Gaussian 09 GINC-KIMIK2077 CBGUSER 000275705 EM64L-G09RevD.01 20-Mar-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 176.21499999999992 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,5,4,3,2,1/E:(1,2,3)(4,5,6)/CRV:9.1,11.3/rA:29S3SO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29959.inp" -scrdir="/scratch/" chk=000275705.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 000275705 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 32 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 2.1294 1.4805 1.8628 1.8761 1.5212 1.5265 1.518 1.5171 1.5229 1.5171 1.0965 1.0993 1.1002 1.1008 1.0962 1.0982 1.099 1.0972 1.1004 1.0965 1.0973 1.1043 1.098 1.0984 1.0981 1.1054 1.0973 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 3 1 1 1 1 6 6 7 2 2 2 9 9 10 4 4 4 12 12 13 4 4 4 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 4 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 108.1547 100.4612 107.6436 108.0487 106.4297 103.6812 110.1985 111.7309 112.7714 111.5084 108.0796 102.27 108.0019 112.6116 112.489 112.6745 113.0482 110.527 112.5994 106.6086 107.6122 106.0242 111.886 112.9467 110.8582 107.6132 106.4923 106.6878 112.4179 111.4145 111.735 106.7162 107.2601 106.9747 112.7111 111.1685 111.7581 107.1751 107.2794 106.4079 112.4821 112.3906 110.6758 107.2425 106.8675 106.8505 111.5874 111.1113 112.7495 106.4221 107.4259 107.2161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 4 2 2 2 3 3 3 1 1 1 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 6 7 8 6 7 8 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10.8381 123.4763 60.8805 178.854 -61.6984 173.9107 -68.1158 51.3318 57.1111 176.1174 -64.8382 52.5682 171.9739 -69.6584 -59.9505 59.4553 177.8229 173.5111 -67.0831 51.2845 60.6499 -60.9639 179.365 174.8793 53.2655 -66.4056 -57.8974 -179.5111 60.8178 67.5705 -172.6933 -53.0928 -51.1987 68.5376 -171.862 -177.8559 -58.1196 61.4808 52.5727 172.9275 -68.3409 -59.6457 60.709 179.4406 171.7168 -67.9285 50.8032 60.4059 -60.7556 179.8664 176.167 55.0055 -64.3725 -55.2922 -176.4537 64.1683 66.7774 -174.6233 -54.2299 -52.412 66.1873 -173.4192 178.9835 -62.4173 57.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 28724 LenC2= 5783 LenP2D= 18353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.36D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00377 0.00427 0.00473 0.00500 0.00538 0.00578 0.00728 0.02476 0.03069 0.04070 0.05366 0.05434 0.05461 0.05509 0.05645 0.05669 0.05753 0.05785 0.05815 0.05846 0.05876 0.05914 0.05933 0.06210 0.06613 0.06925 0.08687 0.10689 0.13248 0.14913 0.15562 0.15684 0.15951 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16010 0.16023 0.16086 0.16114 0.16167 0.16249 0.16467 0.16723 0.17043 0.19131 0.20242 0.22037 0.25625 0.29105 0.29927 0.30139 0.30364 0.30658 0.31990 0.33187 0.33295 0.33603 0.33638 0.33700 0.33783 0.33840 0.33879 0.33893 0.33904 0.33929 0.33982 0.33988 0.34077 0.34097 0.34120 0.34280 0.34748 0.38242 0.67135 RFO step: Lambda=-2.11098685D-07. 1 2 3 0.00171841 0.00000171 0.00000000 0.00000152 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 4.65343 3.13460 3.83799 3.67990 2.89701 2.91109 2.88879 2.91506 2.92515 2.91578 2.08968 2.09279 2.08645 2.08675 2.08892 2.09194 2.08539 2.09219 2.09002 2.08591 2.09425 2.08573 2.08769 2.08719 2.09368 2.08492 2.09509 2.08683 1.92137 1.70399 1.78606 1.76777 1.85767 1.78660 1.85489 1.97722 2.00339 1.96229 1.91837 1.79141 1.90736 1.93987 1.95431 1.94555 1.95474 1.90122 1.94637 1.87612 1.90202 1.88059 1.93737 1.95671 1.90090 1.89858 1.88642 1.88178 1.94352 1.91218 1.92027 1.89917 1.89866 1.88908 1.93992 1.90477 1.94033 1.89076 1.90577 1.88069 1.94867 1.94792 1.89416 1.89791 1.88391 1.88930 1.93461 1.90757 1.93464 1.89026 1.90412 1.89160 0.42637 2.27936 1.00270 3.08172 -1.14030 2.96761 -1.23655 0.82461 0.94044 3.00560 -1.21080 1.00114 3.07409 -1.13572 -0.94869 1.12427 -3.08555 3.04780 -1.16244 0.91094 1.05147 -1.07583 3.12637 3.04440 0.91710 -1.16388 -0.93185 -3.05914 1.14306 1.22643 -2.95494 -0.88013 -0.82181 1.28001 -2.92837 -3.11569 -1.01388 1.06093 0.94468 3.02893 -1.18217 -1.02640 1.05785 3.12993 3.06813 -1.13081 0.94128 1.04112 -1.08716 3.11547 3.09106 0.96278 -1.11776 -0.99858 -3.12686 1.07578 1.11847 -3.08256 -0.99874 -1.01129 1.07087 -3.12849 3.08637 -1.11466 0.96917 0.00007 0.00018 0.00004 0.00009 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00015 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00051 0.00009 -0.00047 0.00026 0.00018 -0.00003 -0.00006 0.00009 0.00004 -0.00016 0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00004 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00016 0.00023 0.00020 0.00068 0.00002 0.00005 0.00015 -0.00001 -0.00018 0.00001 -0.00015 -0.00025 0.00018 0.00014 0.00000 0.00007 -0.00002 0.00014 -0.00019 -0.00001 0.00002 0.00008 -0.00021 -0.00006 0.00001 0.00006 0.00016 0.00005 -0.00014 -0.00007 0.00013 0.00002 0.00004 0.00002 -0.00009 0.00002 -0.00011 0.00009 0.00001 0.00008 -0.00015 0.00000 0.00001 0.00008 0.00010 -0.00004 0.00004 -0.00015 0.00005 0.00018 -0.00009 -0.00004 -0.00011 0.00024 0.00056 0.00058 0.00067 0.00084 0.00086 0.00095 0.00025 0.00021 0.00024 -0.00030 -0.00024 -0.00017 -0.00037 -0.00032 -0.00024 -0.00020 -0.00014 -0.00007 -0.00020 -0.00009 -0.00012 -0.00015 -0.00003 -0.00007 -0.00041 -0.00030 -0.00033 -0.00138 -0.00148 -0.00142 -0.00140 -0.00151 -0.00145 -0.00122 -0.00133 -0.00127 0.00091 0.00099 0.00103 0.00123 0.00130 0.00135 0.00103 0.00110 0.00115 0.00091 0.00091 0.00095 0.00065 0.00065 0.00070 0.00081 0.00081 0.00085 