Gaussian 09 GINC-KIMIK2063 CBGUSER 000238947 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 462.06733999999983 0 1 AuxInfo=1/0/N:11,13,12,14,7,9,8,10,15,16,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24IISSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14518.inp" -scrdir="/scratch/" chk=000238947.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 127 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 126.9004000 31.9720718 31.9720718 12.0000000 12.0000000 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 5 5 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 4 5 6 7 9 8 10 11 17 12 18 13 19 14 20 15 21 16 22 15 23 16 24 2.1153 2.1153 2.0513 1.7544 1.7544 1.3972 1.3975 1.3972 1.3975 1.4004 1.0921 1.4005 1.0921 1.4003 1.0922 1.4003 1.0922 1.3939 1.0917 1.3939 1.0917 1.3939 1.0916 1.394 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 3 4 5 5 5 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 16 16 16 5 6 7 9 9 8 10 10 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 11 13 13 12 14 14 104.7512 104.7492 119.557 119.0027 121.3848 119.5519 119.0075 121.3853 119.3064 120.842 119.8516 119.3058 120.8441 119.8501 119.3147 120.8489 119.8362 119.3148 120.8479 119.8372 119.054 119.8993 121.0466 119.0543 119.8982 121.0475 119.0447 119.906 121.0493 119.0447 119.9068 121.0486 119.0656 119.0392 121.8951 119.0668 119.0382 121.895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 3 3 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 5 5 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 7 9 8 10 11 17 11 17 13 19 13 19 12 18 12 18 14 20 14 20 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 12 80.2757 88.0427 -94.6284 88.0655 -94.6033 177.1047 -2.9414 -0.1587 179.7952 -177.109 2.7289 0.1692 -179.9928 177.1094 -2.936 -0.1565 179.7981 -177.1148 2.7212 0.1657 -179.9983 0.1152 -179.9289 -179.8391 0.1168 0.1155 -179.928 -179.8396 0.1169 -0.136 179.8152 -179.9756 -0.0244 -0.1335 179.8178 -179.9712 -0.0199 179.8281 -0.0881 -0.1272 179.9565 179.8264 -0.0895 -0.1296 179.9545 -179.8177 0.0986 0.2317 -179.852 -179.8173 0.0986 0.232 -179.8522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33739 LenC2= 6435 LenP2D= 20372. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 8.43D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00760 0.00963 0.01704 0.01926 0.01968 0.02080 0.02101 0.02102 0.02104 0.02112 0.02113 0.02115 0.02124 0.02127 0.02132 0.02133 0.02146 0.02156 0.02159 0.02176 0.02189 0.08015 0.13492 0.13841 0.15771 0.15995 0.16000 0.16000 0.16000 0.16001 0.16014 0.16019 0.17158 0.22005 0.22021 0.22985 0.23139 0.23999 0.24662 0.24783 0.25001 0.25006 0.25014 0.25194 0.25582 0.30068 0.34517 0.34559 0.34571 0.34576 0.34622 0.34623 0.34624 0.34667 0.41668 0.41707 0.42167 0.42436 0.45051 0.45561 0.45966 0.46063 0.46370 0.46473 0.46563 0.49351 RFO step: Lambda=-9.11346040D-08. 1 2 3 0.00233651 0.00000238 0.00000000 0.00000125 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 4.06588 4.06620 4.42405 3.45915 3.45760 2.67772 2.67817 2.67777 2.67823 2.66864 2.06810 2.66874 2.06811 2.67190 2.06827 2.67143 2.06846 2.67332 2.06657 2.67304 2.06655 2.67007 2.06652 2.67034 2.06644 1.76855 1.76866 2.10189 2.08814 2.09251 2.10065 2.08902 2.09282 2.09913 2.08998 2.09407 2.09891 2.08998 2.09429 2.09912 2.08994 2.09411 2.09898 2.08994 2.09426 2.08022 2.09554 2.10742 2.08008 2.09532 2.10778 2.07941 2.09437 2.10941 2.07932 2.09466 2.10920 2.08288 2.08433 2.11597 2.08261 2.08432 2.11625 1.40578 1.49764 -1.68273 1.53230 -1.64926 3.10235 -0.03789 -0.00037 -3.14060 -3.09915 0.03762 0.00388 3.14064 3.10079 -0.03964 -0.00076 -3.14118 -3.10020 0.03671 0.00162 3.13852 -0.00161 -3.13877 3.13862 0.00146 0.00093 -3.13736 3.14136 0.00306 -0.00532 3.13519 3.14111 -0.00156 -0.00263 3.13679 -3.13952 -0.00010 -3.13765 0.00011 -0.00052 3.13724 3.14130 -0.00200 -0.00361 3.13627 3.14110 0.00334 0.00061 -3.13716 -3.14046 0.00284 0.00333 -3.13656 0.00000 0.00001 0.00008 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00003 0.00000 0.00004 0.00000 0.00003 0.00000 0.00007 0.00007 -0.00002 0.00005 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00009 