Gaussian 09 GINC-KIMIK2124 CBGUSER 000036823 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.21039999999994 0 1 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:19SSO1O1NC3C3CCC3C3CHHHHHHH/rB:;;;;s1;s2s6;s1;s2s8;s3s5s6;s4s5s7;s5;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1479.inp" -scrdir="/scratch/" chk=000036823.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 12 12 12 6 8 7 9 10 11 10 11 12 7 10 11 9 13 14 15 16 17 18 19 1.7009 1.8202 1.7008 1.8201 1.2198 1.2198 1.3728 1.373 1.4498 1.3324 1.4768 1.4763 1.524 1.096 1.0951 1.096 1.0952 1.0939 1.0926 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 10 11 1 1 7 2 2 6 1 1 1 9 9 13 2 2 2 8 8 15 3 3 5 4 4 5 5 5 5 17 17 18 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 9 11 12 12 7 10 10 6 11 11 9 13 14 13 14 14 8 15 16 15 16 16 5 6 6 5 7 7 17 18 19 18 19 19 100.8776 100.8838 111.6009 124.4606 123.9338 129.6683 121.7844 108.5412 129.6743 121.8023 108.5195 112.5517 109.4368 107.0333 111.4087 109.189 106.9738 112.5562 109.4355 107.0286 111.4123 109.1911 106.9689 128.9918 125.3603 105.6478 128.8851 125.432 105.6823 108.2725 110.8715 109.0755 109.7974 108.3506 110.408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 9 9 7 7 7 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 10 10 1 1 7 7 2 2 6 6 1 1 1 13 13 13 14 14 14 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 8 8 8 7 7 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 7 10 9 13 14 6 11 8 15 16 3 6 3 6 4 7 4 7 17 18 19 17 18 19 2 11 2 11 3 5 3 5 4 5 4 5 2 15 16 2 15 16 2 15 16 -14.1682 166.8309 48.3191 -76.1295 168.2829 -14.1318 166.6688 48.2866 -76.1689 168.2525 179.1758 -0.7108 -0.0645 -179.9511 -179.4779 0.2533 -0.2329 179.4984 109.9451 -10.5607 -132.3452 -69.2035 170.2906 48.5061 0.8211 -179.8965 179.9254 -0.7922 0.2334 -179.8746 -178.9554 0.9365 -0.5417 179.7151 -179.8918 0.3649 -70.3499 53.0105 170.9427 53.0061 176.3664 -65.7014 170.9409 -65.6988 52.2335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 114 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 4110 LenP2D= 13684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.89D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00784 0.00913 0.00943 0.01425 0.01574 0.01727 0.01983 0.02007 0.02167 0.04243 0.04426 0.04875 0.05554 0.06201 0.07504 0.07813 0.10359 0.10585 0.11660 0.12853 0.16033 0.16181 0.16364 0.18110 0.18357 0.20920 0.24007 0.24601 0.24985 0.24995 0.25001 0.25025 0.25044 0.29066 0.29528 0.33202 0.34125 0.34197 0.34223 0.34247 0.34383 0.34505 0.34547 0.35297 0.36378 0.38573 0.44791 0.48892 0.56057 0.90425 0.95467 RFO step: Lambda=-1.04992525D-06. 1 2 3 0.00169985 0.00000324 0.00000000 0.00000248 0.00000111 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.38962 3.59124 3.38866 3.59154 2.37157 2.37179 2.68722 2.68318 2.76751 2.59181 2.84199 2.84354 2.90210 2.08045 2.08494 2.08043 2.08497 2.08609 2.08225 2.08348 1.71203 1.71290 1.93056 2.17526 2.17736 2.28121 2.10436 1.89722 2.28121 2.10422 1.89747 1.99209 1.88567 1.80635 1.94637 1.92065 1.90645 1.99229 1.88559 1.80607 1.94634 1.92084 1.90641 2.19180 2.24170 1.84965 2.19137 2.24192 1.84988 1.93808 1.88130 1.92259 1.90714 1.89782 1.91688 -0.19164 2.91599 0.83757 -1.33815 2.92484 -0.18785 2.92438 0.83400 -1.34176 2.92143 -3.13141 0.00156 0.01421 -3.13600 -3.13919 -0.00372 -0.00163 3.13384 1.92012 -0.16833 -2.25958 -1.21689 2.97785 0.88660 -0.06130 3.10699 3.11116 -0.00373 0.01969 -3.11295 3.13410 0.00146 0.02178 -3.11345 3.13987 0.00464 -1.26871 0.87433 2.99292 0.87430 3.01733 -1.14726 2.99283 -1.14733 0.97127 -0.00023 0.00009 -0.00028 0.00009 -0.00013 -0.00009 0.00004 -0.00011 0.00001 0.00014 0.00013 0.00019 -0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00002 0.00004 -0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00005 0.00006 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00004 0.00000 -0.00002 0.00007 0.00002 -0.00004 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00006 0.00007 -0.00007 0.00006 0.00004 0.00004 0.00004 0.00005 0.00004 0.00004 0.00003 0.00004 0.00004 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00007 -0.00007 0.00006 -0.00008 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00014 -0.00017 0.00016 -0.00017 0.00012 0.00011 0.00004 0.00010 0.00009 0.00013 0.00011 0.00008 0.00018 0.00002 0.00003 0.00002 0.00003 0.00000 0.00006 0.00000 0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00005 -0.00002 0.00011 0.00012 0.00010 -0.00017 -0.00021 0.00006 0.00011 0.00012 0.00011 -0.00017 -0.00021 0.00006 -0.00007 0.00006 0.00001 -0.00011 0.00010 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00016 -0.00021 -0.00022 -0.00018 -0.00035 0.00003 -0.00031 -0.00010 -0.00006 -0.00023 -0.00043 0.00037 -0.00041 0.00039 -0.00042 -0.00006 -0.00044 -0.00008 -0.00056 -0.00056 -0.00055 -0.00054 -0.00054 -0.00053 -0.00011 0.00020 0.00023 0.00054 0.00056 -0.00027 0.00027 -0.00057 0.00033 -0.00004 0.00006 -0.00031 0.00016 0.00028 0.00009 0.00028 0.00040 0.00021 0.00010 0.00022 0.00003 -0.00118 0.00069 -0.00133 0.00075 -0.00050 -0.00044 -0.00012 -0.00059 -0.00027 -0.00012 0.00005 0.00029 -0.00070 0.00008 -0.00002 0.00007 -0.00002 0.00008 -0.00010 0.00013 -0.00023 -0.00007 0.00005 -0.00012 0.00007 0.00009 0.00000 -0.00010 0.00029 -0.00023 -0.00008 -0.00037 -0.00033 -0.00026 0.00046 0.00096 -0.00054 -0.00037 -0.00034 -0.00029 0.00044 0.00100 -0.00053 0.00016 -0.00021 0.00007 0.00046 -0.00050 0.00007 0.00000 -0.00020 0.00043 0.00019 -0.00032 -0.00011 -0.00136 -0.00179 0.00105 0.00097 0.00185 -0.00037 -0.00094 0.00007 0.00002 0.00091 -0.00218 -0.00116 -0.00223 -0.00121 -0.00287 0.00243 -0.00282 0.00248 0.00575 0.00564 0.00564 0.00569 0.00558 0.00558 0.00129 0.00181 0.00167 0.00219 0.00068 -0.00038 0.00035 -0.00071 0.00308 -0.00242 0.00264 -0.00287 -0.00033 -0.00072 -0.00042 -0.00070 -0.00108 -0.00078 -0.00042 -0.00080 -0.00050 -0.00104 0.00052 -0.00117 0.00057 -0.00038 -0.00033 -0.00008 -0.00048 -0.00017 0.00001 0.00015 0.00037 -0.00052 0.00010 0.00001 0.00009 0.00002 0.00008 -0.00004 0.00012 -0.00019 -0.00005 0.00005 -0.00010 0.00005 0.00008 0.00001 -0.00011 0.00026 -0.00018 -0.00010 -0.00026 -0.00021 -0.00016 0.00029 0.00075 -0.00048 -0.00026 -0.00021 -0.00017 0.00027 0.00079 -0.00048 0.00009 -0.00015 0.00007 0.00034 -0.00040 0.00008 0.00000 -0.00017 0.00039 0.00017 -0.00029 -0.00011 -0.00120 -0.00200 0.00083 0.00079 0.00150 -0.00034 -0.00125 -0.00003 -0.00003 0.00068 -0.00262 -0.00079 -0.00265 -0.00082 -0.00329 0.00237 -0.00326 0.00240 0.00518 0.00508 0.00509 0.00515 0.00504 0.00505 0.00118 0.00201 0.00190 0.00273 0.00125 -0.00065 0.00062 -0.00128 0.00341 -0.00246 0.00269 -0.00318 -0.00017 -0.00044 -0.00032 -0.00042 -0.00069 -0.00057 -0.00032 -0.00059 -0.00047 3.38858 3.59176 3.38749 3.59211 2.37119 2.37146 2.68714 2.68270 2.76733 2.59182 2.84215 2.84391 2.90158 2.08055 2.08495 2.08053 2.08499 2.08617 2.08221 2.08360 1.71184 1.71285 1.93061 2.17515 2.17741 2.28128 2.10437 1.89711 2.28147 2.10404 1.89737 1.99183 1.88546 1.80619 1.94665 1.92140 1.90597 1.99203 1.88538 1.80590 1.94661 1.92162 1.90594 2.19189 2.24155 1.84972 2.19171 2.24152 1.84996 1.93809 1.88113 1.92298 1.90731 1.89753 1.91676 -0.19284 2.91400 0.83839 -1.33735 2.92634 -0.18819 2.92313 0.83397 -1.34179 2.92211 -3.13402 0.00077 0.01157 -3.13682 3.14071 -0.00135 -0.00488 3.13624 1.92530 -0.16325 -2.25449 -1.21174 2.98289 0.89165 -0.06012 3.10900 3.11307 -0.00100 0.02094 -3.11360 3.13472 0.00018 0.02519 -3.11591 -3.14063 0.00146 -1.26888 0.87389 2.99260 0.87388 3.01665 -1.14782 2.99251 -1.14791 0.97080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000060 0.007305 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.583592e-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 1 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 12 12 12 6 8 7 9 10 11 10 11 12 7 10 11 9 13 14 15 16 17 18 19 1.7937 1.9004 1.7932 1.9006 1.255 1.2551 1.422 1.4199 1.4645 1.3715 1.5039 1.5047 1.5357 1.1009 1.1033 1.1009 1.1033 1.1039 1.1019 1.1025 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 6 7 10 10 11 1 1 7 2 2 6 1 1 1 9 9 13 2 2 2 8 8 15 3 3 5 4 4 5 5 5 5 17 17 18 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 9 11 12 12 7 10 10 6 11 11 9 13 14 13 14 14 8 15 16 15 16 16 5 6 6 5 7 7 17 18 19 18 19 19 98.092 98.1417 110.6129 124.6331 124.7536 130.7036 120.5711 108.7026 130.7036 120.5626 108.7168 114.1384 108.0412 103.4963 111.5186 110.0449 109.2313 114.1498 108.0365 103.4804 111.5172 110.0558 109.2294 125.5807 128.4402 105.977 125.5562 128.4526 105.9901 111.0441 107.7907 110.1561 109.2709 108.7368 109.829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 8 8 6 6 6 9 9 7 7 7 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 10 10 1 1 7 7 2 2 6 6 1 1 1 13 13 13 14 14 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 6 6 8 8 8 7 7 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 7 10 9 13 14 6 11 8 15 16 3 6 3 6 4 7 4 7 17 18 19 17 18 19 2 11 2 11 3 5 3 5 4 5 4 5 2 15 16 2 15 16 2 15 -10.9801 167.074 47.989 -76.6702 167.581 -10.7627 167.5546 47.7845 -76.8774 167.3855 -179.4165 0.0895 0.8143 -179.6798 180.1379 -0.213 -0.0932 179.5559 110.0146 -9.6446 -129.4644 -69.7226 170.6183 50.7984 -3.5121 178.0177 178.2566 -0.2136 1.1281 -178.3589 179.5708 0.0838 1.2479 -178.3876 -180.0989 0.2656 -72.6915 50.0952 171.4819 50.0938 172.8804 -65.7329 171.4763 -65.7371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.21039999999994 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:19SSO1O1NC3C3CCC3C3CHHHHHHH/rB:;;;;s1;s2s6;s1;s2s8;s3s5s6;s4s5s7;s5;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.504071 0.000000 3.111499 5.081677 0.000000 5.081724 3.112710 4.605680 0.000000 3.896688 3.896977 2.340850 2.340107 0.000000 1.700891 2.749869 2.398723 3.448234 2.271369 0.000000 2.749860 1.700829 3.448438 2.399027 2.271633 1.332420 0.000000 1.820169 2.786291 4.759989 5.338399 4.913784 2.715605 3.012054 0.000000 2.786245 1.820140 5.336191 4.759226 4.914603 3.012187 2.715656 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0.02333 -0.04751 0.01312 -0.02515 -0.15860 -0.10406 0.08060 -0.11323 -0.04439 -0.03601 -0.04828 -0.00164 -0.01033 0.08838 -0.01550 0.01008 0.03323 -0.00137 0.00027 -0.00201 -0.05790 -0.00294 -0.00445 -0.02219 -0.00466 -0.04520 0.02380 -0.02139 0.01792 -0.07853 -0.02154 0.05366 0.10772 0.02764 -0.05618 0.00365 0.00435 0.00630 0.00037 -0.01057 -0.01886 -0.00732 -0.02711 0.01536 -0.03358 -0.04158 0.00342 0.06633 0.01469 -0.01937 -0.03894 -0.00767 -0.09053 -0.06253 0.03641 0.08089 -0.00668 -0.09049 0.01349 0.01261 0.00350 -0.01999 -0.01103 -0.08061 -0.00025 -0.04319 -0.00687 -0.04940 -0.00376 0.03570 0.04786 -0.00975 0.04077 0.13778 0.04497 0.12325 0.07896 0.08276 0.25708 -0.11025 0.00473 0.29192 0.29908 -0.08566 -1.05149 -0.29241 -0.10624 0.57181 -0.14988 0.09461 0.19998 0.57025 0.18321 -0.05373 -0.04521 0.00544 -0.00046 -0.00087 0.00159 0.00576 0.00074 0.01181 -0.00040 0.01187 0.00024 -0.00189 0.02162 0.00472 -0.00029 0.00063 0.00508 -0.00278 -0.00198 0.00221 -0.00008 0.00001 0.00002 -0.00011 -0.00003 -0.00083 -0.00037 -0.00021 0.00013 -0.00002 0.00116 -0.00012 0.00362 0.00002 0.00027 0.00015 0.00035 0.00009 -0.00007 -0.00007 0.00016 -0.00585 0.00067 -0.00457 -0.00341 0.00201 -0.00108 -0.00281 -0.00335 -0.01038 -0.00171 -0.00418 0.02726 -0.04236 -0.02394 0.02970 0.01588 -0.03419 0.00583 -0.01970 -0.10235 -0.06314 0.07147 -0.06394 -0.03344 -0.02953 -0.03971 -0.00363 -0.01083 0.07431 -0.01218 0.01258 0.04840 0.00488 -0.00097 0.00076 -0.22723 -0.09604 -0.07835 -0.09177 -0.28148 -1.04401 -0.01661 -0.13750 0.19535 -1.00074 -0.33385 0.65959 1.25837 -0.02345 -0.75352 0.39660 0.35149 0.52311 0.11736 -0.16432 -0.15525 -0.24318 -0.25932 -0.13526 0.14905 -0.25265 0.06583 0.59112 0.20773 -0.00931 -0.64151 0.24076 -0.55648 -0.15577 0.03265 0.35112 -0.43506 -0.46149 0.13622 0.35489 0.15717 -0.12714 -0.19247 -0.20311 -0.05413 0.07996 -0.20344 -0.22070 0.10993 -0.22664 -0.28884 0.27595 0.00752 -0.21778 0.28822 -1.03710 -0.04147 -0.24893 -1.14234 -0.11397 -0.09409 0.00468 -1.11562 0.05283 1.86070 0.50696 0.26544 -0.68396 -0.04608 -0.14171 -0.15835 -0.54985 0.38476 0.06521 0.06776 0.00586 -0.00571 -0.01341 -0.00063 -0.04591 0.01327 -0.02019 0.00464 -0.04123 0.00503 0.00898 -0.16924 0.00082 0.00073 0.00815 0.04788 0.00871 0.00376 -0.00361 0.00097 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74102 1.22737 0.97758 1.00678 1.08684 0.82705 1.79000 1.79854 1.80919 0.21161 0.21047 0.20871 0.60111 0.70905 0.84416 0.21701 0.50833 0.82778 0.74102 1.22737 0.97758 1.00677 1.08677 0.82747 1.79001 1.79854 1.80920 0.21161 0.21047 0.20871 0.60117 0.70901 0.84418 0.21697 0.50816 0.82798 1.13248 0.85918 0.97645 0.84199 1.31247 1.08376 0.99975 0.40884 0.21559 0.35213 1.13248 0.85918 0.97662 0.84230 1.31445 1.08444 0.99672 0.41040 0.21458 0.35103 1.15908 0.83104 0.82853 0.64134 0.98569 0.98891 1.17004 0.09452 0.02101 0.42769 1.17413 0.81389 0.73489 0.67650 0.90166 0.93611 0.86001 0.04346 -0.09328 0.27011 1.17413 0.81389 0.73471 0.67591 0.90198 0.93636 0.85979 0.04157 -0.09144 0.27091 1.17422 0.81425 0.71713 0.75390 0.88108 0.86982 0.94065 0.18802 0.09642 0.23620 1.17422 0.81425 0.71714 0.75389 0.88087 0.87009 0.94058 0.18777 0.09655 0.23615 1.17441 0.81395 0.79754 0.11905 0.90977 0.87706 0.75906 0.12427 0.08551 0.14529 1.17441 0.81395 0.79696 0.12376 0.91057 0.87663 0.76041 0.10280 0.08812 0.14793 1.17418 0.81440 0.73596 0.69172 0.75416 0.99145 0.97378 0.06965 0.19512 0.21169 0.50873 0.19193 0.51001 0.21639 0.50874 0.19187 0.50995 0.21678 0.51372 0.23637 0.50831 0.23009 0.51196 0.23475 -3.1780 0.0008 -0.0237 3.1781 -61.6717 -104.2570 -82.3527 0.1461 -0.1116 -0.9347 21.0888 -21.4965 0.4077 0.1461 -0.1116 -0.9347 44.8233 0.7854 0.3847 5.2396 0.7867 -0.4826 27.0317 -0.7124 -0.5821 1.5250 -1718.4249 -1208.8751 -119.3406 4.3159 -2.3762 3.2670 0.7263 1.2167 -0.8802 -545.6998 -353.1002 -202.4377 -7.6643 -1.8519 -2.7088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.21039999999994 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:19SSO1O1NC3C3CCC3C3CHHHHHHH/rB:;;;;s1;s2s6;s1;s2s8;s3s5s6;s4s5s7;s5;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.711648 0.000000 3.245445 5.288206 0.000000 5.289589 3.246035 4.699213 0.000000 4.044457 4.042744 2.381982 2.379891 0.000000 1.793707 2.881746 2.486666 3.554509 2.336920 0.000000 2.882218 1.793201 3.553527 2.487648 2.336106 1.371526 0.000000 1.900402 2.891164 4.933085 5.501396 5.047484 2.790802 3.084802 0.000000 2.890842 1.900559 5.502441 4.936378 5.048828 3.085425 2.791596 1.535725 0.000000 2.867608 4.109514 1.254980 3.543510 1.422015 1.503917 2.337875 4.237060 4.572143 0.000000 4.110851 2.867727 3.543206 1.255096 1.419876 2.338763 1.504736 4.571410 4.239580 2.336627 0.000000 5.387176 5.386502 