0.00053 0.00069 0.00058 0.00061 0.00077 0.00066 0.00037 0.00053 0.00042 0.00095 0.00022 0.00068 0.00023 -0.00003 0.00011 0.00009 0.00010 0.00007 0.00007 0.00001 0.00001 0.00006 0.00003 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00005 -0.00006 -0.00017 -0.00036 -0.00010 -0.00007 0.00005 -0.00016 0.00020 -0.00020 0.00015 -0.00020 -0.00009 0.00035 0.00007 -0.00011 -0.00001 -0.00005 -0.00020 -0.00007 0.00012 0.00017 0.00003 0.00006 0.00001 -0.00010 0.00001 0.00005 -0.00003 -0.00022 -0.00003 0.00011 0.00006 0.00016 -0.00007 -0.00008 -0.00013 -0.00015 0.00017 0.00012 0.00007 -0.00009 -0.00004 -0.00013 0.00014 0.00012 0.00001 -0.00017 0.00002 0.00004 0.00000 0.00017 -0.00006 -0.00028 -0.00075 -0.00002 0.00020 0.00033 -0.00022 0.00001 0.00013 0.00075 0.00069 0.00078 0.00106 0.00105 0.00092 0.00094 0.00093 0.00080 0.00071 0.00070 0.00057 0.00017 0.00010 0.00020 0.00021 0.00014 0.00024 0.00026 0.00020 0.00029 -0.00032 -0.00041 -0.00045 -0.00002 -0.00011 -0.00014 -0.00028 -0.00036 -0.00040 0.00116 0.00124 0.00116 0.00135 0.00143 0.00135 0.00139 0.00147 0.00139 0.00122 0.00114 0.00124 0.00097 0.00088 0.00098 0.00087 0.00079 0.00088 0.00126 0.00117 0.00113 0.00135 0.00126 0.00121 0.00135 0.00126 0.00121 0.00044 0.00030 0.00021 0.00049 0.00014 0.00007 0.00002 0.00018 0.00010 -0.00008 0.00004 -0.00004 0.00006 0.00000 0.00002 -0.00002 0.00002 0.00005 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 -0.00003 0.00001 0.00007 0.00010 0.00006 -0.00016 0.00058 -0.00005 0.00011 0.00000 0.00019 -0.00037 0.00016 -0.00036 -0.00034 0.00053 0.00021 -0.00011 0.00006 -0.00007 -0.00006 -0.00026 0.00010 0.00019 0.00011 -0.00015 -0.00005 -0.00009 0.00007 0.00022 0.00002 -0.00036 -0.00010 0.00024 0.00008 0.00019 -0.00005 -0.00016 -0.00011 -0.00026 0.00026 0.00013 0.00015 -0.00024 -0.00005 -0.00012 0.00022 0.00022 -0.00003 -0.00012 -0.00013 0.00009 0.00018 0.00008 -0.00010 -0.00039 -0.00051 0.00054 0.00078 0.00100 0.00062 0.00087 0.00109 0.00100 0.00090 0.00103 0.00076 0.00081 0.00075 0.00056 0.00061 0.00056 0.00051 0.00056 0.00050 -0.00003 0.00002 0.00008 0.00006 0.00011 0.00018 -0.00015 -0.00010 -0.00003 -0.00170 -0.00189 -0.00187 -0.00143 -0.00161 -0.00159 -0.00150 -0.00169 -0.00167 0.00207 0.00223 0.00219 0.00258 0.00273 0.00270 0.00242 0.00257 0.00254 0.00213 0.00205 0.00219 0.00162 0.00153 0.00167 0.00168 0.00160 0.00174 0.00179 0.00186 0.00171 0.00195 0.00202 0.00187 0.00172 0.00178 0.00163 4.65388 3.13490 3.83820 3.68039 2.89715 2.91116 2.88881 2.91524 2.92525 2.91569 2.08972 2.09275 2.08651 2.08675 2.08894 2.09192 2.08541 2.09224 2.08999 2.08594 2.09422 2.08572 2.08766 2.08719 2.09373 2.08489 2.09510 2.08690 1.92148 1.70405 1.78590 1.76835 1.85762 1.78671 1.85488 1.97741 2.00302 1.96245 1.91801 1.79107 1.90789 1.94007 1.95421 1.94562 1.95467 1.90116 1.94612 1.87622 1.90221 1.88070 1.93722 1.95666 1.90081 1.89865 1.88664 1.88180 1.94316 1.91208 1.92051 1.89926 1.89885 1.88902 1.93976 1.90466 1.94007 1.89102 1.90590 1.88085 1.94843 1.94787 1.89404 1.89813 1.88413 1.88927 1.93449 1.90744 1.93473 1.89044 1.90420 1.89149 0.42598 2.27884 1.00323 3.08250 -1.13930 2.96823 -1.23568 0.82570 0.94144 3.00649 -1.20978 1.00190 3.07490 -1.13497 -0.94812 1.12488 -3.08499 3.04831 -1.16188 0.91144 1.05144 -1.07581 3.12646 3.04446 0.91721 -1.16371 -0.93200 -3.05924 1.14302 1.22473 -2.95683 -0.88200 -0.82323 1.27839 -2.92996 -3.11719 -1.01557 1.05926 0.94675 3.03116 -1.17998 -1.02383 1.06058 3.13263 3.07054 -1.12823 0.94381 1.04325 -1.08512 3.11766 3.09268 0.96432 -1.11609 -0.99690 -3.12526 1.07751 1.12026 -3.08070 -0.99703 -1.00934 1.07289 -3.12662 3.08809 -1.11287 0.97080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000026 0.006704 0.001718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.658281e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 2.4625 1.6588 2.031 1.9473 1.533 1.5405 1.5287 1.5426 1.5479 1.543 1.1058 1.1075 1.1041 1.1043 1.1054 1.107 1.1035 1.1071 1.106 1.1038 1.1082 1.1037 1.1048 1.1045 1.1079 1.1033 1.1087 1.1043 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 3 1 1 1 1 6 6 7 2 2 2 9 9 10 4 4 4 12 12 13 4 4 4 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 4 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.0866 97.6313 102.3335 101.2857 106.4365 102.3645 106.2772 113.2865 114.786 112.431 109.9144 102.6405 109.2838 111.1461 111.974 111.472 111.9986 108.9319 111.519 107.4936 108.9779 107.7498 111.0031 112.1112 108.9137 108.7807 108.0839 107.8178 111.3557 109.5597 110.0234 108.8146 108.7851 108.2361 111.1491 109.1351 111.1727 108.3324 109.1923 107.7558 111.6506 111.6073 108.5275 108.7423 107.9402 108.2489 110.8452 109.2958 110.8466 108.3038 109.098 108.3806 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 4 2 2 2 3 3 3 1 1 1 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 5 6 7 8 6 7 8 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 24.4291 130.5977 57.4502 176.5696 -65.3344 170.0314 -70.8493 47.2467 53.883 172.2079 -69.3738 57.3612 176.1326 -65.0718 -54.3557 64.4157 -176.7887 174.626 -66.6026 52.1929 60.2448 -61.6403 179.128 174.4313 52.5462 -66.6855 -53.3909 -175.276 65.4923 70.2693 -169.3057 -50.4279 -47.086 73.3389 -167.7832 -178.5159 -58.091 60.7869 54.1261 173.5451 -67.7334 -58.8087 60.6103 179.3319 175.7906 -64.7904 53.9312 59.6516 -62.2898 178.5035 177.1049 55.1634 -64.0432 -57.2145 -179.1559 61.6375 64.0834 -176.6178 -57.2234 -57.9427 61.3561 -179.2495 176.836 -63.8651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.21499999999992 