Gaussian 09 GINC-KIMIK2072 CBGUSER 000298608 EM64L-G09RevD.01 18-Apr-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 168.17139999999995 0 1 AuxInfo=1/0/N:10,12,11,5,3,8,9,7,4,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:26SO1CC3CC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s1s8;s5;s7;s9;s3;s3;s5;s5;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5333.inp" -scrdir="/scratch/" chk=000298608.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 000298608 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 32 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 3 4 4 4 5 5 5 7 8 8 9 10 10 10 11 11 11 12 12 12 7 9 6 5 6 13 14 6 7 8 10 15 16 11 9 17 12 18 19 20 21 22 23 24 25 26 1.7536 1.761 1.2169 1.5339 1.5135 1.1093 1.1093 1.4825 1.3722 1.451 1.5249 1.1094 1.1094 1.4639 1.3578 1.0813 1.4691 1.0957 1.0967 1.0957 1.0969 1.1086 1.1087 1.1024 1.1024 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 13 6 6 7 3 3 3 10 10 15 2 2 3 1 1 4 4 4 9 1 1 8 5 5 5 18 18 19 7 7 7 21 21 22 9 9 9 24 24 25 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 6 13 14 13 14 14 7 8 8 10 15 16 15 16 16 3 4 4 4 11 11 9 17 17 8 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 92.8666 111.8777 109.9812 109.9798 109.536 109.5294 105.7516 122.7711 124.0046 113.2243 111.8114 109.5015 109.5031 110.3665 110.3673 105.0706 121.8667 121.1708 116.9625 109.9729 120.2021 129.8251 114.0993 121.6467 124.2539 109.8369 119.2636 130.8995 111.8105 110.9151 111.813 107.2635 107.534 107.262 114.6931 110.8181 110.8172 107.9416 107.9461 104.0264 111.9773 111.977 111.9615 107.1276 106.7242 106.7244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 7 7 8 8 6 6 8 8 6 6 7 7 3 3 3 15 15 15 16 16 16 1 1 1 4 4 4 4 4 17 17 1 1 1 8 8 8 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 4 11 8 12 10 15 16 10 15 16 10 15 16 2 4 2 4 2 4 2 3 2 3 1 11 1 11 9 17 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 1 12 1 12 24 25 26 24 25 26 0.0051 -179.9857 -0.0023 179.998 179.9892 57.3461 -57.3656 -58.0436 179.3133 64.6016 58.0314 -64.6116 -179.3234 -0.0407 179.9557 -122.2629 57.7335 122.1751 -57.8285 0.0313 -179.9651 -179.978 0.0255 179.9851 -0.0253 -0.0065 179.9831 -179.9865 0.0145 0.005 -179.9941 -60.392 179.9295 60.2514 61.7566 -57.9219 -177.6 177.4568 57.7783 -61.8998 -0.2263 122.2915 -122.7494 179.785 -57.6972 57.2619 -0.0009 179.9987 179.9981 -0.0023 -60.172 60.181 -179.9955 119.8284 -119.8186 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 5041 LenP2D= 16721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.09D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00436 0.00588 0.00754 0.00998 0.01175 0.01243 0.01416 0.01531 0.01597 0.01756 0.02041 0.02172 0.03556 0.03898 0.04831 0.05307 0.05527 0.05535 0.07299 0.07351 0.07552 0.07691 0.08282 0.09698 0.12164 0.12981 0.14142 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16045 0.16068 0.21162 0.22050 0.22170 0.23956 0.24995 0.25000 0.25000 0.25268 0.26912 0.27727 0.29168 0.29651 0.30319 0.31333 0.32641 0.32665 0.32675 0.32693 0.32745 0.32903 0.33338 0.33418 0.33492 0.33939 0.34062 0.34114 0.34158 0.34328 0.35836 0.36008 0.36734 0.37881 0.49141 0.52373 0.83828 RFO step: Lambda=-1.96347678D-06. 1 2 3 0.00198264 0.00000157 0.00000000 0.00000082 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.40699 3.43773 2.40214 2.90990 2.90345 2.09860 2.09862 2.81217 2.65308 2.75147 2.91691 2.08949 2.08950 2.83733 2.60760 2.06454 2.84018 2.09185 2.08871 2.09184 2.08578 2.08763 2.08754 2.09038 2.09039 2.08610 1.59640 1.98484 1.92345 1.92340 1.89183 1.89183 1.84266 2.14114 2.16877 1.97327 1.95576 1.90479 1.90478 1.92550 1.92544 1.84409 2.10723 2.12648 2.04947 1.92864 2.08579 2.26875 2.01060 2.15048 2.12210 1.91587 2.09995 2.26737 1.94198 1.93984 1.94190 1.87928 1.87861 1.87929 1.95108 1.92885 1.92876 1.90424 1.90452 1.84309 1.95432 1.95432 1.91496 1.87494 1.88113 1.88113 -0.00005 -3.14150 0.00000 -3.14157 -3.14093 1.00428 -1.00304 -1.01270 3.13252 1.12519 1.01405 -1.12391 -3.13124 -0.00032 3.14132 -2.14598 0.99567 2.14527 -0.99627 0.00148 -3.14017 -3.14024 0.00129 3.14156 -0.00020 0.00009 3.14152 -3.14156 0.00008 -0.00009 3.14155 -1.04759 3.14137 1.04718 1.07857 -1.01566 -3.10984 3.10950 1.01527 -1.07892 -0.00340 2.12119 -2.12829 3.13837 -1.02023 1.01348 0.00005 -3.14157 3.14159 -0.00002 -1.05355 1.05366 -3.14154 2.08807 -2.08791 0.00008 -0.00013 0.00010 0.00013 -0.00009 -0.00010 0.00003 0.00003 -0.00030 -0.00049 0.00011 -0.00006 0.00001 0.00001 -0.00002 -0.00016 -0.00004 -0.00013 -0.00006 -0.00006 -0.00006 -0.00018 0.00007 