2.990257 2.990108 1.464502 3.761187 3.761107 6.498964 6.499891 2.556168 2.555689 0.000000 2.473759 3.026590 5.171242 5.503598 5.162355 3.100245 3.262262 1.100928 2.193358 4.453227 4.645226 6.574819 0.000000 2.409872 3.857583 5.641230 6.577934 6.035638 3.719649 4.144024 1.103305 2.176522 5.103633 5.633620 7.474715 1.797080 0.000000 3.026211 2.473829 5.510301 5.180429 5.168467 3.264995 3.103237 2.193333 1.100919 4.650467 4.460342 6.578719 3.109818 2.573418 0.000000 3.857412 2.409788 6.577851 5.642794 6.035607 4.144117 3.719650 2.176673 1.103320 5.633336 5.104757 7.474822 2.573584 2.488095 1.797064 0.000000 5.968687 5.727907 3.648470 3.154852 2.127075 4.332068 4.217546 7.059692 6.874054 3.221732 2.952935 1.103913 7.257249 8.016786 6.807819 7.844159 0.000000 5.457221 6.122605 2.555711 4.032662 2.084469 4.053135 4.389477 6.807172 7.018339 2.618761 3.419353 1.101880 6.888226 7.709403 7.077012 8.040667 1.798794 0.000000 6.039189 5.634256 3.825070 2.913363 2.114968 4.369318 4.158928 6.965037 6.948796 3.319006 2.819317 1.102530 6.885394 7.993912 7.163412 7.845559 1.793352 1.803858 0.000000 1.0838460 0.6367025 0.4080090 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 4076 LenP2D= 13490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.10D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1271.21221751559 -1271.10281860671 0.109398908879 -1271.41722427309 -0.314405666374 -1271.45973551986 -0.042511246770 -1271.49410762487 -0.034372105010 -1271.49586336612 -0.001755741249 -1271.49595316667 -0.000089800555 -1271.49601010136 -0.000056934693 -1271.49601937757 -0.000009276211 -1271.49623691117 -0.000217533598 -1271.49623702856 -0.000000117386 -1271.49623687305 0.000000155511 -1271.49623715426 -0.000000281216 -1271.49623717678 -0.000000022519 -1271.49623718117 -0.000000004391 -1271.49623718145 -0.000000000278 -1271.49623718146 -0.000000000013 -1271.49623718147 -0.000000000010 -1271.49623718 18 1.268570708032e+03 -4.832950980916e+03 1.377761300373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 4160749568 MDV= 4096527906 LenX= 4096527906 LenY= 4096504965 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25030890e+00 3.30505914e-04 -9.33069051e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.017558347 0.057212262 0.005192475 -0.017419023 -0.057268210 -0.005144914 0.026233237 0.050910675 0.000972060 0.026474135 -0.050940386 -0.001093809 0.042509234 0.004770622 -0.002993811 0.011305862 0.004424423 0.002854135 0.011377958 -0.004117157 -0.002845663 -0.015061315 -0.009387098 -0.005685684 -0.015157355 0.009347270 0.005726228 -0.032699255 -0.010498674 0.000568732 -0.031932762 0.011068320 -0.000590334 0.003267395 -0.007297244 0.003235112 0.000800258 -0.002576426 -0.003572564 -0.001826464 0.006210023 0.002454557 0.000792172 0.002581076 0.003559151 -0.001758526 -0.006182532 -0.002449254 0.007423059 -0.001163690 0.005201063 -0.001137592 0.005359915 -0.000916238 0.004367331 -0.002453169 -0.004471243 0.057268210 0.018416952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1271.52181412849 -1271.52188679021 -0.000072661726 -1271.52188392169 0.000002868525 -1271.52188795155 -0.000004029865 -1271.52202552726 -0.000137575703 -1271.52202513145 0.000000395803 -1271.52202557899 -0.000000447540 -1271.52202568705 -0.000000108058 -1271.52202579315 -0.000000106097 -1271.52202579999 -0.000000006842 -1271.52202580012 -0.000000000129 -1271.52202580017 -0.000000000048 -1271.52202580013 0.000000000037 -1271.52202580 13 1.267246707639e+03 -4.774834968274e+03 1.349579996377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 4160749568 MDV= 4096527906 LenX= 4096527906 LenY= 4096504965 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= 