.22480 -0.11559 -0.10705 -0.08574 -0.05371 -0.03837 -0.01990 -0.00707 0.00753 0.04006 0.07617 0.08191 0.09627 0.10028 0.10304 0.10579 0.12604 0.13767 0.15835 0.16593 0.19319 0.19700 0.20906 0.21795 0.23025 0.23355 0.24771 0.26908 0.27544 0.30384 0.30676 0.31794 0.32323 0.33314 0.33554 0.33762 0.34900 0.35996 0.36264 0.37378 0.37459 0.37897 0.38767 0.39390 0.39904 0.41281 0.42290 0.43972 0.45914 0.47075 0.47940 0.51099 0.51292 0.53372 0.54660 0.55841 0.56635 0.59706 0.60155 0.60341 0.61616 0.64384 0.65105 0.65153 0.68021 0.70148 0.73133 0.74829 0.75434 0.76892 0.78117 0.79000 0.80999 0.82294 0.85331 0.86749 0.89027 0.91710 0.93286 0.95471 0.96739 0.97157 0.99553 1.01590 1.06626 1.09221 1.11618 1.14221 1.14810 1.18094 1.20003 1.26885 1.31265 1.37826 1.41645 1.42934 1.62513 1.69021 5.03176 5.05287 5.08488 7.32296 22.21046 22.43635 22.53299 22.53988 22.56596 22.63478 22.64769 22.69471 22.72897 22.75549 41.36962 41.41816 41.46218 41.47568 191.55626 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 S O O O O C C C C C C C C C C H H H H H H H H 1.016540 -0.475111 -0.545983 -0.503029 -0.497915 0.295029 0.441989 -0.326069 0.279008 -0.447515 -0.257956 -0.365185 -0.409744 -0.249120 -0.230225 0.255702 0.293488 0.206306 0.251297 0.240093 0.239948 0.388747 0.399703 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O C C C C C C C C C C 1.016540 -0.086364 -0.146280 -0.503029 -0.497915 0.295029 0.441989 -0.326069 0.279008 -0.191813 0.035532 -0.158879 -0.158447 -0.009026 0.009723 0.00000 -3.68279066e+00 -6.95087393e-01 4.11825537e-02 2.24044781e+02 9.05843482e+00 1.53438786e+02 -3.57369394e-01 -2.34617372e+00 7.54582859e+01 -9.7993 -0.0018 0.0008 0.0027 1.9856 8.8407 56.9550 62.4158 118.3415 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 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 56.8947 62.4093 118.3405 134.9048 164.3230 206.0191 220.0993 225.6748 243.3406 276.2623 293.1038 314.1667 345.3826 386.7493 420.5349 426.1846 465.6995 491.0995 508.3318 554.8313 564.5762 582.4316 591.7416 664.0161 706.2795 752.7696 794.9085 804.5351 823.7282 847.8770 862.3479 883.8479 957.6220 963.5822 978.6478 999.7593 1025.3108 1045.4534 1097.8823 1138.3678 1149.8875 1155.1754 1183.4087 1233.6781 1250.9069 1271.5402 1348.5553 1410.2248 1423.8090 1434.1760 1449.6214 1513.6413 1581.7572 1600.8044 1635.7603 3111.5318 3135.1583 3147.9130 3151.5420 3169.1570 3170.6251 3404.3782 3606.6227 7.1288 8.4982 3.9837 3.9218 6.1874 3.8470 2.8093 7.0777 2.1150 7.5443 5.2555 7.1715 5.2236 1.7660 3.3421 3.6996 5.5787 5.3249 4.1434 9.6798 3.1531 8.8492 7.4076 4.3339 6.0688 1.3054 2.8821 6.5491 1.3419 12.1334 4.9644 1.7834 1.3531 8.1322 1.3669 1.3689 3.2837 2.7903 2.0062 1.2854 1.6076 1.2654 1.0921 1.7206 1.8002 1.7408 3.2763 2.9479 4.5876 2.5615 3.0011 3.9362 6.6817 6.7720 6.8714 1.0882 1.0878 1.0885 1.0937 1.0975 1.1000 1.0653 1.0661 0.0136 0.0195 0.0329 0.0421 0.0984 0.0962 0.0802 0.2124 0.0738 0.3392 0.2660 0.4170 0.3671 0.1556 0.3482 0.3959 0.7128 0.7567 0.6308 1.7556 0.5922 1.7687 1.5282 1.1259 1.7836 0.4358 1.0730 2.4976 0.5365 5.1392 2.1751 0.8208 0.7311 4.4487 0.7714 0.8062 2.0339 1.7969 1.4247 0.9814 1.2524 0.9949 0.9011 1.5429 1.6596 1.6583 3.5106 3.4541 5.4795 3.1042 3.7157 5.3135 9.8496 10.2246 10.8327 6.2075 6.2995 6.3552 6.4003 6.4947 6.5153 7.2744 8.1704 2.1603 0.5421 12.8195 6.6680 2.8081 11.2157 29.5626 8.6597 50.4214 4.5831 4.3973 17.7977 17.1084 36.4602 48.4248 153.1552 3.9423 23.8426 3.0308 63.0447 15.5451 20.5465 63.3761 18.2457 29.0341 43.4133 11.7664 13.3318 58.8014 105.6151 4.1672 17.9679 1.3169 72.6546 1.4672 0.8585 11.0120 2.7518 110.5260 116.3474 29.8407 5.2546 0.4705 14.8713 66.1823 10.7936 74.6636 0.7136 5.0229 7.1495 0.6227 16.0025 1.0085 19.1682 11.2559 9.3531 0.2469 3.5473 20.3540 3.2232 26.8670 44.9822 44.7462 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.02 -0.01 0.03 0.02 0.01 0.01 0.09 0.21 -0.15 0.01 0.06 0.31 -0.12 -0.26 -0.07 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 -0.09 0.00 0.00 0.22 0.00 0.00 0.08 0.00 -0.01 -0.33 0.01 -0.01 -0.22 0.00 -0.01 0.29 0.01 0.00 -0.19 0.00 0.00 0.36 0.00 0.01 0.10 0.04 0.01 0.06 0.26 0.07 -0.22 -0.01 0.01 0.03 0.00 0.00 -0.30 0.20 -0.13 0.19 0.07 -0.04 0.03 -0.25 0.15 0.17 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.19 0.00 0.00 -0.22 0.00 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 0.19 0.00 0.00 0.13 0.00 0.00 0.28 -0.01 0.00 0.01 -0.01 0.01 -0.13 0.00 0.00 -0.19 0.00 0.00 0.30 0.00 0.00 0.18 0.00 -0.01 0.45 0.05 0.00 -0.22 0.00 -0.02 0.09 0.02 0.02 0.02 -0.05 -0.10 -0.10 0.16 0.03 0.03 -0.16 0.11 -0.01 0.17 0.08 0.01 -0.04 -0.04 0.00 0.01 -0.03 -0.03 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