AuxInfo=1/0/N:9,10,11,6,7,8,5,4,3,2,1/E:(1,2,3)(4,5,6)/CRV:9.1,11.3/rA:29S3SO1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.129393 0.000000 1.480483 2.947999 0.000000 1.862835 3.073262 2.708098 0.000000 3.244908 1.876077 3.208250 4.408859 0.000000 2.717946 3.274303 3.966218 1.521210 4.987247 0.000000 2.673074 4.428255 3.126197 1.526455 5.624147 2.522622 0.000000 2.779785 3.358351 3.090235 1.518002 4.258293 2.531006 2.516648 0.000000 3.470975 2.754577 3.161007 5.064295 1.517071 5.755407 6.020688 5.199019 0.000000 4.527903 2.655794 4.704714 5.516655 1.522897 5.790293 6.871914 5.278820 2.529286 0.000000 3.567202 2.753283 3.104228 4.316401 1.517120 5.194446 5.425581 3.707378 2.522675 2.530253 0.000000 2.855946 3.587191 4.238268 2.196011 5.387527 1.096501 2.815031 3.496458 5.936100 6.191070 5.821966 0.000000 3.717161 4.283863 4.838147 2.166832 5.943296 1.099259 2.774287 2.849183 6.792702 6.691676 5.998563 1.760606 0.000000 3.011273 2.778084 4.283427 2.193363 4.526221 1.100203 3.495245 2.760647 5.477672 5.081725 4.851187 1.772792 1.756848 0.000000 2.856394 4.749924 2.749946 2.189640 5.616923 3.487926 1.100794 2.778745 5.869355 6.988544 5.240724 3.808474 3.808061 4.354595 0.000000 2.873100 4.751724 3.506885 2.199187 6.070960 2.764970 1.096184 3.488086 6.285022 7.310488 6.098854 2.611523 3.074560 3.805240 1.773026 0.000000 3.688421 5.242766 4.127463 2.174834 6.475251 2.836023 1.098212 2.784822 7.004319 7.650564 6.154324 3.243837 2.643236 3.830069 1.761874 1.760418 0.000000 3.064516 2.874638 3.486617 2.187381 3.707466 2.755709 3.488064 1.099022 4.889342 4.490311 3.209589 3.759893 3.157918 2.528008 3.808192 4.356021 3.789636 0.000000 3.768949 4.361833 4.083195 2.173549 5.295847 2.872156 2.769411 1.097174 6.287234 6.221826 4.650819 3.892709 2.756839 3.187136 3.106092 3.790256 2.586217 1.762186 0.000000 2.924579 3.688018 2.671358 2.180004 4.141890 3.488923 2.802057 1.100416 4.938312 5.318234 3.306107 4.343199 3.874592 3.755124 2.613283 3.812543 3.175838 1.770999 1.766260 0.000000 3.696477 2.893926 3.711349 5.399934 2.188238 5.870703 6.354490 5.775601 1.096526 2.818284 3.485439 5.869287 6.952178 5.562416 6.324116 6.452346 7.371940 5.461043 6.866601 5.667617 0.000000 4.501819 3.751982 3.981379 6.045924 2.169741 6.799862 6.967871 6.030100 1.097278 2.803572 2.855190 7.022243 7.815987 6.493470 6.717141 7.275990 7.937146 5.682444 7.096353 5.649645 1.765497 0.000000 2.995544 3.029149 2.355765 4.666527 2.182460 5.564409 5.389589 4.901438 1.104336 3.495996 2.735580 5.713404 6.585611 5.499563 5.100244 5.622783 6.410627 4.827084 5.984535 4.512689 1.772370 1.762997 0.000000 4.825487 2.834681 5.138606 5.458088 2.191708 5.589410 6.906195 5.044681 3.493811 1.097979 2.785741 6.115557 6.371565 4.758948 7.118281 7.431092 7.560715 4.105702 5.866273 5.214650 3.816188 3.828912 4.350483 0.000000 4.775928 2.836994 5.161434 5.891798 2.190876 5.963688 7.243551 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5.581710 4.473559 5.319045 6.166679 5.955140 2.560828 4.072380 3.024737 4.340923 3.875675 3.738059 2.615502 3.809772 3.203026 1.774181 1.765288 0.000000 1.5373432 0.5406057 0.5101438 -9.89575 -9.89561 -9.88941 -9.88721 -9.87530 -9.87474 -7.79683 -7.67429 -5.81791 -5.81469 -5.80687 -5.69835 -5.69185 -5.68264 -0.98666 -0.77595 -0.76343 -0.68254 -0.63656 -0.63390 -0.62706 -0.61933 -0.59263 -0.50688 -0.47362 -0.43982 -0.42137 -0.40917 -0.40188 -0.39649 -0.39425 -0.37293 -0.36388 -0.35015 -0.34190 -0.34130 -0.33401 -0.33297 -0.32831 -0.31356 -0.30805 -0.30727 -0.30036 -0.29922 -0.26720 -0.22312 -0.20919 -0.17927 -0.05585 -0.01515 0.02707 0.06627 0.09037 0.09963 0.10590 0.10729 0.11292 0.11636 0.12560 0.13927 0.15418 0.16267 0.16717 0.16924 0.17124 0.17420 0.17955 0.18365 0.19093 0.19497 0.19942 0.20706 0.21484 0.22076 0.23105 0.23345 0.25869 0.26904 0.27731 0.28013 0.29162 0.29695 0.31385 0.31610 0.32074 0.35180 0.36981 0.37267 0.37820 0.38150 0.38397 0.39122 0.40152 0.44875 0.46912 0.48526 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1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74118 1.22712 0.98019 1.00412 1.13383 0.79840 1.79488 1.80027 1.79940 0.21011 0.20911 0.21019 0.66917 0.73786 0.71914 0.45342 0.27881 0.58616 0.74109 1.22727 0.97852 1.00755 1.07008 0.88496 1.79152 1.80084 1.80390 0.21212 0.21117 0.21029 0.60742 0.72147 0.76391 0.45703 0.73812 0.79934 1.13254 0.85916 0.95278 1.05114 1.17855 0.99295 1.21852 0.47919 0.30763 0.49558 1.17439 0.81394 0.71858 0.59258 0.82779 0.89032 0.85730 0.06421 0.07203 0.06949 1.17448 0.81398 0.72587 0.61503 0.78265 0.85379 0.90329 0.08159 0.05631 0.06582 1.17420 0.81430 0.72208 0.69046 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1.4471 22.1373 -7.8130 -487.7121 -487.1283 -213.6550 0.8987 6.1882 -1.4761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.21499999999992 AuxInfo=1/0/N:6,7,8,4,3,1;9,10,11,5,2/E:(1,2,3);(1,2,3)/CRV:5.1;5.1/rA:29SS1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.462490 0.000000 1.658758 3.408962 0.000000 2.030978 3.393677 2.883672 0.000000 3.425316 1.947321 3.508110 4.732298 0.000000 2.870021 3.471483 4.174755 1.533029 5.224851 0.000000 2.799616 4.772612 3.265338 1.540482 5.949912 2.567194 0.000000 2.863938 3.589609 3.077015 1.528680 4.553463 2.579143 2.550897 0.000000 3.540658 2.866701 3.441752 5.307647 1.542583 5.913221 6.262550 5.414846 0.000000 4.796050 2.739959 5.047378 5.934673 1.547921 6.150901 7.277088 5.686068 2.549197 0.000000 3.756504 2.856105 3.281313 4.686266 1.542962 5.485466 5.814544 4.063399 2.557641 2.554469 0.000000 3.008575 3.833228 4.494697 2.200685 5.636090 1.105811 