0.00007 -0.00004 -0.00004 -0.00002 0.00000 0.00000 -0.00005 -0.00005 0.00007 0.00007 -0.00003 -0.00011 0.00012 -0.00001 -0.00005 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00041 0.00040 0.00009 -0.00007 -0.00001 0.00006 -0.00006 0.00000 -0.00014 -0.00010 0.00024 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00010 0.00001 0.00001 -0.00003 -0.00004 -0.00006 0.00000 0.00000 0.00010 -0.00001 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 -0.00005 -0.00004 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00019 0.00016 -0.00004 -0.00009 0.00000 0.00000 -0.00019 -0.00003 -0.00009 0.00005 -0.00002 -0.00002 0.00004 -0.00010 0.00000 -0.00001 -0.00004 -0.00003 -0.00004 -0.00001 -0.00005 -0.00005 -0.00004 -0.00004 -0.00002 -0.00003 0.00004 0.00003 0.00003 -0.00004 -0.00004 -0.00003 0.00008 -0.00009 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00014 0.00004 0.00009 -0.00001 -0.00012 0.00013 0.00011 0.00007 -0.00018 -0.00007 0.00004 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00007 -0.00012 -0.00012 0.00011 0.00011 0.00011 -0.00006 -0.00006 -0.00010 0.00007 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00057 0.00027 -0.00031 -0.00029 0.00010 0.00009 -0.00094 -0.00096 0.00025 -0.00014 0.00003 0.00002 0.00002 -0.00029 -0.00010 -0.00032 -0.00019 -0.00018 -0.00019 -0.00053 0.00020 0.00021 -0.00013 -0.00013 -0.00008 0.00002 0.00027 -0.00058 -0.00058 0.00081 0.00081 -0.00077 -0.00035 0.00049 -0.00014 -0.00018 0.00024 0.00024 -0.00003 -0.00002 -0.00024 -0.00004 -0.00163 0.00167 0.00028 -0.00034 0.00006 0.00034 -0.00032 -0.00002 -0.00050 -0.00044 0.00094 0.00002 -0.00025 0.00000 0.00001 0.00023 0.00001 0.00072 -0.00004 -0.00004 -0.00003 -0.00006 -0.00063 0.00002 0.00001 0.00057 -0.00002 -0.00031 -0.00031 0.00016 0.00011 -0.00016 -0.00012 0.00020 0.00020 0.00022 0.00101 0.00100 0.00103 -0.00061 -0.00062 -0.00059 0.00047 -0.00033 0.00043 -0.00036 0.00050 -0.00030 -0.00053 0.00027 -0.00047 0.00033 -0.00007 -0.00002 -0.00012 -0.00007 -0.00006 0.00001 0.00000 0.00007 -0.00001 0.00014 0.00029 0.00015 0.00030 0.00045 -0.00018 -0.00003 0.00013 0.00011 0.00054 -0.00028 0.00006 0.00049 -0.00033 0.00012 0.00008 0.00005 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00024 0.00076 0.00043 -0.00034 -0.00038 0.00010 0.00009 -0.00113 -0.00099 0.00017 -0.00009 0.00001 0.00001 0.00006 -0.00039 -0.00010 -0.00032 -0.00023 -0.00021 -0.00023 -0.00054 0.00015 0.00016 -0.00018 -0.00018 -0.00010 -0.00001 0.00031 -0.00055 -0.00055 0.00077 0.00077 -0.00079 -0.00027 0.00041 -0.00013 -0.00020 0.00025 0.00024 -0.00004 -0.00003 -0.00021 -0.00017 -0.00159 0.00176 0.00027 -0.00045 0.00019 0.00045 -0.00025 -0.00020 -0.00057 -0.00039 0.00096 -0.00001 -0.00023 -0.00003 0.00002 0.00023 0.00003 0.00065 -0.00016 -0.00016 0.00008 0.00005 -0.00052 -0.00005 -0.00005 0.00047 0.00006 -0.00023 -0.00023 0.00015 0.00011 -0.00016 -0.00012 0.00022 0.00023 0.00021 0.00102 0.00104 0.00102 -0.00059 -0.00058 -0.00060 0.00047 -0.00032 0.00040 -0.00039 0.00054 -0.00025 -0.00052 0.00028 -0.00047 0.00033 -0.00007 -0.00002 -0.00012 -0.00007 -0.00006 0.00001 0.00000 0.00007 0.00001 0.00015 0.00029 0.00016 0.00030 0.00044 -0.00014 0.00000 0.00014 0.00012 0.00056 -0.00028 0.00006 0.00050 -0.00033 0.00012 0.00008 0.00005 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 3.40675 3.43849 2.40256 2.90956 2.90306 2.09871 2.09871 2.81104 2.65209 2.75163 2.91682 2.08950 2.08950 2.83739 2.60721 2.06444 2.83986 2.09162 2.08850 2.09161 2.08524 2.08778 2.08770 2.09020 2.09021 2.08601 1.59639 1.98515 1.92290 1.92285 1.89260 1.89261 1.84186 2.14087 2.16918 1.97314 1.95556 1.90504 1.90502 1.92546 1.92541 1.84388 2.10706 2.12490 2.05123 1.92891 2.08534 2.26894 2.01105 2.15023 2.12191 1.91530 2.09955 2.26833 1.94197 1.93961 1.94187 1.87930 1.87884 1.87931 1.95173 1.92869 1.92860 1.90432 1.90457 1.84256 1.95428 1.95427 1.91543 1.87500 1.88090 1.88091 0.00010 -3.14139 -0.00015 3.14149 -3.14071 1.00452 -1.00283 -1.01168 3.13355 1.12621 1.01346 -1.12450 -3.13184 0.00014 3.14100 -2.14558 0.99528 2.14581 -0.99652 0.00096 -3.13989 -3.14071 0.00163 3.14149 -0.00021 -0.00003 3.14145 3.14157 0.00010 -0.00009 -3.14157 -1.04757 3.14152 1.04747 1.07874 -1.01536 -3.10941 3.10936 1.01526 -1.07878 -0.00328 2.12174 -2.12857 3.13843 -1.01973 1.01315 0.00017 -3.14148 -3.14154 -0.00001 -1.05357 1.05364 -3.14156 2.08808 -2.08789 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000487 0.000090 0.007924 0.001983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.972802e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 