11325 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 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 -88.125954 -88.125731 -18.776053 -18.775159 -14.059152 -10.035075 -10.034104 -9.966922 -9.966828 -9.966612 -9.966171 -9.939751 -7.726711 -7.726486 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0.21206 0.21121 0.20905 0.58188 0.66920 0.84308 0.27715 0.52382 0.86298 0.74108 1.22728 0.97879 1.00631 1.09363 0.85810 1.78891 1.79590 1.80957 0.21206 0.21120 0.20904 0.58173 0.66939 0.84312 0.27615 0.52363 0.86325 1.13256 0.85911 0.98082 0.85503 1.29113 1.07450 0.99857 0.40765 0.23692 0.36203 1.13256 0.85911 0.98104 0.85546 1.29475 1.07414 0.99462 0.41005 0.23501 0.36049 1.15920 0.83103 0.82651 0.68407 0.96576 0.96281 1.15864 0.10895 0.06766 0.43994 1.17432 0.81396 0.73089 0.71628 0.86618 0.90495 0.83678 0.02822 -0.11044 0.27207 1.17432 0.81396 0.73114 0.71570 0.86681 0.90553 0.83485 0.02613 -0.10878 0.27257 1.17434 0.81425 0.71909 0.76097 0.85507 0.85052 0.93359 0.18951 0.09604 0.23166 1.17434 0.81425 0.71914 0.76085 0.85511 0.84997 0.93403 0.18917 0.09545 0.23209 1.17455 0.81401 0.79589 0.19257 0.88978 0.85348 0.74094 0.10327 0.07410 0.15874 1.17454 0.81401 0.79522 0.19861 0.88985 0.85408 0.74243 0.08585 0.07695 0.15956 1.17422 0.81443 0.73512 0.69846 0.74485 0.98612 0.96739 0.06958 0.19397 0.21549 0.50634 0.19929 0.50673 0.22605 0.50635 0.19923 0.50673 0.22637 0.50934 0.24247 0.50500 0.23547 0.50828 0.24047 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O N C C C C C C C H H H H H H H 0.310350 0.310838 -0.198322 -0.197238 -0.204584 -0.233209 -0.232228 -0.625033 -0.624403 0.202687 0.208902 -0.599635 0.294369 0.267213 0.294413 0.266905 0.248192 0.259535 0.251249 0.00000 -1.42437663e+00 1.41726299e-02 1.29292132e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6204 0.0360 0.0033 3.6206 -61.5458 -103.8691 -83.2817 0.0974 0.0007 -0.8903 21.3531 -20.9703 -0.3828 0.0974 0.0007 -0.8903 44.5629 2.3967 -0.0139 2.2106 0.7288 -0.2291 27.9798 -0.4086 -0.3309 1.3303 -1811.7409 -1286.4128 -121.9579 1.7333 -0.4102 4.3341 1.8388 1.2237 0.8732 -578.8524 -373.3491 -218.0681 -7.7128 -1.0781 -2.7679 0 -1271.5220258 5.367E-9 1.437E-4 15.8754764,-15.5908809,-0.2845955,0.0724224,0.0005285,-0.6618841 C01 [X(C7H7N1O2S2)] -1.4243766 0.0141726 0.0012929 @ 0.000240041 -0.000088318 0.000079297 0.000290135 0.000097007 -0.000067333 -0.000037286 -0.000123709 0.000042493 -0.000057802 0.000075780 -0.000145874 -0.000057682 -0.000102992 -0.000077516 -0.000301324 0.000285209 -0.000009489 -0.000428711 -0.000281526 -0.000107427 -0.000014869 -0.000133952 0.000109988 -0.000030169 0.000137744 -0.000113048 0.000149519 0.000167822 -0.000144848 0.000317724 -0.000020524 0.000475126 -0.000063254 0.000019328 -0.000013838 -0.000020753 0.000010510 -0.000045005 -0.000018902 0.000035773 -0.000039002 -0.000020032 -0.000011559 0.000043208 -0.000018460 -0.000038159 0.000039229 0.000012867 -0.000076407 -0.000006955 -0.000000920 0.000028807 0.000026688 0.000059877 0.000019164 -0.000045694 194.21039999999994 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:19SSO1O1NC3C3CCC3C3CHHHHHHH/rB:;;;;s1;s2s6;s1;s2s8;s3s5s6;s4s5s7;s5;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000036823 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.21039999999994 0 1 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:19SSO1O1NC3C3CCC3C3CHHHHHHH/rB:;;;;s1;s2s6;s1;s2s8;s3s5s6;s4s5s7;s5;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2216.inp" -scrdir="/scratch/" chk=000036823-Freq.chk nprocshared=8 mem=31GB #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 000036823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000475 