2.810148 3.536830 6.098131 6.563309 6.112247 0.000000 3.879434 4.443941 5.021921 2.162936 6.170253 1.107455 2.841836 2.878536 6.952964 7.038165 6.287001 1.784803 0.000000 3.078414 2.814201 4.423066 2.193389 4.662759 1.104101 3.527999 2.807873 5.534239 5.374755 5.042406 1.798877 1.786345 0.000000 2.931022 5.092981 2.802464 2.193602 5.935192 3.521168 1.104262 2.769516 6.120090 7.367762 5.616442 3.807759 3.860178 4.364313 0.000000 2.962004 5.068100 3.679769 2.208379 6.341167 2.800844 1.105406 3.518617 6.465526 7.657711 6.431461 2.589950 3.163088 3.816570 1.796466 0.000000 3.825654 5.560109 4.249282 2.168890 6.810907 2.861667 1.107005 2.833553 7.257619 8.072639 6.570470 3.211025 2.690586 3.869720 1.789904 1.787809 0.000000 3.123011 3.002792 3.478862 2.187075 3.967160 2.768929 3.514526 1.103540 5.075520 4.892866 3.522138 3.786375 3.140886 2.543698 3.802305 4.371026 3.825256 0.000000 3.870436 4.592848 4.050399 2.166993 5.601878 2.941905 2.780543 1.107142 6.514157 6.654518 5.017493 3.943442 2.810561 3.291408 3.064113 3.817957 2.611671 1.797672 0.000000 2.903990 3.899335 2.491946 2.172070 4.414959 3.513805 2.808732 1.105991 5.126920 5.687566 3.667557 4.346243 3.904933 3.768388 2.574103 3.801220 3.230234 1.796405 1.793139 0.000000 3.806622 2.997390 4.086154 5.649026 2.196964 6.027323 6.604902 5.988904 1.103817 2.801935 3.519462 6.040738 7.108569 5.610274 6.589210 6.647167 7.622917 5.637816 7.090599 5.848855 0.000000 4.553500 3.854653 4.179928 6.284794 2.174509 6.965724 7.200138 6.244897 1.108228 2.787379 2.834385 7.191631 7.983481 6.569164 6.953480 7.446735 8.187303 5.880375 7.323459 5.838270 1.793347 0.000000 2.949805 3.125195 2.572791 4.820645 2.197189 5.630155 5.560539 5.023479 1.103720 3.516138 2.777738 5.777968 6.664988 5.456395 5.297311 5.735694 6.595938 4.908612 6.117376 4.613002 1.799339 1.786731 0.000000 5.146349 2.892318 5.480161 5.926719 2.208708 6.020097 7.366987 5.509307 3.519260 1.104756 2.805587 6.557796 6.786906 5.139854 7.539191 7.839813 8.044357 4.574233 6.367552 5.634857 3.809769 3.813417 4.376305 0.000000 5.045164 2.918641 5.546619 6.295317 2.207968 6.316815 7.629103 6.280989 2.782492 1.104495 3.523128 6.568478 7.247865 5.505828 7.813662 7.869397 8.458732 5.515147 7.266077 6.387322 2.580920 3.106921 3.811094 1.795697 0.000000 5.588771 3.757081 5.573912 6.809218 2.171053 7.157941 8.088944 6.452825 2.807954 1.107929 2.794151 7.589496 8.041519 6.422107 8.063683 8.502098 8.903157 5.688854 7.415413 6.307283 3.183275 2.589442 3.808327 1.789421 1.792710 0.000000 3.166676 3.071556 2.340337 4.072128 2.193061 5.118906 5.005610 3.470711 2.803178 3.516388 1.103292 5.736077 5.905179 4.895153 4.672174 5.654109 5.783436 3.218568 4.437742 2.864290 3.801537 3.199411 2.569287 3.810993 4.372986 3.813057 0.000000 4.703906 3.850742 4.002111 5.733187 2.177252 6.587114 6.773289 5.059125 2.808744 2.823521 1.108672 7.195289 7.385281 6.148064 6.464134 7.388578 7.539085 4.552739 5.968581 4.536116 3.833356 2.632993 3.112962 3.183249 3.833349 2.607909 1.792960 0.000000 4.193936 3.006853 3.902486 4.675681 2.193842 5.345143 5.925085 3.803065 3.518491 2.778503 1.104303 6.115905 6.010738 4.799763 5.833308 6.649172 6.534108 3.054769 4.621677 3.568445 4.365504 3.836544 3.799749 2.574273 3.800839 3.116916 1.798333 1.794646 0.000000 1.4243418 0.4844281 0.4502708 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= 158 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 28724 LenC2= 5711 LenP2D= 17917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.25D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1185.68811991333 -1185.30040533177 0.387714581564 -1185.76409984322 -0.463694511449 -1186.15628798237 -0.392188139148 -1186.19712287546 -0.040834893089 -1186.20127630254 -0.004153427084 -1186.20316257934 -0.001886276802 -1186.20335364961 -0.000191070273 -1186.20338412529 -0.000030475671 -1186.20338703870 -0.000002913414 -1186.20356113855 -0.000174099850 -1186.20356142555 -0.000000286998 -1186.20356124708 0.000000178470 -1186.20356147005 -0.000000222971 -1186.20356149558 -0.000000025532 -1186.20356149571 -0.000000000128 -1186.20356149577 -0.000000000060 -1186.20356149575 0.000000000016 -1186.20356150 18 1.183249373411e+03 -4.686065571527e+03 1.373415930560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.53171745e-01 -2.40668925e-01 -7.10377686e-01 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 16 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.061051093 -0.131678518 0.020908694 0.032004096 -0.053486058 -0.051241614 0.039426628 0.158240879 0.053591753 -0.022827610 0.004092068 -0.023972005 -0.001196674 0.005798518 0.002852891 -0.001971524 -0.008488576 -0.008176145 -0.007107991 0.007525573 0.005099348 0.004517708 0.007178219 -0.006669482 0.003539819 0.005799110 0.017216685 0.008031861 -0.006299586 -0.006551663 -0.003522433 0.018906283 -0.000208770 -0.001058195 -0.003196395 0.006431467 -0.004490686 0.002681437 -0.001517140 0.003882887 0.000609261 -0.000824661 0.002610532 0.002459122 0.001092276 -0.000030931 -0.005399510 0.004632330 -0.002508796 -0.000696314 -0.005248861 0.003063282 -0.003410480 -0.000524274 -0.006576135 -0.000116616 -0.001403388 0.000412340 0.002777788 0.003833163 0.001168602 -0.006039668 -0.000929408 0.006629726 0.003774618 -0.001983817 -0.001223352 0.000071814 -0.002165509 -0.003216461 0.000735230 -0.004014548 -0.000320619 -0.003795220 0.003198460 0.003917497 0.005662030 0.001900458 0.000560715 -0.003091910 0.000596615 0.007997191 0.002551511 -0.000145157 -0.000660384 -0.003164610 -0.005777699 0.158240879 