0.00009 0.00085 -0.00011 -0.00010 0.00020 0.00012 0.00020 0.00012 -0.00003 0.00005 -0.00005 0.00005 -0.00010 0.00008 -0.00008 0.00007 0.00006 -0.00001 0.00007 0.00000 0.00009 -0.00001 0.00008 0.00000 0.00021 0.00018 0.00002 0.00026 -0.00029 0.00012 0.00019 -0.00031 0.00019 -0.00017 -0.00002 0.00020 -0.00017 -0.00003 0.00017 -0.00014 -0.00003 0.00019 -0.00016 -0.00003 -0.00004 0.00001 0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00005 0.00001 0.00004 -0.00005 0.00011 0.00148 0.00134 -0.00047 -0.00037 -0.00009 -0.00011 0.00004 0.00002 -0.00007 -0.00003 -0.00020 -0.00016 0.00005 -0.00004 -0.00005 -0.00014 -0.00004 -0.00005 0.00007 0.00005 0.00013 0.00008 0.00015 0.00009 0.00001 0.00002 0.00010 0.00011 0.00019 0.00023 0.00015 0.00020 -0.00004 0.00011 -0.00002 0.00012 -0.00004 -0.00014 0.00002 -0.00008 -0.00007 0.00001 -0.00007 0.00001 -0.00012 -0.00002 -0.00016 -0.00006 0.00008 0.00000 -0.00007 -0.00015 -0.00010 -0.00008 0.00013 0.00004 0.00005 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00016 0.00014 -0.00011 0.00009 0.00004 0.00004 -0.00009 0.00005 -0.00003 -0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00131 0.00166 -0.00017 -0.00027 -0.00004 0.00005 -0.00039 -0.00031 0.00002 -0.00035 0.00037 0.00000 -0.00016 0.00003 -0.00006 0.00013 0.00015 0.00014 0.00005 0.00004 0.00013 0.00015 0.00005 0.00006 0.00004 0.00009 -0.00015 -0.00011 -0.00009 -0.00024 0.00028 0.00014 -0.00003 -0.00015 -0.00002 -0.00014 -0.00008 0.00015 -0.00009 0.00013 0.00007 -0.00002 0.00003 -0.00007 0.00006 -0.00017 0.00020 -0.00002 -0.00008 0.00001 0.00004 0.00013 -0.00001 0.00001 0.00099 -0.00007 -0.00005 0.00016 0.00014 0.00017 0.00013 -0.00001 0.00005 -0.00005 0.00005 -0.00009 0.00005 -0.00005 0.00005 0.00005 0.00000 0.00010 0.00000 0.00011 0.00000 0.00007 0.00000 0.00037 0.00032 -0.00009 0.00035 -0.00025 0.00016 0.00010 -0.00026 0.00016 -0.00018 0.00002 0.00016 -0.00015 0.00000 0.00015 -0.00012 -0.00003 0.00017 -0.00015 -0.00003 -0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00007 -0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00014 0.00279 0.00300 -0.00063 -0.00064 -0.00013 -0.00006 -0.00035 -0.00029 -0.00005 -0.00038 0.00017 -0.00017 -0.00011 0.00000 -0.00011 -0.00001 0.00011 0.00009 0.00012 0.00009 0.00026 0.00022 0.00020 0.00016 0.00006 0.00011 -0.00005 0.00000 0.00010 0.00000 0.00043 0.00033 -0.00007 -0.00004 -0.00004 -0.00001 -0.00012 0.00001 -0.00007 0.00005 0.00000 -0.00001 -0.00005 -0.00006 -0.00007 -0.00019 0.00004 -0.00009 0.00000 0.00002 -0.00003 -0.00002 4.06588 4.06621 4.42503 3.45908 3.45756 2.67788 2.67830 2.67793 2.67836 2.66864 2.06814 2.66869 2.06816 2.67181 2.06832 2.67138 2.06851 2.67337 2.06657 2.67314 2.06655 2.67017 2.06652 2.67041 2.06644 1.76892 1.76898 2.10180 2.08849 2.09225 2.10081 2.08912 2.09256 2.09929 2.08980 2.09409 2.09907 2.08983 2.09429 2.09928 2.08982 2.09407 2.09915 2.08979 2.09423 2.08019 2.09552 2.10746 2.08007 2.09531 2.10780 2.07942 2.09438 2.10938 2.07931 2.09468 2.10919 2.08295 2.08431 2.11592 2.08264 2.08434 2.11620 1.40592 1.50043 -1.67973 1.53166 -1.64989 3.10222 -0.03795 -0.00072 -3.14089 -3.09919 0.03724 0.00404 3.14048 3.10068 -0.03964 -0.00087 -3.14119 -3.10008 0.03679 0.00174 3.13861 -0.00134 -3.13855 3.13882 0.00161 0.00099 -3.13726 3.14131 0.00306 -0.00522 3.13519 3.14155 -0.00123 -0.00270 3.13675 -3.13957 -0.00011 -3.13777 0.00012 -0.00060 3.13729 3.14130 -0.00201 -0.00366 3.13621 3.14104 0.00315 0.00064 -3.13724 -3.14045 0.00286 0.00330 -3.13657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000018 0.008159 0.002337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.604916e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 4 5 6 7 9 8 10 11 17 12 18 13 19 14 20 15 21 16 22 15 23 16 24 2.1516 2.1517 2.3411 1.8305 1.8297 1.417 1.4172 1.417 1.4173 1.4122 1.0944 1.4122 1.0944 1.4139 1.0945 1.4137 1.0946 1.4147 1.0936 1.4145 1.0936 1.4129 1.0936 1.4131 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 3 3 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 3 4 5 5 5 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 16 16 16 5 6 7 9 9 8 10 10 