0.000144 0.155823 0.039028 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.227940e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.4862499346 150 340 150 52 52 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.21039999999994 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:19SSO1O1NC3C3CCC3C3CHHHHHHH/rB:;;;;s1;s2s6;s1;s2s8;s3s5s6;s4s5s7;s5;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.711649 0.000000 3.245445 5.288205 0.000000 5.289589 3.246035 4.699213 0.000000 4.044457 4.042744 2.381981 2.379891 0.000000 1.793707 2.881746 2.486666 3.554509 2.336920 0.000000 2.882218 1.793201 3.553527 2.487648 2.336106 1.371527 0.000000 1.900403 2.891164 4.933085 5.501396 5.047485 2.790802 3.084803 0.000000 2.890843 1.900559 5.502441 4.936379 5.048828 3.085425 2.791596 1.535725 0.000000 2.867608 4.109514 1.254980 3.543509 1.422015 1.503917 2.337874 4.237060 4.572143 0.000000 4.110851 2.867727 3.543206 1.255096 1.419876 2.338763 1.504735 4.571411 4.239580 2.336626 0.000000 5.387176 5.386501 2.990256 2.990108 1.464502 3.761187 3.761107 6.498964 6.499890 2.556167 2.555688 0.000000 2.473760 3.026590 5.171243 5.503599 5.162355 3.100246 3.262263 1.100928 2.193358 4.453227 4.645227 6.574819 0.000000 2.409873 3.857583 5.641230 6.577933 6.035638 3.719649 4.144024 1.103304 2.176521 5.103633 5.633619 7.474715 1.797079 0.000000 3.026211 2.473829 5.510301 5.180429 5.168467 3.264996 3.103237 2.193334 1.100919 4.650467 4.460342 6.578719 3.109818 2.573418 0.000000 3.857413 2.409788 6.577851 5.642795 6.035608 4.144117 3.719651 2.176672 1.103320 5.633336 5.104757 7.474821 2.573584 2.488095 1.797064 0.000000 5.968687 5.727907 3.648470 3.154851 2.127075 4.332067 4.217545 7.059692 6.874053 3.221732 2.952934 1.103913 7.257249 8.016785 6.807819 7.844158 0.000000 5.457220 6.122605 2.555710 4.032661 2.084467 4.053134 4.389476 6.807172 7.018338 2.618760 3.419352 1.101879 6.888226 7.709403 7.077011 8.040666 1.798794 0.000000 6.039189 5.634256 3.825070 2.913362 2.114968 4.369318 4.158928 6.965037 6.948796 3.319006 2.819317 1.102530 6.885395 7.993912 7.163412 7.845559 1.793352 1.803858 0.000000 C7H7NO2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.21039999999994 AuxInfo=1/0/N:12,8,9,6,7,10,11,5,3,4,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:19SSO1O1NC3C3CCC3C3CHHHHHHH/rB:;;;;s1;s2s6;s1;s2s8;s3s5s6;s4s5s7;s5;s8;s8;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.0838461 0.6367025 0.4080090 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= 4465 NPrTT= 22007 LenC2= 4076 LenP2D= 13490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.10D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1271.23526504369 -1271.00669629288 0.228568750814 -1271.42358031799 -0.416884025116 -1271.47025611485 -0.046675796851 -1271.51951598638 -0.049259871538 -1271.52156731011 -0.002051323730 -1271.52171799885 -0.000150688741 -1271.52186699348 -0.000148994630 -1271.52188738510 -0.000020391612 -1271.52188835406 -0.000000968964 -1271.52202605385 -0.000137699787 -1271.52202590487 0.000000148973 -1271.52202594554 -0.000000040664 -1271.52202624802 -0.000000302483 -1271.52202628223 -0.000000034213 -1271.52202628463 -0.000000002401 -1271.52202628478 -0.000000000149 -1271.52202628480 -0.000000000015 -1271.52202628477 0.000000000026 -1271.52202628 19 1.267246707984e+03 -4.774834986287e+03 1.349580002083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943307. IVT= 88432 IEndB= 88432 NGot= 4160749568 MDV= 4096527662 LenX= 4096527662 LenY= 4096504721 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860755. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.49D-15 1.67D-09 XBig12= 8.51D+02 1.99D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.49D-15 1.67D-09 XBig12= 3.42D+02 3.94D+00. 