0.026372587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1186.26028256221 -1186.26040752212 -0.000124959908 -1186.26040374287 0.000003779253 -1186.26040781522 -0.000004072353 -1186.26040877761 -0.000000962387 -1186.26061746880 -0.000208691195 -1186.26061726542 0.000000203383 -1186.26061635652 0.000000908904 -1186.26061773850 -0.000001381982 -1186.26061790663 -0.000000168126 -1186.26061790825 -0.000000001628 -1186.26061790866 -0.000000000409 -1186.26061790867 -0.000000000007 -1186.26061790865 0.000000000018 -1186.26061791 14 1.181864951771e+03 -4.593034804327e+03 1.328010865175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 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 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 -88.183452 -88.074276 -18.756314 -9.958546 -9.947470 -9.902602 -9.901773 -9.890970 -9.890009 -9.880044 -9.876599 -7.779439 -7.673566 -5.800491 -5.797841 -5.792615 -5.697357 -5.693064 -5.682530 -0.896347 -0.756430 -0.744856 -0.645395 -0.635935 -0.630986 -0.619667 -0.613119 -0.591917 -0.492656 -0.471417 -0.426599 -0.409858 -0.405586 -0.395747 -0.389778 -0.388602 -0.364325 -0.361334 -0.347071 -0.340339 -0.338078 -0.332304 -0.323230 -0.318740 -0.310257 -0.309650 -0.305945 -0.295515 -0.293623 -0.264430 -0.218956 -0.204044 -0.189260 -0.119198 -0.040132 -0.022748 0.015272 0.083740 0.098809 0.104455 0.106450 0.109185 0.116751 0.124653 0.133762 0.147896 0.157218 0.161331 0.163560 0.167604 0.169250 0.172675 0.176996 0.181724 0.187273 0.189861 0.196887 0.209342 0.211115 0.223809 0.230715 0.250359 0.267924 0.273427 0.274278 0.287499 0.293819 0.301481 0.310591 0.316523 0.339654 0.356532 0.360276 0.364484 0.368521 0.373617 0.382525 0.397977 0.443950 0.455665 0.472654 0.484901 0.488059 0.502845 0.504197 0.539848 0.554682 0.579845 0.626219 0.637495 0.666460 0.702709 0.754417 0.773501 0.798898 0.821858 0.880195 0.886851 0.922173 0.943879 0.959818 0.960977 0.973120 0.984426 1.047987 1.061793 1.062110 1.074096 1.092777 1.121371 1.132075 1.142114 1.149428 1.159954 1.173025 1.190957 1.218487 1.240398 1.250917 1.267425 1.268982 1.276858 1.430524 5.082684 5.132855 5.166374 5.174998 5.225276 5.312041 7.338811 7.395235 22.466038 22.485986 22.622519 22.624994 22.633060 22.638795 22.640384 22.651307 41.405607 191.555367 191.625433 121.096656 121.096399 29.120630 15.960697 15.962255 15.956283 15.956329 15.956586 15.956108 15.956474 15.956304 18.399654 18.394913 17.462315 17.467497 17.474856 17.454928 17.461039 17.475321 2.670614 1.483634 1.429230 2.160189 1.568920 1.359956 1.353096 1.350091 2.421058 1.537216 1.601216 1.181562 1.089144 1.055007 1.122041 1.063914 0.988297 1.216934 1.139949 1.203639 1.731283 1.025847 1.079479 1.565301 1.222185 1.403876 1.332880 1.513927 1.265297 1.246450 1.664465 2.182827 2.146213 1.991492 2.644404 2.078708 2.518547 2.241759 1.089907 1.092255 1.061497 1.075712 1.122871 1.113583 1.115374 1.182564 0.876093 0.864211 1.131577 0.915119 0.865851 1.008349 1.078573 1.029199 1.280226 1.286711 1.360606 1.170681 1.252521 1.457917 1.532620 1.482820 1.424209 1.579142 1.343339 1.251175 1.234540 1.226307 1.038000 1.321531 1.223113 1.947638 2.185395 2.168818 1.269362 2.278972 2.408942 1.055868 2.488662 2.072331 2.202702 2.165836 2.202485 2.297594 2.186505 1.930064 2.485554 2.613986 2.589803 2.513661 2.449854 2.566336 2.610837 2.684268 2.883171 2.703613 3.044146 3.131988 3.180792 2.927877 3.153011 3.092260 2.964841 3.129869 3.095366 2.728914 2.745360 2.627192 2.652202 2.615150 2.748875 2.598760 2.672029 2.649387 2.774095 2.888999 2.798133 2.648908 2.654824 2.723392 2.799586 2.772388 2.797114 4.537645 13.853449 13.872868 13.846871 13.871274 13.845233 13.850891 29.666075 29.684863 57.417205 57.416397 57.395488 57.397405 57.390887 57.380398 57.391879 57.372413 105.858181 495.178675 495.163324 1.181864951771D+03 PT2349.400S 2018-03-20T04:32:47.000+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 25 26 27 28 29 S S O C C C C C C C C H H H H H H H H H H H H H H H H H H 0.646638 -0.026601 -0.668050 -0.080651 -0.072814 -0.690949 -0.684333 -0.667004 -0.681450 -0.675565 -0.671401 0.230071 0.228255 0.255210 0.257344 0.229303 0.228533 0.240682 0.224728 0.249434 0.232288 0.210556 0.276579 0.233960 0.238863 0.224614 0.281503 0.210759 0.219499 0.00000 -9.90260 -9.90177 -9.89097 -9.89001 -9.88004 -9.87660 -7.77944 -7.67357 -5.80049 -5.79784 -5.79262 -5.69736 -5.69306 -5.68253 -0.89635 -0.75643 -0.74486 -0.64539 -0.63593 -0.63099 -0.61967 -0.61312 -0.59192 -0.49266 -0.47142 -0.42660 -0.40986 -0.40559 -0.39575 -0.38978 -0.38860 -0.36433 -0.36133 -0.34707 -0.34034 -0.33808 -0.33230 -0.32323 -0.31874 -0.31026 -0.30965 -0.30594 -0.29551 -0.29362 -0.26443 -0.21896 -0.20404 -0.18926 -0.11920 -0.04013 -0.02275 0.01527 0.08374 0.09881 0.10446 0.10645 0.10918 0.11675 0.12465 0.13376 0.14790 0.15722 0.16133 0.16356 0.16760 0.16925 0.17267 0.17700 0.18172 0.18727 0.18986 0.19689 0.20934 0.21111 0.22381 0.23072 0.25036 0.26792 0.27343 0.27428 0.28750 0.29382 0.30148 0.31059 0.31652 0.33965 0.35653 0.36028 0.36448 0.36852 0.37362 0.38252 0.39798 0.44395 0.45566 0.47265 0.48490 0.48806 0.50285 0.50420 0.53985 0.55468 0.57985 0.62622 0.63750 0.66646 0.70271 0.75442 0.77350 0.79890 0.82186 0.88019 0.88685 0.92217 0.94388 0.95982 0.96098 0.97312 0.98443 1.04799 1.06179 1.06211 1.07410 1.09278 1.12137 1.13208 1.14211 1.14943 1.15995 1.17303 1.19096 1.21849 1.24040 1.25092 1.26743 1.26898 1.27686 1.43052 5.08268 5.13285 5.16637 5.17500 5.22528 5.31204 7.33881 7.39523 22.46604 22.48599 22.62252 22.62499 22.63306 22.63880 22.64038 