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 11 13 13 12 14 14 101.3305 101.3368 120.4297 119.6413 119.8918 120.3582 119.6922 119.91 120.2714 119.7471 119.9814 120.2587 119.7472 119.994 120.271 119.7448 119.9836 120.2628 119.7445 119.9922 119.1877 120.0657 120.7461 119.1797 120.0532 120.7669 119.1415 119.9983 120.8602 119.1362 120.0153 120.8483 119.3401 119.4235 121.236 119.3246 119.4229 121.2524 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 3 3 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 5 5 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 7 9 8 10 11 17 11 17 13 19 13 19 12 18 12 18 14 20 14 20 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 80.5454 85.8086 -96.4133 87.7942 -94.4954 177.7513 -2.1708 -0.0212 -179.9433 -177.568 2.1554 0.2222 179.9456 177.662 -2.2712 -0.0433 -179.9766 -177.6281 2.1031 0.0926 179.8238 -0.0921 -179.8384 179.8298 0.0836 0.0534 -179.7577 179.9865 0.1754 -0.3048 179.6332 179.9725 -0.0895 -0.1508 179.7248 -179.8813 -0.0057 -179.7744 0.0064 -0.0299 179.7509 179.9832 -0.1145 -0.2071 179.6952 179.9721 0.1915 0.0347 -179.7459 -179.9348 0.163 0.1907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462.06733999999983 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.03553 0.95957 0.90397 0.87762 1.05833 0.58582 0.54034 0.83780 0.02147 0.01980 0.03038 1.03553 0.95958 0.91917 0.87764 1.04320 0.60961 0.53749 0.81676 0.02253 0.02033 0.02878 0.74109 1.22727 0.97859 1.00688 1.07373 0.95705 1.79587 1.80197 1.79872 0.21068 0.21032 0.21043 0.67494 0.74618 0.70626 0.47344 0.64039 0.66901 0.74109 1.22727 0.97859 1.00688 1.07373 0.95709 1.79656 1.80271 1.79729 0.21059 0.21004 0.21080 0.68344 0.75784 0.68608 0.49776 0.63845 0.64664 1.17433 0.81400 0.74593 0.57862 0.87657 0.88978 0.86092 0.09004 0.02166 0.18696 1.17433 0.81400 0.74591 0.57863 0.87808 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0.7319 -134.5236 -137.3539 -137.9835 0.4350 6.6348 -0.1964 2.0967 -0.7335 -1.3632 0.4350 6.6348 -0.1964 -4.3806 -94.1622 8.8111 -1.5744 -62.5550 4.1971 1.2463 -37.3292 2.2283 -14.3864 -9599.6648 -2978.3637 -536.0493 79.9475 -18.8693 53.5177 92.0887 -244.7730 99.3859 -1954.5331 -1721.3996 -595.4423 16.0970 -40.8016 12.3035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462.06733999999983 AuxInfo=1/0/N:11,13,12,14,7,9,8,10,15,16,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24IISSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.085207 0.000000 6.797586 7.663421 0.000000 7.665756 6.796536 2.341104 0.000000 4.967966 7.802531 1.830502 3.242745 0.000000 7.805184 4.967683 3.242310 1.829685 3.840320 0.000000 4.430904 8.958650 2.825955 3.924398 1.416991 4.853823 0.000000 8.981993 4.430796 3.947699 2.824249 4.877977 1.417013 6.032051 0.000000 4.431882 7.077795 2.815194 4.045541 1.417224 4.009219 2.453163 4.939612 0.000000 7.054859 4.431867 4.022353 2.815197 3.980126 1.417257 4.887797 2.453436 3.798332 0.000000 3.100541 9.428435 4.143039 5.108644 2.453483 5.803487 1.412186 7.039870 2.835175 5.525582 0.000000 9.451516 3.100347 5.127166 4.141527 5.824307 2.453389 7.037464 1.412234 5.575788 2.835358 7.892489 0.000000 3.100412 7.658552 4.137293 5.206019 2.455175 5.118685 2.836152 6.128911 1.413910 4.589888 2.463879 6.619675 0.000000 7.636247 3.100677 5.186854 4.136750 5.094442 2.454885 6.082589 2.836281 4.592389 1.413659 6.572893 2.464078 5.221962 0.000000 2.151572 8.827100 4.646212 5.638643 2.816400 5.902609 2.438041 7.067941 2.437464 5.384068 1.414661 7.696822 1.412938 6.180782 0.000000 8.829547 2.151742 5.637733 4.644936 5.901870 2.815943 7.044863 2.437855 5.412172 2.437309 7.675004 1.414514 6.206827 1.413084 7.292735 0.000000 5.275928 9.636203 2.955024 3.894053 2.178169 5.178232 1.094389 6.339463 3.443333 5.409863 2.176366 7.482118 3.930528 6.710851 3.432552 7.627765 0.000000 9.672059 5.275930 3.935163 2.952853 5.217615 2.178197 6.355665 1.094398 5.472664 3.443550 7.500157 2.176552 6.767851 3.930667 7.664355 3.432475 6.523416 0.000000 5.277546 6.279591 2.936662 4.107639 2.178433 3.681654 3.443368 4.354136 1.094484 3.536255 3.929646 4.829773 2.178020 4.106036 3.431967 4.707340 4.344952 4.904538 0.000000 6.231837 5.277761 