57 vectors produced by pass 2 Test12= 8.49D-15 1.67D-09 XBig12= 1.86D+00 2.62D-01. 57 vectors produced by pass 3 Test12= 8.49D-15 1.67D-09 XBig12= 2.76D-03 6.50D-03. 50 vectors produced by pass 4 Test12= 8.49D-15 1.67D-09 XBig12= 3.28D-07 5.87D-05. 13 vectors produced by pass 5 Test12= 8.49D-15 1.67D-09 XBig12= 2.30D-11 4.05D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.67D-09 XBig12= 3.02D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 293 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.207 -0.765 148.922 0.392 2.374 60.203 267.245 -1.426 472.731 0.516 16.816 94.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT479S Thu May 4 20:22:01 2017 -88.12595 -88.12573 -18.77605 -18.77516 -14.05915 -10.03508 -10.03410 -9.96692 -9.96683 -9.96661 -9.96617 -9.93975 -7.72671 -7.72649 -5.74974 -5.74952 -5.74483 -5.74462 -5.73617 -5.73593 -0.99287 -0.97511 -0.89276 -0.81096 -0.75512 -0.73825 -0.67865 -0.62858 -0.61634 -0.58535 -0.52199 -0.51275 -0.45410 -0.45268 -0.44312 -0.43307 -0.40724 -0.39310 -0.39171 -0.38151 -0.37992 -0.36483 -0.35956 -0.35385 -0.33053 -0.30955 -0.30497 -0.25611 -0.25104 -0.24866 -0.22971 -0.19966 -0.12895 -0.03234 -0.02796 -0.00544 -0.00253 0.02097 0.03213 0.07561 0.09341 0.09384 0.09735 0.12835 0.14104 0.14820 0.15222 0.16490 0.17359 0.17691 0.20386 0.20885 0.21612 0.23545 0.24635 0.24942 0.26225 0.27976 0.28327 0.29058 0.30270 0.31221 0.33052 0.33427 0.34049 0.38060 0.38692 0.39872 0.40212 0.42087 0.44068 0.45704 0.47311 0.48132 0.48896 0.50519 0.52270 0.55381 0.58327 0.59509 0.60916 0.63370 0.67243 0.68909 0.72380 0.76357 0.77003 0.77900 0.79470 0.81875 0.84677 0.86455 0.87757 0.90023 0.90714 0.93773 0.97288 1.00817 1.02597 1.06161 1.07831 1.08229 1.11751 1.12152 1.14337 1.21602 1.22074 1.39213 1.65570 1.68633 5.09187 5.09637 5.09795 5.14161 5.18340 5.22084 7.38498 7.55854 22.27642 22.46512 22.47755 22.53009 22.55379 22.57481 22.71910 31.47586 41.52129 41.53613 191.63535 191.83895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O N C C C C C C C H H H H H H H 0.310348 0.310840 -0.198321 -0.197239 -0.204582 -0.233205 -0.232233 -0.625032 -0.624404 0.202687 0.208902 -0.599637 0.294369 0.267213 0.294413 0.266905 0.248192 0.259535 0.251249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O N C C C C C C C 0.310348 0.310840 -0.198321 -0.197239 -0.204582 -0.233205 -0.232233 -0.063450 -0.063086 0.202687 0.208902 0.159340 0.00000 -1.42440434e+00 1.11862332e-02 1.32035002e-03 1.57206547e+02 -7.64543720e-01 1.48921695e+02 3.92221608e-01 2.37356316e+00 6.02030421e+01 -7.1418 -2.3381 -0.0027 -0.0022 -0.0019 9.3794 36.8791 54.1080 96.5608 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 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 36.3971 54.0856 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0.7992 1.4874 2.0251 0.9744 0.8945 6.7465 3.7492 0.9737 2.0569 1.2103 1.1830 6.1176 1.3095 1.3122 1.5411 1.3464 1.3795 16.8258 18.7775 18.8716 5.4811 5.7405 5.7772 6.2047 6.3091 6.3150 6.3533 0.0890 4.2832 0.0266 7.9050 1.5001 1.4629 4.8623 0.6852 2.1829 0.0723 8.0481 0.0093 23.8160 0.1043 0.0031 1.1696 3.9294 1.6869 23.4768 1.4266 0.0878 21.6894 12.8446 5.3662 6.8063 46.6940 2.4817 1.3096 18.6278 30.3259 64.0647 4.7721 9.0751 3.3920 19.1639 250.7405 16.7687 12.6888 99.5525 15.8956 6.0000 126.8112 522.1060 31.2521 43.1515 6.0895 24.7391 18.8120 0.7357 1.6932 7.0159 16 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.52 0.22 0.02 -0.08 -0.57 -0.03 -0.47 0.35 -0.02 -0.01 0.12 0.02 -0.01 0.12 0.02 0.00 -0.02 -0.02 0.00 -0.02 0.00 0.00 -0.04 0.01 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