22.65131 41.40561 191.55537 191.62543 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 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 -88.18345 -88.07428 -18.75631 -9.95855 -9.94747 -9.90260 -9.90177 -9.89097 -9.89001 -9.88004 -9.87660 -7.77944 -7.67357 -5.80049 -5.79784 -5.79262 -5.69736 -5.69306 -5.68253 -0.89635 -0.75643 -0.74486 -0.64539 -0.63593 -0.63099 -0.61967 -0.61312 -0.59192 -0.49266 -0.47142 -0.42660 -0.40986 -0.40559 -0.39575 -0.38978 -0.38860 -0.36433 -0.36133 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0.19198 -0.07723 1.11488 0.25350 0.08602 0.26720 0.03033 0.44620 -0.04042 -0.55282 0.57843 0.02055 0.20523 -0.15170 0.01810 -0.18177 -0.46522 -0.04182 -0.15471 0.06784 -0.06623 0.29087 -0.46728 -0.39719 0.04288 -0.71184 0.33769 -0.74127 0.21882 -1.32349 0.64825 -0.55147 0.02430 -0.32121 0.10874 0.64956 0.69674 1.00665 0.77704 -0.22914 -0.06967 -0.46479 0.70980 -0.14551 0.39704 0.93535 -0.77350 -0.42355 0.09426 -0.03030 0.00046 0.03094 0.02011 0.02649 0.00353 0.00562 0.05220 -0.01147 -0.06898 -0.02227 0.00082 0.01389 -0.00762 -0.07130 0.12228 -0.00530 0.00199 0.00980 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74127 1.22699 0.98207 1.00383 1.14357 0.83059 1.79422 1.79480 1.79868 0.21178 0.21022 0.21144 0.63622 0.66222 0.69071 0.54174 0.30762 0.66706 0.74114 1.22721 0.97950 1.00771 1.07827 0.91418 1.79068 1.79964 1.80162 0.21342 0.21211 0.21199 0.57868 0.69500 0.71633 0.51800 0.75332 0.83362 1.13285 0.85900 0.97609 1.03317 1.17147 0.87033 1.20677 0.50386 0.31713 0.51573 1.17461 0.81394 0.72732 0.61743 0.76813 0.88788 0.82169 0.10151 0.05568 0.07918 1.17459 0.81402 0.72207 0.64376 0.76784 0.83346 0.88305 0.10245 0.07559 0.06978 1.17423 0.81431 0.72317 0.69818 0.93045 0.86594 0.91795 0.22051 0.12240 0.20317 1.17425 0.81430 0.72392 0.69372 0.87336 0.93028 0.90611 0.14278 0.21223 0.18927 1.17422 0.81432 0.72263 0.69228 0.92710 0.90375 0.88718 0.19954 0.17269 0.15869 1.17426 0.81430 0.72439 0.68598 0.92210 0.92945 0.85302 0.21330 0.21808 0.11292 1.17428 0.81428 0.72656 0.68773 0.87093 0.91724 0.90978 0.15166 0.20844 0.19398 1.17426 0.81428 0.72422 0.68868 0.93197 0.85343 0.91886 0.22273 0.10865 0.20574 0.50850 0.26823 0.50551 0.27106 0.50664 0.23954 0.50584 0.23734 0.50888 0.26690 0.50610 0.27176 0.50639 0.25174 0.50619 0.28012 0.50260 0.23755 0.50927 0.26470 0.50852 0.28753 0.50696 0.23657 0.50910 0.26109 0.50878 0.25744 0.50673 0.27608 0.50462 0.21938 0.50866 0.29112 0.50970 0.27660 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O C C C C C C C C H H H H H H H H H H H H H H H H H H 0.544962 -0.072417 -0.586396 -0.047374 -0.086609 -0.670314 -0.660209 -0.652402 -0.647799 -0.654886 -0.642824 0.223269 0.223435 0.253822 0.256819 0.224221 0.222142 0.241874 0.213682 0.259855 0.226025 0.203946 0.256472 0.229816 0.233785 0.217184 0.276001 0.200223 0.213699 0.00000 -5.13286177e-01 -3.95761223e-01 -5.65343728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3046 -1.0059 -1.4370 2.1861 -70.4280 -89.0400 -87.9640 3.1627 0.3216 -3.5320 12.0493 -6.5627 -5.4866 3.1627 0.3216 -3.5320 -14.1265 102.6523 -75.1206 -6.8677 29.9628 -21.9150 -4.4967 26.8995 -25.1478 2.5301 -2521.4257 -679.7368 -642.9503 17.0253 52.0483 12.9674 -20.3748 36.3520 -26.9269 -542.6543 -539.6615 -222.9500 -6.6860 12.9890 4.4410 0 -1186.2606179 2.938E-9 3.548E-5 8.9583736,-4.879204,-4.0791696,2.3513836,0.2390763,-2.6259614 C01 [X(C8H18O1S2)] -0.5132862 -0.3957612 -0.5653437 @ -0.000031435 -0.000159864 -0.000001379 -0.000013638 -0.000072821 -0.000014123 0.000015374 0.000184128 0.000041997 -0.000018028 -0.000009581 0.000035751 0.000042798 0.000071183 -0.000039244 -0.000036936 -0.000038841 -0.000037718 -0.000026297 0.000023136 0.000007041 0.000015035 0.000036050 -0.000018066 0.000010790 0.000000204 0.000079857 0.000008648 -0.000057410 -0.000037685 0.000036009 0.000003022 0.000032821 -0.000014934 0.000010275 0.000022110 0.000010657 0.000013610 0.000006188 0.000016266 0.000015827 -0.000006510 0.000012993 0.000008861 -0.000006400 -0.000003147 -0.000002436 -0.000001587 0.000005457 -0.000004978 0.000000056 0.000011138 -0.000030458 0.000017674 -0.000005593 -0.000007050 -0.000009025 -0.000015996 0.000006043 -0.000018868 0.000010078 -0.000013809 -0.000021019 -0.000020024 0.000024453 -0.000018869 -0.000009651 0.000002646 -0.000015579 -0.000017964 0.000016801 0.000007565 -0.000006750 0.000001923 0.000012593 0.000014038 -0.000004937 0.000024235 0.000010500 -0.000008489 0.000010635 0.000007360 -0.000006070 -0.000026389 -0.000006746 -0.000001419 -0.000026060 176.21499999999992 AuxInfo=1/0/N:6,7,8,4,3,1;9,10,11,5,2/E:(1,2,3);(1,2,3)/CRV:5.1;5.1/rA:29SS1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000275705 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H18OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.21499999999992 0 1 AuxInfo=1/0/N:6,7,8,4,3,1;9,10,11,5,2/E:(1,2,3);(1,2,3)/CRV:5.1;5.1/rA:29SS1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30692.inp" -scrdir="/scratch/" chk=000275705-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 000275705 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 32 32 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000093 0.077704 0.031688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.371789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.8983699366 162 360 162 53 53 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.21499999999992 AuxInfo=1/0/N:6,7,8,4,3,1;9,10,11,5,2/E:(1,2,3);(1,2,3)/CRV:5.1;5.1/rA:29SS1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.462490 