3 4 4 4 5 5 5 7 8 8 9 10 10 10 11 11 11 12 12 12 7 9 6 5 6 13 14 6 7 8 10 15 16 11 9 17 12 18 19 20 21 22 23 24 25 26 1.8029 1.8192 1.2712 1.5399 1.5364 1.1105 1.1105 1.4881 1.4039 1.456 1.5436 1.1057 1.1057 1.5015 1.3799 1.0925 1.503 1.107 1.1053 1.107 1.1037 1.1047 1.1047 1.1062 1.1062 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 7 5 5 5 6 6 13 6 6 7 3 3 3 10 10 15 2 2 3 1 1 4 4 4 9 1 1 8 5 5 5 18 18 19 7 7 7 21 21 22 9 9 9 24 24 25 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 6 13 14 13 14 14 7 8 8 10 15 16 15 16 16 3 4 4 4 11 11 9 17 17 8 12 12 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 91.4669 113.723 110.2055 110.2029 108.3941 108.3941 105.5764 122.6785 124.2615 113.06 112.0565 109.1366 109.1357 110.323 110.3199 105.6583 120.7355 121.8386 117.4259 110.503 119.5072 129.9898 115.1987 123.2137 121.5876 109.7713 120.318 129.9107 111.2674 111.1446 111.2624 107.6749 107.6364 107.6751 111.7887 110.5147 110.5097 109.1047 109.1208 105.6012 111.9745 111.9743 109.7189 107.4263 107.7808 107.7808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 9 9 7 7 6 6 6 13 13 13 14 14 14 5 5 13 13 14 14 7 7 8 8 6 6 8 8 6 6 7 7 3 3 3 15 15 15 16 16 16 1 1 1 4 4 4 4 4 17 17 1 1 1 8 8 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 4 11 8 12 10 15 16 10 15 16 10 15 16 2 4 2 4 2 4 2 3 2 3 1 11 1 11 9 17 9 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 1 12 1 12 24 25 26 24 25 -0.003 -179.9948 0.0002 180.0013 -179.9621 57.5412 -57.47 -58.0234 179.48 64.4687 58.1011 -64.3956 -179.4068 -0.0185 179.9846 -122.9554 57.0477 122.915 -57.0819 0.0849 -179.9183 -179.9228 0.074 179.9981 -0.0112 0.005 179.9957 180.0019 0.0047 -0.0051 -180.0023 -60.0222 179.9871 59.9993 61.7977 -58.1931 -178.1809 178.1612 58.1705 -61.8173 -0.1949 121.5351 -121.942 179.8152 -58.4548 58.0681 0.0026 -179.9986 -180.0001 -0.0014 -60.3639 60.3704 -179.9968 119.6375 -119.6282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 168.17139999999995 AuxInfo=1/0/N:10,12,11,5,3,8,9,7,4,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:26SO1CC3CC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s1s8;s5;s7;s9;s3;s3;s5;s5;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.573442 0.000000 5.082143 2.390834 0.000000 2.569393 2.355022 2.554010 0.000000 6.459712 2.755217 1.533881 3.890485 0.000000 4.008986 1.216899 1.513465 1.482490 2.524570 0.000000 1.753599 2.857298 3.839290 1.372170 5.030796 2.506556 0.000000 2.562730 3.685749 2.983774 1.451008 4.508051 2.590223 2.357654 0.000000 1.761020 4.711857 4.334404 2.357526 5.850667 3.758666 2.546602 1.357790 0.000000 7.610395 4.270075 2.533040 5.085323 1.524911 3.879787 6.340066 5.375409 6.729298 0.000000 2.793041 2.849816 4.617994 2.568855 5.493342 3.114595 1.463944 3.787612 3.973847 6.946923 0.000000 2.790844 6.147911 5.483831 3.796011 7.017633 5.133726 3.973418 2.571759 1.469112 7.703629 5.355866 0.000000 5.146058 3.114406 1.109283 2.810705 2.178566 2.154972 4.119923 2.888322 4.197346 2.770711 5.047563 5.202886 0.000000 5.147161 3.113889 1.109296 2.811295 2.178559 2.154897 4.120636 2.889227 4.198485 2.770600 5.047954 5.204111 1.768938 0.000000 6.673282 2.673794 2.172480 4.157262 1.109388 2.751931 5.153478 4.941544 6.237305 2.175687 5.429943 7.466791 3.094194 2.541432 0.000000 6.672539 2.674563 2.172493 4.156962 1.109378 2.752105 5.153036 4.941068 6.236602 2.175690 5.429741 7.465979 2.541396 3.094200 1.761096 0.000000 3.616348 4.070430 2.669666 2.218341 4.177600 2.864098 3.362972 1.081295 2.159987 4.767635 4.739083 2.936295 2.389852 2.390532 4.736584 4.736254 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1.108661 5.971836 4.922711 5.226701 5.284213 4.985277 5.073745 7.238869 7.367794 7.022485 1.783757 1.747548 0.000000 3.060103 6.719504 6.175705 4.397058 7.696697 5.760285 4.410475 3.289174 2.141440 8.401558 5.704190 1.102398 6.036431 5.771980 8.027129 8.218540 3.696056 8.172399 9.473455 8.359359 5.847644 6.221755 6.468577 0.000000 3.060168 6.719489 6.175279 4.397020 7.696030 5.760139 4.410518 3.289123 2.141436 8.400789 5.704348 1.102397 5.770289 6.037298 8.218732 8.025553 3.695985 8.361437 9.472349 8.169049 5.846690 6.466814 6.225142 1.773798 0.000000 3.749895 6.455251 5.373933 4.179823 6.880600 5.333724 4.664991 2.770114 2.140686 7.357252 6.108459 1.101671 4.986453 4.987549 7.408850 7.408127 2.705051 7.142096 8.452569 7.139300 6.502485 6.654887 6.656096 1.768595 1.768596 0.000000 1.4200532 0.4441512 0.3419197 -9.90606 -9.90557 -9.90453 -9.89565 -9.89370 -9.88526 -9.87570 -7.71847 -5.74006 -5.73488 -5.73022 -0.96859 -0.82930 -0.72397 -0.72014 -0.69010 -0.66179 -0.63638 -0.60456 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4.984127 6.309523 2.188734 5.541974 7.538205 2.542474 3.095127 1.762147 0.000000 3.684463 4.170491 2.732174 2.248602 4.240992 2.909423 3.412958 1.092508 2.162626 4.824737 4.828376 2.924881 2.433687 2.432137 4.795956 4.796911 0.000000 7.819751 4.825407 2.827873 5.312298 2.201698 4.265120 6.640051 5.411344 6.746720 1.106959 7.393676 7.589728 3.159373 2.612471 2.559887 3.114798 4.715126 0.000000 8.703071 4.948427 3.520646 6.073468 2.198890 4.766258 7.298458 6.469717 7.847944 1.105296 7.788510 8.841094 3.813375 3.813887 2.534312 2.534124 5.916707 1.786056 0.000000 7.818613 4.824829 2.827617 5.311573 2.201634 4.264524 6.638762 5.411208 6.746320 1.106956 7.391963 7.589659 2.611570 3.159981 3.114783 2.559894 4.715758 1.786957 1.786057 0.000000 2.851538 4.005037 5.758997 3.511049 6.703906 4.244461 2.168614 4.528119 4.415732 8.162131 1.103748 5.704318 6.117689 6.120040 6.635870 6.632903 5.576781 8.463201 8.891275 8.460621 0.000000 3.597237 2.681609 4.671898 2.975213 5.396918 3.179704 2.153451 4.277079 4.642882 6.888825 1.104727 6.083477 5.303533 5.002073 5.124045 5.416755 5.163245 7.153265 7.529847 7.368539 1.799124 0.000000 3.599870 2.676068 4.666454 2.972960 5.390472 3.174823 2.153349 4.276107 4.643799 6.882114 1.104677 6.084973 4.996354 5.299318 5.411946 5.115888 5.161610 7.363394 7.522774 7.145361 1.799264 1.759871 0.000000 3.156515 6.848413 6.241630 4.466922 7.768628 5.827376 4.507617 3.331486 2.174110 8.449913 5.844853 1.106182 6.076460 5.810911 8.105863 8.297605 3.686954 8.192370 9.534854 8.384421 5.947226 6.347378 6.591937 0.000000 3.156563 6.848771 6.241031 4.466911 7.768065 5.827333 4.507614 3.331440 2.174109 8.448778 5.844895 1.106184 5.810275 6.075486 8.297121 8.105711 3.686883 8.383264 9.533764 8.190807 5.946269 6.590516 6.350006 1.783310 0.000000 3.822929 6.511290 5.366720 4.183738 6.870634 5.328620 4.706178 2.760817 2.144091 7.326536 6.190490 1.103917 4.960670 4.959807 7.401077 7.401869 2.634642 7.088787 8.431303 7.089260 6.549989 6.721136 6.721879 1.785520 1.785522 0.000000 1.3493970 0.4325283 0.3309351 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 5023 LenP2D= 16602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.21D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -861.643312718007 -861.184050117749 0.459262600258 -861.666732731781 -0.482682614032 -861.890661812602 -0.223929080822 -861.987591541989 -0.096929729387 -862.022109116693 -0.034517574703 -862.029288185775 -0.007179069083 -862.030147213631 -0.000859027856 -862.030210076892 -0.000062863261 -862.030218682878 -0.000008605986 -862.030219429352 -0.000000746474 -862.030042355844 0.000177073508 -862.030042483524 -0.000000127680 -862.030042421858 0.000000061665 -862.030042542682 -0.000000120824 -862.030042548071 -0.000000005389 -862.030042548318 -0.000000000246 -862.030042548348 -0.000000000030 -862.030042548342 0.000000000006 -862.030042548 19 8.593498795126e+02 -3.574925636092e+03 1.078922814832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.07760714e-01 -1.02239627e+00 2.22091139e-03 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 16 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032889077 0.015414921 -0.000022542 -0.028077457 0.072769398 -0.000183414 -0.009260470 -0.005610190 0.000019922 -0.017639680 -0.018525027 0.000020139 -0.000296971 0.006043452 -0.000022887 0.031163201 -0.060384103 0.000141613 0.006194047 0.004450570 0.000023700 -0.020363558 0.004471702 -0.000011520 0.001747226 -0.007140715 0.000009673 -0.005387650 -0.000211263 0.000008251 -0.011015502 0.025576599 -0.000026741 0.011297930 -0.017556057 0.000035354 0.000756709 -0.000072142 0.000155921 0.000758579 -0.000073464 -0.000157216 0.000944146 -0.001368126 0.001359195 0.000948175 -0.001370778 -0.001343215 -0.001463385 -0.007627870 0.000016013 0.001487031 -0.003970395 -0.005864166 -0.005841290 0.001444535 0.000001822 0.001506034 -0.003948342 0.005873044 0.005412422 -0.001073419 0.000007212 0.001014475 -0.000459499 0.001000072 0.001058034 -0.000499214 -0.001043350 0.002455012 -0.000131799 -0.001967691 0.002454479 -0.000124248 0.001971281 -0.002740613 -0.000024522 -0.000000472 0.072769398 0.013816623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -862.041049972647 -862.041065831370 -0.000015858723 -862.041061624124 0.000004207246 -862.041083275422 -0.000021651297 -862.040966732089 0.000116543333 -862.040966326242 0.000000405847 -862.040966947769 -0.000000621527 -862.040966954082 -0.000000006313 -862.040966971097 -0.000000017015 -862.040966971905 -0.000000000808 -862.040966971942 -0.000000000037 -862.040966971991 -0.000000000049 -862.040966971972 0.000000000020 -862.040966972 13 8.585654034798e+02 -3.547102209012e+03 1.065497131041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.119033 -18.742725 -9.982530 -9.950894 -9.944112 -9.917026 -9.912765 -9.912029 -9.900506 -9.898461 -9.887341 -9.880702 -7.720974 -5.742715 -5.738010 -5.732827 -0.936816 -0.812614 -0.717634 -0.714247 -0.687404 -0.657751 -0.633718 -0.603504 -0.547622 -0.508170 -0.492548 -0.459902 -0.435025 -0.417925 -0.395253 -0.390846 -0.379565 -0.376042 -0.373966 -0.367518 -0.356072 -0.352042 -0.330125 -0.323722 -0.318143 -0.311638 -0.301120 -0.300622 -0.289732 -0.281346 -0.231247 -0.202745 -0.192774 -0.081375 -0.036007 -0.011106 0.045918 0.053338 0.083487 0.092968 0.097407 0.108582 0.122079 0.124470 0.145355 0.151529 0.153536 0.163295 0.170862 0.172888 0.180612 0.181030 0.186647 0.199387 0.202110 0.211414 0.226984 0.227014 0.240898 0.245572 0.250713 0.256111 0.265181 0.279360 0.280253 0.294299 0.303086 0.315860 0.321391 0.329812 0.330653 0.356810 0.368122 0.379544 0.386488 0.391986 0.397936 0.407641 0.427861 0.430058 0.460992 0.463509 0.487430 0.503867 0.514920 0.517422 0.529228 0.544684 0.561358 0.586604 0.605947 0.644019 0.649974 0.672512 0.747921 0.788179 0.798544 0.812048 0.867242 0.875905 0.903125 0.917181 0.933255 0.961297 0.976029 1.017862 1.042844 1.045190 1.053332 1.074198 1.075107 1.089290 1.098943 1.107920 1.131035 1.141105 1.169667 1.176020 1.258433 1.272200 1.323997 1.341054 1.448110 1.695075 5.090434 5.116448 5.252545 7.465588 22.338232 22.481878 22.550616 22.592037 22.611824 22.635909 22.658505 22.677481 22.704498 22.752619 41.561380 191.732510 121.095766 29.117072 15.955935 15.955214 15.955588 15.953517 15.953875 15.956425 15.955730 15.955970 15.958444 15.957698 18.391533 17.453470 17.459801 17.469384 2.607801 1.691158 1.519960 1.472524 1.752756 1.581164 1.580320 1.558699 1.520238 1.497145 1.547998 1.478622 1.318292 0.889792 1.293863 0.948908 1.314472 0.964786 1.440321 1.358185 1.060740 1.392631 1.650863 1.468371 1.182368 1.699455 1.586912 1.554492 1.348853 1.085790 1.685059 1.333473 2.351268 1.878647 1.668008 1.885576 2.254866 1.651740 1.077620 1.168910 1.111436 1.091922 1.107010 1.199580 0.906620 1.025487 1.050396 1.051201 1.147045 1.399075 0.884505 1.255378 1.046472 1.308982 1.532606 1.218622 1.376060 1.344049 1.465001 1.401357 1.739947 1.273523 1.636917 1.498655 1.302520 1.216357 1.421313 1.299376 1.462321 1.944682 1.525678 1.366759 1.907149 2.213901 1.356967 2.116513 2.221969 2.660439 2.020548 1.602312 1.382261 2.434201 2.314860 2.860801 1.592094 3.082548 2.509683 2.414106 2.287316 2.575649 2.448493 2.374983 2.429940 2.464786 2.187085 2.293631 2.602680 2.437273 3.020331 3.022596 2.891401 3.113177 2.925985 3.088169 2.987233 2.973470 2.830665 2.495698 2.533330 2.698578 2.534692 2.689478 2.738296 2.572347 2.626753 3.082290 2.911082 2.877852 2.739255 2.636399 2.678766 2.758667 2.811895 5.189167 13.840550 13.891760 13.871100 29.812891 57.411989 57.412314 57.415810 57.408937 57.390896 57.394416 57.388483 57.376054 57.399903 57.385501 105.843936 495.320029 8.585654034798D+02 PT547S 2018-04-18T23:28:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O C C C C C C C C C C H H H H H H H H H H H H H H 0.249345 -0.196377 -0.490657 0.338129 -0.363855 0.101442 -0.247378 -0.347676 -0.081303 -0.702600 -0.741721 -0.778468 0.229861 0.229837 0.217301 0.217240 0.268172 0.208382 0.225685 0.208348 0.221025 0.255146 0.255448 0.241576 0.241579 0.241519 0.00000 -9.91703 -9.91277 -9.91203 -9.90051 -9.89846 -9.88734 -9.88070 -7.72097 -5.74271 -5.73801 -5.73283 -0.93682 -0.81261 -0.71763 -0.71425 -0.68740 -0.65775 -0.63372 -0.60350 -0.54762 -0.50817 -0.49255 -0.45990 -0.43502 -0.41792 -0.39525 -0.39085 -0.37957 -0.37604 -0.37397 -0.36752 -0.35607 -0.35204 -0.33013 -0.32372 -0.31814 -0.31164 -0.30112 -0.30062 -0.28973 -0.28135 -0.23125 -0.20275 -0.19277 -0.08138 -0.03601 -0.01111 0.04592 0.05334 0.08349 0.09297 0.09741 0.10858 0.12208 0.12447 0.14535 0.15153 0.15354 0.16329 0.17086 0.17289 0.18061 0.18103 0.18665 0.19939 0.20211 0.21141 0.22698 0.22701 0.24090 0.24557 0.25071 0.25611 0.26518 0.27936 0.28025 0.29430 0.30309 0.31586 0.32139 0.32981 0.33065 0.35681 0.36812 0.37954 0.38649 0.39199 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74106 1.22731 0.97833 1.00673 1.08738 0.87540 1.79765 1.79180 1.80606 0.21039 0.21128 0.20974 0.69693 0.62160 0.79572 0.51853 0.36027 0.85182 1.13253 0.85916 