4.068128 2.937352 3.626442 2.178537 4.275170 3.443661 3.507866 1.094580 4.750550 3.929920 4.075158 2.177966 4.650339 3.432010 4.818763 4.345137 3.555680 0.000000 3.169274 10.400994 5.002226 5.844355 3.444134 6.691782 2.176601 7.973201 3.928754 6.407508 1.093581 8.867762 3.455230 7.486498 2.186090 8.639615 2.506949 8.408454 5.023222 5.553290 0.000000 10.436359 3.169241 5.873273 5.000377 6.723840 3.443985 7.982816 2.176501 6.468026 3.928923 8.880144 1.093570 7.544501 3.455522 8.673604 2.186169 8.402003 2.507000 5.641035 5.023481 9.871520 0.000000 3.171891 7.391348 4.992127 5.992939 3.445199 5.614434 3.929699 6.504845 2.177409 4.928475 3.456242 6.776213 1.093554 5.275497 2.185722 6.208759 5.024068 7.223426 2.507630 4.503330 4.361507 7.654197 0.000000 7.348319 3.171913 5.963978 4.992101 5.575707 3.445042 6.444412 3.929787 4.911687 2.177331 6.711924 3.456240 5.254708 1.093512 6.162480 2.185693 7.155044 5.024168 4.512859 2.507830 7.578894 4.361585 5.154176 0.000000 0.2686950 0.0641229 0.0532854 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 192 192 192 192 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33739 LenC2= 6404 LenP2D= 20163. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 9.69D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1280.00133514901 -1280.01504723538 -0.013712086369 -1280.19418131039 -0.179134075015 -1280.19896173763 -0.004780427232 -1280.21439750546 -0.015435767830 -1280.21532992206 -0.000932416605 -1280.21543348081 -0.000103558749 -1280.21544559722 -0.000012116407 -1280.21544733609 -0.000001738874 -1280.21544748983 -0.000000153736 -1280.21544749859 -0.000000008761 -1280.21544749930 -0.000000000717 -1280.21544749931 -0.000000000009 -1280.21544750 13 1.260767014182e+03 -5.278578945140e+03 1.601241393398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739244. IVT= 133834 IEndB= 133834 NGot= 402653184 MDV= 223621281 LenX= 223621281 LenY= 223583204 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.98077871e-03 2.87108917e-01 -2.14138352e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 53 16 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.008492514 0.009017136 0.001435526 -0.008081745 0.009081939 -0.002795656 0.024000153 -0.037360388 -0.068690429 -0.025427398 -0.025668763 0.073420332 0.007137099 0.008444266 0.003325577 -0.006809933 0.008103986 -0.004566721 0.007762312 -0.002422578 0.005900313 -0.008005623 -0.002933261 -0.005558159 -0.002595320 0.007869330 -0.005410784 0.002959592 0.008441519 0.004165282 0.008388274 -0.008516695 0.009372607 -0.008737594 -0.009422797 -0.008007280 -0.006594864 0.010138559 -0.008119080 0.007138597 0.010938133 0.006602330 0.007083772 0.008480698 0.001000400 -0.006649864 0.008550566 -0.002258277 -0.000834381 -0.001705494 -0.000124417 0.000751435 -0.001694073 0.000381042 -0.001223318 -0.001188462 -0.000815402 0.001246640 -0.001094621 0.000992460 0.001282546 0.000191756 0.000562142 -0.001334955 0.000125353 -0.000581837 0.000168085 0.001279244 -0.000477158 -0.000116020 0.001344648 0.000247190 0.073420332 0.014680699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1280.24474361723 -1280.24476683345 -0.000023216213 -1280.24476655749 0.000000275958 -1280.24476697459 -0.000000417102 -1280.24476699639 -0.000000021805 -1280.24476700386 -0.000000007464 -1280.24476700391 -0.000000000050 -1280.24476700393 -0.000000000026 -1280.24476700391 0.000000000026 -1280.24476700 9 1.259594362798e+03 -5.210761238951e+03 1.568178900040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739244. IVT= 133834 IEndB= 133834 NGot= 402653184 MDV= 223621281 LenX= 223621281 LenY= 223583204 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.110668 -88.110666 -9.975643 -9.975626 -9.957235 -9.957146 -9.938482 -9.938447 -9.938423 -9.938393 -9.937247 -9.937159 -9.936904 -9.936901 -7.709782 -7.709767 -5.733960 -5.733940 -5.729378 -5.729369 -5.717635 -5.717620 -0.813809 -0.811673 -0.747189 -0.730381 -0.706835 -0.706390 -0.684123 -0.659452 -0.630840 -0.605614 -0.577793 -0.577088 -0.548006 -0.540068 -0.470578 -0.456219 -0.437341 -0.437269 -0.427433 -0.425688 -0.404231 -0.404022 -0.384974 -0.364987 -0.362016 -0.354408 -0.335533 -0.335447 -0.329585 -0.313720 -0.313408 -0.284799 -0.266182 -0.257186 -0.253683 -0.248417 -0.248325 -0.233070 -0.224461 -0.223574 -0.212588 -0.129565 -0.079996 -0.079545 -0.068845 -0.065472 -0.063432 -0.050220 0.012199 0.013110 0.028345 0.033555 0.038201 0.040345 0.041812 0.046658 0.071215 0.076053 0.102778 0.105079 0.124593 0.130982 0.138403 0.141546 0.146421 0.150542 0.174197 0.189654 0.197478 0.202216 0.203315 0.216491 0.253365 0.263632 0.270803 0.278430 0.280577 0.298124 0.310239 0.313971 0.327156 0.328618 0.331834 0.333072 0.337214 0.352093 0.355502 0.360555 0.365850 0.372317 0.382272 0.390162 0.392213 0.393711 0.397419 0.399309 0.407260 0.423044 0.424156 0.432837 0.446809 0.462599 0.463141 0.463866 0.469504 0.478880 0.490296 0.545073 0.577228 0.588828 0.590095 0.592260 0.597238 0.610031 0.617433 0.627695 0.628163 0.650776 0.688151 0.702723 0.703541 0.743197 0.751250 0.753612 0.780027 0.863545 0.876882 0.882564 0.899460 0.905293 0.923860 0.929813 0.933608 0.936592 0.955059 1.002327 1.032265 1.047049 1.071539 1.073842 1.138740 1.151147 1.191592 1.230568 1.303592 1.305944 1.429777 1.441182 5.111101 5.124700 5.128976 5.152802 5.165198 5.180973 7.361755 7.410470 12.767598 12.832549 22.253275 22.262756 22.487057 22.491174 22.531741 22.540802 22.601608 22.606307 22.644966 22.647208 22.744211 22.746647 191.600389 191.648825 121.096334 121.096351 15.958004 15.958015 15.956210 15.956204 15.954521 15.955897 15.954410 15.956020 15.955049 15.955037 15.955071 15.955331 18.395271 18.395291 17.455167 17.455511 17.461408 17.461456 17.476962 17.476990 1.505934 1.493982 1.755400 1.570605 1.618498 1.623013 1.480660 1.102436 1.218877 1.861005 1.466223 1.471889 1.459745 1.520556 1.186960 1.335751 1.359741 1.363595 1.320518 1.324209 1.180209 1.179262 1.394334 1.111258 1.005827 1.392966 1.349228 1.348107 1.304208 1.521364 1.446309 1.001219 1.075968 1.127377 1.157550 0.581029 0.575919 0.895908 1.308517 1.706008 1.854509 2.170081 1.253543 1.263898 1.372014 1.468906 1.412001 1.757598 2.084737 2.235174 0.293890 0.263504 0.309174 0.318289 0.353878 0.315412 1.598689 1.666356 1.266929 1.174565 1.160599 1.246985 1.286529 1.377538 1.164595 1.238402 1.149972 1.077877 1.039945 1.103360 1.222884 1.406952 1.310283 1.285914 1.294323 1.100394 1.318697 1.332462 1.433187 1.294401 1.360541 1.573788 1.551327 1.733401 1.555229 1.477597 1.591545 1.779140 1.770597 1.547601 1.562071 1.686953 2.091921 2.168181 1.873547 2.755599 2.034853 1.715007 1.912898 2.059728 2.114208 2.379680 2.105610 1.960355 1.828108 1.871867 2.383882 2.046769 2.425143 2.946253 2.665590 2.676212 2.204986 2.436066 2.244989 2.911437 2.732278 2.605429 2.447397 2.385706 2.396170 2.357791 1.152470 1.196358 2.387808 2.285622 2.282356 2.961506 2.890262 2.800556 2.959651 3.077437 2.985004 2.761784 2.893544 3.040566 2.725462 2.841719 2.106197 2.149132 2.465803 2.500253 2.462389 2.464917 2.670246 2.689605 2.928400 2.915554 13.833396 13.886461 13.889902 13.831879 13.831008 13.894837 29.696366 29.678560 2.853326 2.843224 57.395058 57.397829 57.385013 57.384753 57.406677 57.407341 57.387923 57.389119 57.394582 57.394405 57.380777 57.381591 495.163035 495.215851 1.259594362798D+03 PT1644.100S 2018-01-10T23:29:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 I I S S C C C C C C C C C C C C H H H H H H H H 0.129367 0.129385 0.077162 0.077136 -0.238807 -0.238919 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0.29812 0.31024 0.31397 0.32716 0.32862 0.33183 0.33307 0.33721 0.35209 0.35550 0.36056 0.36585 0.37232 0.38227 0.39016 0.39221 0.39371 0.39742 0.39931 0.40726 0.42304 0.42416 0.43284 0.44681 0.46260 0.46314 0.46387 0.46950 0.47888 0.49030 0.54507 0.57723 0.58883 0.59009 0.59226 0.59724 0.61003 0.61743 0.62769 0.62816 0.65078 0.68815 0.70272 0.70354 0.74320 0.75125 0.75361 0.78003 0.86354 0.87688 0.88256 0.89946 0.90529 0.92386 0.92981 0.93361 0.93659 0.95506 1.00233 1.03227 1.04705 1.07154 1.07384 1.13874 1.15115 1.19159 1.23057 1.30359 1.30594 1.42978 1.44118 5.11110 5.12470 5.12898 5.15280 5.16520 5.18097 7.36175 7.41047 12.76760 12.83255 22.25327 22.26276 22.48706 22.49117 22.53174 22.54080 22.60161 22.60631 