0.000000 1.658758 3.408962 0.000000 2.030978 3.393677 2.883671 0.000000 3.425316 1.947322 3.508110 4.732297 0.000000 2.870021 3.471483 4.174755 1.533029 5.224851 0.000000 2.799615 4.772612 3.265337 1.540482 5.949912 2.567194 0.000000 2.863938 3.589609 3.077015 1.528680 4.553463 2.579143 2.550896 0.000000 3.540658 2.866701 3.441752 5.307646 1.542582 5.913221 6.262550 5.414846 0.000000 4.796050 2.739959 5.047378 5.934673 1.547921 6.150901 7.277088 5.686069 2.549197 0.000000 3.756504 2.856105 3.281313 4.686266 1.542961 5.485465 5.814543 4.063399 2.557640 2.554469 0.000000 3.008575 3.833228 4.494696 2.200684 5.636090 1.105810 2.810147 3.536829 6.098131 6.563309 6.112246 0.000000 3.879435 4.443941 5.021921 2.162937 6.170253 1.107455 2.841836 2.878537 6.952964 7.038165 6.287001 1.784803 0.000000 3.078414 2.814201 4.423065 2.193389 4.662759 1.104101 3.527999 2.807873 5.534239 5.374756 5.042406 1.798876 1.786344 0.000000 2.931022 5.092982 2.802464 2.193602 5.935192 3.521169 1.104262 2.769515 6.120090 7.367762 5.616441 3.807759 3.860179 4.364313 0.000000 2.962004 5.068101 3.679768 2.208379 6.341168 2.800844 1.105406 3.518617 6.465526 7.657711 6.431460 2.589950 3.163089 3.816570 1.796466 0.000000 3.825654 5.560110 4.249282 2.168890 6.810907 2.861668 1.107006 2.833552 7.257619 8.072640 6.570470 3.211025 2.690586 3.869720 1.789904 1.787809 0.000000 3.123012 3.002793 3.478862 2.187075 3.967161 2.768929 3.514526 1.103540 5.075521 4.892867 3.522138 3.786375 3.140887 2.543698 3.802305 4.371026 3.825257 0.000000 3.870436 4.592849 4.050399 2.166994 5.601879 2.941905 2.780543 1.107142 6.514157 6.654519 5.017493 3.943441 2.810561 3.291408 3.064112 3.817957 2.611671 1.797672 0.000000 2.903990 3.899336 2.491946 2.172070 4.414960 3.513805 2.808732 1.105990 5.126920 5.687567 3.667557 4.346243 3.904934 3.768388 2.574103 3.801219 3.230234 1.796405 1.793139 0.000000 3.806623 2.997390 4.086155 5.649026 2.196965 6.027323 6.604902 5.988904 1.103818 2.801935 3.519461 6.040739 7.108569 5.610274 6.589211 6.647168 7.622918 5.637817 7.090600 5.848856 0.000000 4.553500 3.854653 4.179929 6.284794 2.174509 6.965724 7.200137 6.244897 1.108227 2.787379 2.834385 7.191631 7.983481 6.569164 6.953480 7.446735 8.187303 5.880375 7.323460 5.838271 1.793347 0.000000 2.949804 3.125195 2.572792 4.820644 2.197188 5.630155 5.560538 5.023479 1.103720 3.516137 2.777737 5.777968 6.664988 5.456395 5.297311 5.735694 6.595939 4.908613 6.117377 4.613002 1.799339 1.786731 0.000000 5.146349 2.892318 5.480160 5.926718 2.208709 6.020097 7.366987 5.509307 3.519260 1.104757 2.805587 6.557796 6.786906 5.139854 7.539191 7.839813 8.044358 4.574233 6.367552 5.634857 3.809770 3.813417 4.376305 0.000000 5.045164 2.918640 5.546619 6.295317 2.207968 6.316815 7.629103 6.280990 2.782492 1.104495 3.523128 6.568478 7.247865 5.505828 7.813663 7.869397 8.458732 5.515148 7.266078 6.387323 2.580919 3.106921 3.811094 1.795698 0.000000 5.588771 3.757081 5.573911 6.809218 2.171053 7.157941 8.088943 6.452825 2.807953 1.107929 2.794151 7.589496 8.041519 6.422107 8.063683 8.502098 8.903158 5.688855 7.415413 6.307284 3.183275 2.589441 3.808326 1.789422 1.792711 0.000000 3.166676 3.071556 2.340336 4.072128 2.193061 5.118905 5.005609 3.470711 2.803177 3.516389 1.103292 5.736077 5.905179 4.895153 4.672173 5.654109 5.783436 3.218568 4.437742 2.864290 3.801538 3.199411 2.569287 3.810993 4.372986 3.813057 0.000000 4.703907 3.850743 4.002111 5.733186 2.177252 6.587114 6.773289 5.059125 2.808744 2.823521 1.108673 7.195289 7.385281 6.148064 6.464134 7.388578 7.539086 4.552740 5.968581 4.536117 3.833357 2.632993 3.112963 3.183250 3.833349 2.607909 1.792961 0.000000 4.193937 3.006853 3.902485 4.675681 2.193841 5.345143 5.925085 3.803065 3.518491 2.778503 1.104303 6.115905 6.010738 4.799763 5.833308 6.649172 6.534108 3.054769 4.621678 3.568445 4.365504 3.836543 3.799748 2.574273 3.800839 3.116916 1.798334 1.794646 0.000000 C8H18OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.21499999999992 AuxInfo=1/0/N:6,7,8,4,3,1;9,10,11,5,2/E:(1,2,3);(1,2,3)/CRV:5.1;5.1/rA:29SS1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4243419 0.4844281 0.4502708 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= 28724 LenC2= 5711 LenP2D= 17917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.25D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1185.71978660321 -1185.77308620418 -0.053299600973 -1184.99140985375 0.781676350436 -1185.49416637900 -0.502756525252 -1186.16746015505 -0.673293776053 -1186.21344200933 -0.045981854283 -1186.25608596108 -0.042643951741 -1186.25958134320 -0.003495382126 -1186.26026926593 -0.000687922729 -1186.26032351317 -0.000054247238 -1186.26036358344 -0.000040070276 -1186.26036766553 -0.000004082085 -1186.26055038831 -0.000182722785 -1186.26055054313 -0.000000154818 -1186.26054901873 0.000001524405 -1186.26055074718 -0.000001728455 -1186.26055079775 -0.000000050572 -1186.26055080419 -0.000000006436 -1186.26055080457 -0.000000000382 -1186.26055080462 -0.000000000052 -1186.26055080463 -0.000000000009 -1186.26055080 21 1.181865178035e+03 -4.593035222041e+03 1.328011123265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339997. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.42D-15 1.11D-09 XBig12= 4.88D+02 1.11D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.42D-15 1.11D-09 XBig12= 3.73D+02 4.01D+00. 87 vectors produced by pass 2 Test12= 6.42D-15 1.11D-09 XBig12= 7.49D-01 1.58D-01. 87 vectors produced by pass 3 Test12= 6.42D-15 1.11D-09 XBig12= 1.31D-04 1.24D-03. 