0.97325 0.87653 1.31876 1.08687 0.96173 0.42282 0.23580 0.36605 1.17427 0.81413 0.72566 0.64453 0.87865 0.88735 0.91265 0.08042 0.15785 0.20004 1.17433 0.81393 0.74913 0.41157 0.89787 0.89271 0.83005 -0.18157 -0.19010 0.22867 1.17428 0.81427 0.72299 0.61405 0.83839 0.88753 0.93364 0.06441 0.09269 0.22174 1.17464 0.81369 0.78777 0.37077 0.91993 0.86851 0.66527 0.06719 0.05063 0.18666 1.17450 0.81383 0.74578 0.68376 0.82166 0.93141 0.77789 0.03231 0.00560 0.26539 1.17434 0.81400 0.74752 0.52043 0.90723 0.92226 0.79988 0.00522 0.18510 0.24901 1.17445 0.81397 0.74669 0.57505 0.90919 0.82247 0.82236 -0.00843 -0.06448 0.29337 1.17426 0.81436 0.72401 0.68759 0.90157 0.88423 0.91398 0.19934 0.17268 0.21934 1.17418 0.81433 0.72595 0.70662 0.94503 0.84874 0.94206 0.18803 0.14253 0.23268 1.17418 0.81435 0.72267 0.72564 0.92046 0.87969 0.93408 0.21802 0.16523 0.20790 0.50816 0.26491 0.50816 0.26495 0.51238 0.26907 0.51237 0.26906 0.51413 0.22675 0.51099 0.28406 0.51123 0.26570 0.51099 0.28405 0.50990 0.27661 0.50175 0.24170 0.50174 0.24152 0.50655 0.25294 0.50655 0.25295 0.50771 0.25495 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 S O C C C C C C C C C C H H H H H H H H H H H H H H 0.211986 -0.233508 -0.475541 0.373424 -0.364006 0.094955 -0.252127 -0.324998 -0.084653 -0.691356 -0.720137 -0.762223 0.226928 0.226882 0.218553 0.218572 0.259119 0.204957 0.223075 0.204960 0.213489 0.256551 0.256746 0.240505 0.240506 0.237340 0.00000 5.82268576e-01 -1.11336153e+00 3.30594455e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4800 -2.8299 0.0084 3.1935 -77.8323 -76.5829 -81.2279 2.1213 -0.0102 0.0017 0.7154 1.9648 -2.6802 2.1213 -0.0102 0.0017 -38.3282 -8.9109 0.0113 11.6509 -19.3300 0.0554 -20.8199 0.4523 0.0354 -0.0837 -3211.1984 -1077.5822 -120.5828 -115.6459 0.3879 -37.7166 1.0871 0.2493 0.9963 -717.2879 -565.8057 -201.2559 0.4053 0.0256 -20.5501 0 -862.040967 4.84E-9 1.591E-4 0.5318921,1.4607727,-1.9926648,1.5771695,-0.0075933,0.0012822 C01 [X(C10H14O1S1)] 0.5822686 -1.1133615 0.0033059 @ -0.000067365 0.000198758 0.000005540 0.000120416 0.000180083 0.000008142 0.000040677 0.000370480 0.000000604 -0.000026106 0.000670273 0.000003716 0.000071737 -0.000115636 0.000002519 0.000145744 -0.000582931 -0.000016098 -0.000319277 -0.000422903 -0.000003125 0.000298334 0.000038164 0.000002418 -0.000195840 -0.000410023 -0.000001860 0.000027200 -0.000078470 0.000000589 0.000401513 -0.000087127 -0.000005061 -0.000020537 0.000225529 -0.000001699 -0.000068196 -0.000097390 -0.000012174 -0.000068349 -0.000094374 0.000015196 -0.000028196 0.000021929 0.000005365 -0.000025649 0.000022176 -0.000006723 -0.000002732 0.000052710 0.000000246 -0.000013877 0.000048139 0.000041787 0.000064556 0.000001333 -0.000000996 -0.000013896 0.000049963 -0.000041216 -0.000190092 -0.000019006 -0.000000028 -0.000073814 0.000044737 -0.000024500 -0.000071642 0.000047207 0.000027740 -0.000030015 -0.000021826 0.000027890 -0.000030337 -0.000021252 -0.000028272 0.000075744 -0.000020544 0.000000002 168.17139999999995 AuxInfo=1/0/N:10,12,11,5,3,8,9,7,4,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:26SO1CC3CC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s1s8;s5;s7;s9;s3;s3;s5;s5;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000298608 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.17139999999995 0 1 AuxInfo=1/0/N:10,12,11,5,3,8,9,7,4,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:26SO1CC3CC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s1s8;s5;s7;s9;s3;s3;s5;s5;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5728.inp" -scrdir="/scratch/" chk=000298608-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 000298608 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 32 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000639 0.000161 0.017238 0.005706 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.654669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.9987085907 156 356 156 49 49 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 26 26 26 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 0 168.17139999999995 AuxInfo=1/0/N:10,12,11,5,3,8,9,7,4,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:26SO1CC3CC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s1s8;s5;s7;s9;s3;s3;s5;s5;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687356 0.000000 5.189484 2.443931 0.000000 2.644741 2.413749 2.584852 0.000000 6.585242 2.823471 1.539853 3.940778 0.000000 4.087851 1.271156 1.536439 1.488136 2.575940 0.000000 1.802901 2.918510 3.899317 1.403950 5.113466 