22.64497 22.64721 22.74421 22.74665 191.60039 191.64883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11067 -88.11067 -9.97564 -9.97563 -9.95724 -9.95715 -9.93848 -9.93845 -9.93842 -9.93839 -9.93725 -9.93716 -9.93690 -9.93690 -7.70978 -7.70977 -5.73396 -5.73394 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.03634 0.95851 0.91006 0.86654 1.05433 0.60839 0.53695 0.83487 0.02164 0.01904 0.02995 1.03634 0.95851 0.92571 0.86798 1.03725 0.63142 0.53678 0.81215 0.02280 0.01959 0.02819 0.74115 1.22718 0.97987 1.00686 1.08522 0.94215 1.79569 1.80068 1.79551 0.21183 0.21096 0.21244 0.65495 0.72271 0.64110 0.56073 0.64832 0.69511 0.74115 1.22718 0.97986 1.00687 1.08512 0.94262 1.79647 1.80145 1.79397 0.21172 0.21073 0.21277 0.66482 0.73436 0.61996 0.58386 0.65072 0.66879 1.17445 0.81406 0.74363 0.62222 0.85103 0.86908 0.84386 0.09966 0.03851 0.18265 1.17445 0.81406 0.74368 0.62154 0.85607 0.87799 0.83029 0.09933 0.02488 0.19660 1.17445 0.81404 0.76136 0.51977 0.85574 0.92790 0.81062 -0.00839 0.17479 0.14987 1.17445 0.81404 0.76138 0.52024 0.85893 0.94312 0.79208 -0.00450 0.17924 0.14286 1.17445 0.81403 0.76162 0.51995 0.88779 0.88465 0.82110 0.16502 -0.07085 0.22359 1.17445 0.81403 0.76170 0.51958 0.89081 0.89758 0.80516 0.17458 -0.08913 0.23029 1.17441 0.81411 0.75913 0.51023 0.89728 0.87969 0.83125 0.16871 -0.08539 0.19828 1.17441 0.81411 0.75914 0.50997 0.90047 0.88890 0.81892 0.17606 -0.10389 0.20944 1.17441 0.81410 0.75866 0.50978 0.85576 0.93188 0.82144 -0.01740 0.15674 0.14900 1.17441 0.81410 0.75868 0.50981 0.85747 0.94586 0.80583 -0.01525 0.15967 0.14405 1.17458 0.81402 0.75082 0.66448 0.82869 0.83619 0.84510 0.13240 0.09109 0.20081 1.17458 0.81402 0.75088 0.66441 0.83682 0.84636 0.82667 0.12986 0.07610 0.21814 0.51165 0.22292 0.51166 0.22283 0.51137 0.21808 0.51131 0.21819 0.51242 0.23163 0.51243 0.23156 0.51250 0.23005 0.51252 0.22997 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 I I S S C C C C C C C C C C C C H H H H H H H H 0.123386 0.123273 0.067541 0.067590 -0.239165 -0.238904 -0.180138 -0.181831 -0.181347 -0.179046 -0.147699 -0.147535 -0.154377 -0.154642 -0.338185 -0.337850 0.265428 0.265512 0.270556 0.270506 0.255951 0.256012 0.257454 0.257512 0.00000 3.88923873e-03 3.49020551e-01 -2.29577679e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0099 0.8871 -0.0584 0.8891 -133.3238 -137.1368 -137.9646 0.5494 6.5772 -0.3518 2.8179 -0.9951 -1.8229 0.5494 6.5772 -0.3518 -6.1982 -93.9009 8.3153 -1.4731 -61.5857 4.2338 1.6125 -39.1422 1.7205 -12.1562 -9750.0211 -3183.2440 -602.4439 78.0597 -39.1729 47.5877 89.5587 -288.7075 95.7480 -2005.1327 -1761.3631 -637.9554 14.6320 -47.6084 9.4075 0 -1280.244767 3.124E-9 2.518E-5 2.0950579,-0.7398001,-1.3552578,0.408478,4.8899566,-0.261541 C01 [X(C12H8I2S2)] 0.0038892 0.3490206 -0.0229578 @ 0.000006739 -0.000006635 -0.000011880 0.000005114 0.000014749 -0.000017622 0.000033066 -0.000050450 -0.000006267 -0.000033761 -0.000009625 0.000055708 -0.000037566 -0.000039356 -0.000049959 0.000016001 -0.000034803 0.000033729 0.000030806 0.000015684 0.000021942 -0.000042983 0.000050987 -0.000022020 0.000038869 0.000054515 0.000035107 -0.000036120 0.000051347 -0.000016561 0.000007426 -0.000020247 0.000013631 -0.000004513 -0.000030075 -0.000010072 -0.000044719 -0.000016220 -0.000033728 0.000034221 0.000013660 0.000013844 0.000038284 -0.000002081 0.000009352 -0.000012497 0.000037288 -0.000014165 -0.000015354 -0.000013533 0.000018194 -0.000003802 -0.000004918 0.000011676 -0.000001038 -0.000015811 -0.000013488 0.000011402 0.000007873 0.000000542 -0.000000637 -0.000010233 0.000003369 -0.000001305 0.000004989 0.000000850 0.000008098 -0.000010327 -0.000007986 0.000004269 0.000013220 -0.000014195 462.06733999999983 AuxInfo=1/0/N:11,13,12,14,7,9,8,10,15,16,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24IISSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000238947 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8I2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 462.06733999999983 0 1 