38 vectors produced by pass 4 Test12= 6.42D-15 1.11D-09 XBig12= 1.02D-08 1.06D-05. 3 vectors produced by pass 5 Test12= 6.42D-15 1.11D-09 XBig12= 6.15D-13 1.12D-07. 2 vectors produced by pass 6 Test12= 6.42D-15 1.11D-09 XBig12= 1.59D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.51D-15 Solved reduced A of dimension 391 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.930 3.078 127.192 -0.272 -2.263 105.470 333.705 66.684 398.505 -4.475 -27.520 184.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1167.200S 2018-03-20T04:38:37.000+01:00 -88.18344 -88.07426 -18.75631 -9.95854 -9.94747 -9.90260 -9.90177 -9.89097 -9.89002 -9.88004 -9.87660 -7.77943 -7.67356 -5.80048 -5.79783 -5.79261 -5.69735 -5.69306 -5.68252 -0.89634 -0.75643 -0.74485 -0.64539 -0.63594 -0.63099 -0.61966 -0.61311 -0.59192 -0.49266 -0.47141 -0.42660 -0.40986 -0.40559 -0.39575 -0.38977 -0.38860 -0.36433 -0.36134 -0.34707 -0.34034 -0.33808 -0.33231 -0.32323 -0.31874 -0.31026 -0.30965 -0.30594 -0.29551 -0.29362 -0.26443 -0.21895 -0.20403 -0.18926 -0.11920 -0.04013 -0.02274 0.01527 0.08374 0.09881 0.10446 0.10645 0.10919 0.11676 0.12465 0.13376 0.14788 0.15722 0.16133 0.16357 0.16760 0.16924 0.17267 0.17699 0.18173 0.18727 0.18986 0.19688 0.20934 0.21112 0.22381 0.23071 0.25036 0.26792 0.27342 0.27428 0.28750 0.29381 0.30148 0.31059 0.31652 0.33966 0.35654 0.36027 0.36448 0.36852 0.37362 0.38253 0.39797 0.44395 0.45568 0.47264 0.48491 0.48805 0.50284 0.50418 0.53986 0.55470 0.57985 0.62623 0.63750 0.66644 0.70271 0.75441 0.77351 0.79889 0.82190 0.88020 0.88684 0.92220 0.94387 0.95981 0.96099 0.97314 0.98443 1.04798 1.06179 1.06210 1.07410 1.09277 1.12137 1.13207 1.14211 1.14943 1.15994 1.17302 1.19096 1.21847 1.24040 1.25092 1.26743 1.26897 1.27685 1.43052 5.08271 5.13287 5.16636 5.17502 5.22528 5.31204 7.33882 7.39524 22.46604 22.48599 22.62252 22.62499 22.63306 22.63880 22.64038 22.65131 41.40561 191.55538 191.62544 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O C C C C C C C C H H H H H H H H H H H H H H H H H H 0.544993 -0.072266 -0.586418 -0.047238 -0.086796 -0.670424 -0.660235 -0.652466 -0.647679 -0.654990 -0.642879 0.223296 0.223467 0.253813 0.256811 0.224227 0.222137 0.241862 0.213684 0.259853 0.226009 0.203919 0.256449 0.229843 0.233812 0.217218 0.276024 0.200256 0.213717 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S O C C C C C C C C 0.544993 -0.072266 -0.586418 -0.047238 -0.086796 0.030152 0.042940 0.062934 0.038698 0.025883 0.047117 0.00000 -4.86171273e-01 6.99129996e-01 1.22587207e-01 1.88930276e+02 3.07836032e+00 1.27192381e+02 -2.72404430e-01 -2.26304085e+00 1.05469993e+02 -22.6370 -17.3182 -0.0017 -0.0017 -0.0015 9.6955 20.3732 50.1409 69.6893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4352 50.1062 69.5840 109.2030 128.3313 183.9753 190.9263 199.2544 215.1724 215.6238 232.7142 250.1783 269.3826 273.3758 282.4238 291.1471 311.4838 337.4817 342.8217 362.5804 383.3517 395.4272 411.3075 422.3258 449.8123 515.1157 770.6825 788.0853 832.4962 926.5872 929.4234 929.8296 937.1173 956.4714 957.1421 1008.5929 1015.0622 1015.4179 1031.7038 1148.1892 1160.9726 1232.0997 1237.6148 1244.7318 1261.6764 1371.6929 1374.5006 1377.2864 1378.2398 1398.8775 1400.3197 1441.8431 1447.8280 1458.9408 1461.2241 1463.9453 1466.1010 1469.5527 1474.7344 1476.1060 1481.1903 1492.5970 1499.2910 2965.0793 2969.7747 2971.5255 2972.1134 2973.4410 2976.7510 3061.0523 3061.5519 3063.8255 3064.3999 3069.2482 3070.0213 3084.4049 3087.6151 3089.3344 3091.9558 3094.2472 3099.1109 4.4874 2.7736 3.6247 4.7708 5.2599 1.3608 2.0787 3.4262 1.1811 2.0899 1.1609 1.1868 1.2159 2.6913 2.1002 1.1164 3.7103 2.9091 3.2883 3.6343 2.4062 2.6858 3.5515 3.1879 2.9763 3.2800 3.5015 3.3029 17.4265 1.5871 1.5307 1.5469 1.4204 1.2109 1.2053 1.5010 1.4564 1.5103 1.4239 1.8397 1.8575 2.8958 2.9743 2.9704 3.1618 1.1962 1.2087 1.2018 1.2023 1.1948 1.1958 1.0449 1.0463 1.0489 1.0490 1.0489 1.0528 1.0600 1.0504 1.0516 1.0511 1.0529 1.0507 1.0376 1.0365 1.0358 1.0358 1.0372 1.0361 1.0978 1.0968 1.0981 1.0965 1.0979 1.0960 1.1006 1.1009 1.1001 1.0998 1.1019 1.1012 0.0006 0.0041 0.0103 0.0335 0.0510 0.0271 0.0446 0.0801 0.0322 0.0572 0.0370 0.0438 0.0520 0.1185 0.0987 0.0558 0.2121 0.1952 0.2277 0.2815 0.2083 0.2474 0.3540 0.3350 0.3548 0.5128 1.2253 1.2086 7.1158 0.8028 0.7791 0.7880 0.7350 0.6527 0.6506 0.8996 0.8842 0.9175 0.8930 1.4290 1.4751 2.5901 2.6841 2.7115 2.9654 1.3261 1.3455 1.3432 1.3456 1.3776 1.3815 1.2798 1.2923 1.3154 1.3197 1.3245 1.3333 1.3488 1.3460 1.3500 1.3586 1.3820 1.3916 5.3748 5.3859 5.3888 5.3907 5.4029 5.4093 6.0604 6.0569 6.0731 6.0664 6.0938 6.0859 6.1691 6.1838 6.1858 6.1951 6.2160 6.2312 3.6170 0.0570 0.4217 2.9617 1.2095 0.8964 0.4638 7.5520 1.5022 5.8650 1.0040 0.5173 0.0541 1.0338 1.9004 0.1562 1.3069 1.5995 4.6349 7.2674 0.2631 1.3411 7.2228 4.0430 1.1005 12.0051 0.3923 0.2594 44.8386 0.5119 1.2289 0.1835 0.6677 0.1121 0.0265 4.2239 5.2410 0.9365 1.0232 233.9185 35.9996 6.2700 10.2688 7.0543 8.6469 28.2320 10.5611 49.4755 48.6928 26.9874 2.8932 1.2690 2.7447 1.9864 8.0867 3.3670 1.8673 15.5950 9.9981 16.0029 13.2352 30.1582 10.5405 27.8297 15.6821 19.6105 14.9142 80.6882 31.6019 2.7199 17.0727 6.9905 4.5703 44.8073 41.9036 5.5567 16.2417 21.7320 14.4799 17.1718 13.8860 16 16 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.03 0.09 -0.03 0.01 0.16 -0.02 0.02 0.18 -0.05 0.01 -0.06 0.05 -0.01 -0.06 0.01 0.00 -0.12 -0.03 0.01 -0.14 -0.17 0.04 -0.03 -0.03 0.06 -0.16 0.04 0.00 -0.10 0.17 -0.10 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