2.538054 0.000000 2.629014 3.752881 3.019776 1.456013 4.552560 2.602719 2.385883 0.000000 1.819171 4.807569 4.394437 2.394758 5.921354 3.800615 2.593793 1.379884 0.000000 7.738260 4.357027 2.557119 5.141513 1.543562 3.942632 6.430829 5.420812 6.793699 0.000000 2.858557 2.907700 4.702483 2.633400 5.603258 3.173986 1.501451 3.852135 4.058351 7.070320 0.000000 2.885940 6.268332 5.545532 3.858513 7.084144 5.193510 4.061247 2.612312 1.502958 7.749533 5.484387 0.000000 5.232177 3.160840 1.110534 2.820941 2.187625 2.161194 4.160582 2.905953 4.235483 2.796235 5.116161 5.240330 0.000000 5.232904 3.160630 1.110543 2.821192 2.187598 2.161201 4.161485 2.905479 4.235429 2.796812 5.117416 5.239997 1.768877 0.000000 6.801043 2.736012 2.170268 4.208207 1.105712 2.800948 5.238869 4.983914 6.309585 2.188772 5.543949 7.537916 3.095151 2.541958 0.000000 6.800100 2.735253 2.170260 4.207655 1.105715 2.800386 5.237587 4.984126 6.309523 2.188734 5.541974 7.538205 2.542474 3.095127 1.762148 0.000000 3.684463 4.170491 2.732175 2.248602 4.240993 2.909423 3.412957 1.092508 2.162625 4.824738 4.828376 2.924880 2.433688 2.432137 4.795956 4.796912 0.000000 7.819751 4.825407 2.827873 5.312298 2.201697 4.265119 6.640051 5.411343 6.746720 1.106958 7.393676 7.589728 3.159372 2.612471 2.559887 3.114799 4.715126 0.000000 8.703071 4.948427 3.520646 6.073469 2.198890 4.766258 7.298459 6.469716 7.847944 1.105296 7.788509 8.841094 3.813375 3.813887 2.534311 2.534124 5.916707 1.786056 0.000000 7.818612 4.824829 2.827617 5.311573 2.201634 4.264523 6.638762 5.411207 6.746320 1.106956 7.391962 7.589659 2.611569 3.159981 3.114783 2.559894 4.715758 1.786957 1.786057 0.000000 2.851538 4.005037 5.758997 3.511048 6.703906 4.244461 2.168613 4.528118 4.415732 8.162131 1.103748 5.704318 6.117689 6.120039 6.635870 6.632903 5.576780 8.463201 8.891275 8.460621 0.000000 3.597237 2.681609 4.671898 2.975213 5.396918 3.179705 2.153452 4.277079 4.642883 6.888825 1.104728 6.083477 5.303533 5.002073 5.124046 5.416755 5.163245 7.153265 7.529847 7.368539 1.799125 0.000000 3.599870 2.676067 4.666454 2.972960 5.390472 3.174823 2.153349 4.276107 4.643799 6.882114 1.104677 6.084972 4.996354 5.299317 5.411946 5.115888 5.161610 7.363393 7.522774 7.145361 1.799264 1.759871 0.000000 3.156514 6.848413 6.241630 4.466922 7.768629 5.827376 4.507616 3.331486 2.174109 8.449913 5.844853 1.106182 6.076460 5.810911 8.105863 8.297605 3.686953 8.192370 9.534854 8.384421 5.947225 6.347378 6.591937 0.000000 3.156563 6.848771 6.241031 4.466911 7.768065 5.827333 4.507613 3.331440 2.174109 8.448778 5.844895 1.106183 5.810275 6.075485 8.297121 8.105711 3.686883 8.383263 9.533764 8.190806 5.946268 6.590516 6.350006 1.783309 0.000000 3.822930 6.511290 5.366721 4.183738 6.870635 5.328621 4.706178 2.760818 2.144091 7.326537 6.190491 1.103917 4.960671 4.959807 7.401077 7.401870 2.634642 7.088787 8.431303 7.089259 6.549989 6.721137 6.721879 1.785520 1.785522 0.000000 C10H14OS 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 0 168.17139999999995 AuxInfo=1/0/N:10,12,11,5,3,8,9,7,4,6,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.1/rA:26SO1CC3CC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s1s8;s5;s7;s9;s3;s3;s5;s5;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3493970 0.4325282 0.3309351 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= 5460 NPrTT= 26858 LenC2= 5023 LenP2D= 16602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.21D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -861.664383814401 -861.038108701562 0.626275112839 -861.646115823386 -0.608007121824 -861.939802938953 -0.293687115567 -861.986708775837 -0.046905836884 -862.033639286086 -0.046930510249 -862.040175373027 -0.006536086942 -862.040966284105 -0.000790911078 -862.041017365773 -0.000051081668 -862.041027717533 -0.000010351760 -862.041028795332 -0.000001077799 -862.040960687341 0.000068107991 -862.040960342183 0.000000345158 -862.040960803207 -0.000000461024 -862.040960903648 -0.000000100441 -862.040960913614 -0.000000009966 -862.040960914486 -0.000000000872 -862.040960914525 -0.000000000039 -862.040960914526 -0.000000000001 -862.040960914521 0.000000000005 -862.040960915 20 8.585653498821e+02 -3.547102137990e+03 1.065497118602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930968. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 3.21D+02 1.05D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 1.48D+02 2.35D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 1.05D+00 1.84D-01. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 6.91D-04 4.37D-03. 