AuxInfo=1/0/N:11,13,12,14,7,9,8,10,15,16,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24IISSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15034.inp" -scrdir="/scratch/" chk=000238947-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 000238947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 127 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 126.9004000 31.9720718 31.9720718 12.0000000 12.0000000 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 5 5 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 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| 0.000163 0.000049 0.097853 0.035011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.381718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1102.7432404507 194 430 194 63 63 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462.06733999999983 AuxInfo=1/0/N:11,13,12,14,7,9,8,10,15,16,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24IISSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.085207 0.000000 6.797586 7.663421 0.000000 7.665756 6.796536 2.341103 0.000000 4.967966 7.802530 1.830502 3.242744 0.000000 7.805183 4.967684 3.242308 1.829685 3.840319 0.000000 4.430904 8.958650 2.825955 3.924398 1.416991 4.853823 0.000000 8.981993 4.430796 3.947698 2.824250 4.877978 1.417013 6.032051 0.000000 4.431882 7.077795 2.815193 4.045541 1.417224 4.009218 2.453163 4.939612 0.000000 7.054859 4.431867 4.022352 2.815197 3.980126 1.417257 4.887797 2.453436 3.798331 0.000000 3.100540 9.428435 4.143039 5.108643 2.453483 5.803486 1.412186 7.039870 2.835175 5.525581 0.000000 9.451515 3.100347 5.127166 4.141527 5.824307 2.453389 7.037464 1.412234 5.575788 2.835358 7.892489 0.000000 3.100411 7.658553 4.137294 5.206020 2.455176 5.118685 2.836153 6.128912 1.413911 4.589888 2.463878 6.619676 0.000000 7.636246 3.100677 5.186853 4.136750 5.094442 2.454886 6.082589 2.836282 4.592388 1.413660 6.572892 2.464078 5.221962 0.000000 2.151571 8.827100 4.646212 5.638643 2.816400 5.902609 2.438041 7.067942 2.437464 5.384068 1.414660 7.696822 1.412938 6.180782 0.000000 8.829547 2.151741 5.637733 4.644937 5.901870 2.815944 7.044864 2.437856 5.412172 2.437309 7.675004 1.414514 6.206828 1.413085 7.292736 0.000000 5.275928 9.636203 2.955024 3.894052 2.178169 5.178231 1.094389 6.339464 3.443333 5.409863 2.176366 7.482118 3.930529 6.710851 3.432552 7.627765 0.000000 9.672058 5.275929 3.935163 2.952853 5.217615 2.178197 6.355665 1.094397 5.472663 3.443550 7.500156 2.176552 6.767851 3.930667 7.664355 3.432475 6.523415 0.000000 5.277545 6.279591 2.936662 4.107638 2.178432 3.681654 3.443368 4.354137 1.094483 3.536254 3.929645 4.829774 2.178020 4.106036 3.431967 4.707341 4.344952 4.904537 0.000000 6.231837 5.277760 4.068127 2.937352 3.626442 2.178537 4.275171 3.443661 3.507866 1.094580 4.750550 3.929920 4.075159 2.177966 4.650339 3.432011 4.818764 4.345136 3.555680 0.000000 3.169273 10.400995 5.002227 5.844355 3.444135 6.691782 2.176602 7.973202 3.928755 6.407509 1.093582 8.867762 3.455230 7.486498 2.186090 8.639615 2.506950 8.408454 5.023222 5.553291 0.000000 10.436358 3.169241 5.873273 5.000378 6.723840 3.443985 7.982816 2.176501 6.468026 3.928923 8.880143 1.093570 7.544501 3.455523 8.673604 2.186169 8.402003 2.507000 5.641036 5.023481 9.871520 0.000000 3.171890 7.391348 4.992126 5.992939 3.445198 5.614433 3.929698 6.504845 2.177409 4.928474 3.456242 6.776213 1.093553 5.275496 2.185722 6.208759 5.024068 7.223425 2.507630 4.503330 4.361507 7.654197 0.000000 7.348319 3.171913 5.963977 4.992102 5.575706 3.445043 6.444412 3.929787 4.911686 2.177331 6.711924 3.456240 5.254709 1.093511 6.162480 2.185693 7.155044 5.024168 4.512859 2.507830 7.578894 4.361585 5.154176 0.000000 C12H8I2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462.06733999999983 AuxInfo=1/0/N:11,13,12,14,7,9,8,10,15,16,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24IISSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.2686950 0.0641229 0.0532854 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 33739 LenC2= 6404 LenP2D= 20163. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 9.69D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1280.04518294170 -1279.93195703050 0.113225911201 -1280.18331053589 -0.251353505392 -1280.21534227314 -0.032031737247 -1280.23949419031 -0.024151917175 -1280.24429533497 -0.004801144658 -1280.24463012169 -0.000334786720 -1280.24472782561 -0.000097703921 -1280.24473530875 -0.000007483137 -1280.24473605473 -0.000000745986 -1280.24473610862 -0.000000053885 -1280.24473611673 -0.000000008107 -1280.24473611691 -0.000000000181 -1280.24473611695 -0.000000000042 -1280.24473611693 0.000000000015 -1280.24473612 15 1.259594646466e+03 -5.210761861842e+03 1.568179238807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739556. IVT= 134146 IEndB= 134146 NGot= 402653184 MDV= 223620969 LenX= 223620969 LenY= 223582892 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652746 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182612928. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.10D-14 1.33D-09 XBig12= 8.78D+02 1.80D+01. AX will form 75 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.10D-14 1.33D-09 XBig12= 1.49D+02 2.43D+00. 72 vectors produced by pass 2 Test12= 1.10D-14 1.33D-09 XBig12= 1.81D+00 2.44D-01. 72 vectors produced by pass 3 Test12= 1.10D-14 1.33D-09 XBig12= 2.72D-03 5.80D-03. 63 vectors produced by pass 4 Test12= 1.10D-14 1.33D-09 XBig12= 7.70D-07 9.77D-05. 15 vectors produced by pass 5 Test12= 1.10D-14 1.33D-09 XBig12= 6.29D-11 8.23D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.33D-09 XBig12= 1.12D-14 8.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.427 -0.616 250.603 -18.020 -0.449 111.149 562.598 -1.564 516.112 -32.391 -1.339 237.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1343.400S 2018-01-10T23:35:12.000+01:00 -88.11066 -88.11066 -9.97564 -9.97563 -9.95723 -9.95714 -9.93848 -9.93845 -9.93842 -9.93839 -9.93724 -9.93715 -9.93690 -9.93690 -7.70977 -7.70976 -5.73395 -5.73393 -5.72937 -5.72936 -5.71763 -5.71761 -0.81380 -0.81167 -0.74719 -0.73038 -0.70683 -0.70639 -0.68412 -0.65945 -0.63084 -0.60561 -0.57779 -0.57709 -0.54800 -0.54007 -0.47057 -0.45621 -0.43734 -0.43727 -0.42743 -0.42569 -0.40423 -0.40402 -0.38497 -0.36498 -0.36201 -0.35441 -0.33553 -0.33545 -0.32958 -0.31372 -0.31341 -0.28480 -0.26618 -0.25719 -0.25368 -0.24842 -0.24833 -0.23307 -0.22446 -0.22357 -0.21258 -0.12956 -0.07999 -0.07954 -0.06884 -0.06547 -0.06343 -0.05022 0.01221 0.01312 0.02834 0.03355 0.03819 0.04031 0.04181 0.04666 0.07121 0.07605 0.10278 0.10508 0.12458 0.13099 0.13841 0.14154 0.14642 0.15054 0.17418 0.18966 0.19747 0.20222 0.20332 0.21649 0.25341 0.26365 0.27082 0.27842 0.28060 0.29814 0.31021 0.31402 0.32713 0.32863 0.33186 0.33310 0.33723 0.35209 0.35550 0.36055 0.36586 0.37231 0.38226 0.39017 0.39222 0.39372 0.39744 0.39930 0.40728 0.42309 0.42414 0.43283 0.44682 0.46260 0.46314 0.46386 0.46949 0.47889 0.49028 0.54508 0.57723 0.58881 0.59010 0.59225 0.59726 0.61003 0.61740 0.62769 0.62817 0.65078 0.68817 0.70270 0.70353 0.74322 0.75126 0.75363 0.77999 0.86354 0.87687 0.88259 0.89945 0.90529 0.92386 0.92983 0.93360 0.93659 0.95506 1.00232 1.03226 1.04704 1.07151 1.07383 1.13875 1.15115 1.19163 1.23061 1.30358 1.30595 1.42977 1.44119 5.11111 5.12471 5.12898 5.15280 5.16521 5.18097 7.36176 7.41048 12.76760 12.83255 22.25328 22.26276 22.48706 22.49118 22.53175 22.54081 22.60161 22.60631 22.64497 22.64721 22.74421 22.74665 191.60040 191.64884 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 I I S S C C C C C C C C C C C C H H H H H H H H 0.123388 0.123288 0.067584 0.067605 -0.239184 -0.238979 -0.180131 -0.181850 -0.181308 -0.178969 -0.147717 -0.147524 -0.154343 -0.154606 -0.338184 -0.337933 0.265428 0.265530 0.270517 0.270482 0.255948 0.256004 0.257446 0.257509 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 16 I I S S C C C C C C C C C C C C 0.123388 0.123288 0.067584 0.067605 -0.239184 -0.238979 0.085297 0.083680 0.089209 0.091513 0.108231 0.108480 0.103103 0.102903 -0.338184 -0.337933 0.00000 -3.21532529e-03 -3.49769484e-01 -1.08112322e-03 3.40427432e+02 -6.15703735e-01 2.50603076e+02 -1.80204066e+01 -4.48989691e-01 1.11149310e+02 -5.4143 -3.4548 -0.0016 -0.0006 0.0004 0.7230 6.8947 20.1978 27.3078 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 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