45 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 4.83D-08 2.71D-05. 6 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 3.42D-12 2.37D-07. 1 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 8.21D-16 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 364 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.691 -6.859 142.153 0.021 0.002 73.679 302.964 -21.291 274.353 0.088 0.002 119.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT902.200S 2018-04-18T23:32:49.000+02:00 -88.11903 -18.74274 -9.98253 -9.95089 -9.94411 -9.91702 -9.91276 -9.91203 -9.90051 -9.89846 -9.88735 -9.88070 -7.72097 -5.74272 -5.73801 -5.73283 -0.93682 -0.81261 -0.71763 -0.71425 -0.68740 -0.65775 -0.63372 -0.60350 -0.54762 -0.50817 -0.49255 -0.45990 -0.43503 -0.41792 -0.39525 -0.39085 -0.37956 -0.37604 -0.37397 -0.36752 -0.35607 -0.35204 -0.33012 -0.32372 -0.31814 -0.31164 -0.30112 -0.30062 -0.28973 -0.28135 -0.23124 -0.20274 -0.19278 -0.08137 -0.03601 -0.01110 0.04592 0.05334 0.08349 0.09297 0.09740 0.10858 0.12208 0.12447 0.14535 0.15153 0.15354 0.16329 0.17086 0.17289 0.18061 0.18103 0.18665 0.19939 0.20211 0.21141 0.22699 0.22702 0.24089 0.24558 0.25072 0.25611 0.26518 0.27936 0.28025 0.29431 0.30309 0.31585 0.32139 0.32981 0.33065 0.35681 0.36811 0.37954 0.38648 0.39198 0.39793 0.40764 0.42786 0.43005 0.46099 0.46351 0.48742 0.50386 0.51494 0.51742 0.52920 0.54469 0.56135 0.58660 0.60595 0.64401 0.64996 0.67251 0.74791 0.78818 0.79855 0.81205 0.86724 0.87591 0.90313 0.91718 0.93326 0.96130 0.97603 1.01787 1.04284 1.04519 1.05333 1.07420 1.07511 1.08929 1.09895 1.10792 1.13103 1.14110 1.16967 1.17602 1.25843 1.27221 1.32400 1.34105 1.44811 1.69509 5.09043 5.11645 5.25255 7.46559 22.33823 22.48188 22.55062 22.59204 22.61183 22.63591 22.65851 22.67748 22.70450 22.75262 41.56137 191.73251 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 S O C C C C C C C C C C H H H H H H H H H H H H H H 0.212019 -0.233474 -0.475629 0.373537 -0.363995 0.094877 -0.252139 -0.324976 -0.084767 -0.691377 -0.720130 -0.762210 0.226948 0.226902 0.218561 0.218579 0.259120 0.204965 0.223077 0.204968 0.213480 0.256559 0.256754 0.240505 0.240505 0.237342 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O C C C C C C C C C C 0.212019 -0.233474 -0.021780 0.373537 0.073146 0.094877 -0.252139 -0.065856 -0.084767 -0.058369 0.006663 -0.043858 0.00000 5.36847122e-01 -1.13596954e+00 9.29191691e-04 1.69691283e+02 -6.85895723e+00 1.42153489e+02 2.10907476e-02 2.24950624e-03 7.36792794e+01 -25.8081 -0.0018 0.0022 0.0024 2.9877 6.1317 28.5941 41.7681 81.1207 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 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 16.3797 41.4815 81.1108 91.7004 111.3922 114.9646 145.9778 153.9286 213.1328 232.0055 241.5563 293.0356 303.7572 351.9925 357.1739 455.5736 479.4464 484.0719 516.0283 626.3009 652.5731 655.0901 713.2472 738.6159 826.0337 845.9858 877.8794 896.3768 981.9826 991.5790 1018.6807 1044.1753 1052.2826 1082.5488 1102.5279 1137.8207 1138.8969 1181.2714 1215.1854 1215.3022 1278.6706 1282.5739 1343.6233 1362.5321 1385.0648 1402.0451 1403.2797 1434.7992 1444.1098 1454.2134 1458.9760 1467.7050 1471.5777 1477.7140 1482.7641 1503.3305 1568.4247 1594.3588 2954.9065 2968.3980 2976.4659 2988.0997 3001.7418 3004.8432 3044.3227 3054.2044 3070.9300 3071.7086 3074.6450 3085.2625 3091.1570 3176.2538 2.0976 2.7650 2.0299 3.5431 1.2423 1.1414 3.7503 2.8926 3.6587 1.0791 2.9795 4.1154 3.7938 5.2756 3.8366 5.2393 4.1023 5.2588 2.8353 5.3084 5.6842 2.6510 5.5657 1.2394 3.8458 1.3415 1.4536 1.9456 2.0020 1.5843 1.4045 1.4113 2.4855 1.5559 2.3548 2.5470 2.5394 3.9909 1.3623 1.7454 1.6836 1.0886 1.8550 3.5764 1.2178 1.2330 1.1807 1.1081 1.0443 1.0777 1.0432 1.0620 1.1014 1.0433 1.0701 7.9107 7.1684 7.1716 1.0596 1.0359 1.0365 1.0358 1.0975 1.0611 1.0999 1.0983 1.0963 1.0986 1.1024 1.0985 1.1012 1.0942 0.0003 0.0028 0.0079 0.0176 0.0091 0.0089 0.0471 0.0404 0.0979 0.0342 0.1024 0.2082 0.2062 0.3851 0.2884 0.6407 0.5556 0.7260 0.4448 1.2268 1.4262 0.6703 1.6682 0.3984 1.5461 0.5657 0.6600 0.9210 1.1374 0.9178 0.8587 0.9066 1.6215 1.0743 1.6865 1.9428 1.9407 3.2811 1.1852 1.5188 1.6219 1.0550 1.9731 3.9119 1.3765 1.4280 1.3699 1.3440 1.2832 1.3428 1.3084 1.3479 1.4053 1.3423 1.3861 10.5335 10.3896 10.7409 5.4511 5.3779 5.4103 5.4492 5.8266 5.6450 6.0062 6.0363 6.0913 6.1073 6.1399 6.1610 6.1997 6.5040 0.1620 0.5308 1.3784 0.1971 0.5901 2.4924 2.9899 1.8302 2.3693 0.0794 0.3802 10.5848 0.1981 0.3059 1.0142 4.6734 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