Gaussian 09 GINC-KIMIK2034 CBGUSER 000274307 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.15209999999996 0 1 AuxInfo=1/0/N:12,7,9,6,8,10,11,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:20SO1O1NNC3CC3CC3C3CHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s7;s7;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25446.inp" -scrdir="/scratch/" chk=000274307.chk nprocshared=4 mem=7GB #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 000274307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 12 12 12 8 9 10 11 10 11 12 8 11 17 7 8 10 9 13 14 15 16 18 19 20 1.7577 1.8381 1.2116 1.214 1.4548 1.4115 1.4885 1.3794 1.4428 1.0238 1.4992 1.3628 1.454 1.5349 1.1117 1.1117 1.1047 1.1047 1.1041 1.1071 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 11 8 8 11 7 7 8 6 6 6 9 9 13 1 1 5 1 1 1 7 7 15 2 2 4 3 3 4 4 4 4 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 11 12 12 11 17 17 8 10 10 9 13 14 13 14 14 5 6 6 7 15 16 15 16 16 4 6 6 4 5 5 18 19 20 19 20 20 93.4664 125.3002 118.4901 116.2067 120.1364 122.1444 117.7192 116.1626 122.0674 121.77 109.3763 109.9452 109.9561 110.9726 110.9701 105.5674 123.4383 113.2337 123.3281 107.761 108.6489 108.6495 111.9837 111.9831 107.725 118.2384 128.3259 113.4355 125.3389 118.6316 116.0291 110.6713 109.6551 110.4517 109.0071 108.5451 108.4612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 11 11 17 17 8 8 17 17 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 13 13 13 14 14 14 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 8 8 8 8 11 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 5 6 7 15 16 2 6 2 6 3 5 3 5 18 19 20 18 19 20 1 6 1 6 3 4 3 4 9 13 14 9 13 14 1 5 1 5 2 4 2 4 1 15 16 1 15 16 1 15 16 179.9971 0.0118 -0.0424 -121.5735 121.4884 179.5397 -0.3167 -1.1148 179.0288 -179.47 0.2772 1.1712 -179.0816 139.8353 19.5444 -99.9324 -40.7601 -161.051 79.4722 179.9192 -0.097 -0.1173 179.8665 179.7067 -0.0584 -0.2584 179.9765 -0.0571 122.0324 -122.1505 179.9358 -57.9747 57.8424 0.025 -179.9603 -179.968 0.0468 0.315 -179.8463 -179.6925 0.1462 0.0604 119.4937 -119.3732 -121.4105 -1.9772 119.1559 121.5433 -119.0235 2.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 4003 LenP2D= 13903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.31D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00236 0.01015 0.01108 0.01316 0.01427 0.01469 0.01612 0.01861 0.03740 0.04196 0.04467 0.04866 0.05123 0.05652 0.07299 0.07489 0.08667 0.09655 0.10551 0.11482 0.14885 0.15655 0.15864 0.16388 0.16791 0.21249 0.21976 0.23783 0.24325 0.24543 0.24942 0.25276 0.26986 0.29480 0.31581 0.31970 0.32393 0.32600 0.32996 0.33176 0.33252 0.33329 0.33530 0.35706 0.36067 0.38514 0.39254 0.43832 0.45297 0.47899 0.51957 0.80151 0.97930 RFO step: Lambda=-2.59419679D-08. 1 2 3 0.00132295 0.00000135 0.00000000 0.00000429 0.00000415 0.00000415 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.43101 3.64022 2.39648 2.38368 2.74249 2.65505 2.79662 2.61063 2.68144 1.93069 2.86033 2.60407 2.74350 2.92860 2.09326 2.08665 2.07813 2.08052 2.08350 2.07795 2.08329 1.54044 2.19001 2.06626 2.02692 2.13677 2.13928 2.00653 2.00503 2.17238 2.10287 1.86864 1.92042 1.94556 1.93412 1.92845 1.86754 2.14142 2.01095 2.13064 1.86666 1.86784 1.85024 1.98398 1.95860 1.92801 2.10418 2.18052 1.99847 2.16411 2.11156 2.00750 1.92245 1.87031 1.92147 1.92814 1.89142 1.93031 -2.94383 0.21760 -0.40627 -2.53837 1.68669 3.12336 -0.01371 -0.01443 3.13169 3.14092 0.00442 -0.00440 -3.14090 2.09404 -0.00412 -2.10434 -1.04410 3.14093 1.04071 -3.12161 -0.00120 0.05908 -3.10369 -3.13305 0.00362 -0.02780 3.10886 -0.36811 1.73510 -2.47906 2.85525 -1.32473 0.74430 0.04936 -3.07254 3.11273 -0.00916 -0.06573 3.07110 -3.12124 0.01560 0.49491 2.55244 -1.52702 -1.59955 0.45798 2.66170 2.61667 -1.60898 0.59474 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00007 0.00000 0.00002 0.00001 0.00004 -0.00002 -0.00004 -0.00003 0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00018 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00032 0.00004 0.00002 -0.00005 -0.00004 0.00001 0.00002 -0.00025 0.00018 0.00004 -0.00041 0.00002 0.00020 0.00000 0.00011 0.00009 0.00011 -0.00013 0.00001 -0.00042 0.00020 0.00005 0.00014 -0.00003 0.00005 0.00002 0.00005 -0.00007 -0.00002 0.00000 0.00001 -0.00005 -0.00002 0.00007 0.00009 -0.00002 -0.00008 0.00107 0.00113 -0.00214 -0.00219 -0.00237 0.00000 0.00007 -0.00010 -0.00003 -0.00004 -0.00004 0.00005 0.00006 0.00107 0.00100 0.00106 0.00098 0.00091 0.00097 0.00000 -0.00006 0.00026 0.00020 0.00004 0.00003 -0.00021 -0.00022 -0.00195 -0.00219 -0.00194 -0.00169 -0.00193 -0.00168 0.00028 0.00033 0.00004 0.00009 -0.00030 -0.00038 -0.00002 -0.00009 0.00262 0.00267 0.00283 0.00285 0.00291 0.00306 0.00267 0.00273 0.00288 -0.00003 0.00006 0.00001 0.00000 -0.00001 0.00005 -0.00003 0.00002 -0.00005 0.00000 0.00006 0.00001 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00007 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00004 0.00000 -0.00012 0.00004 0.00009 0.00003 0.00000 -0.00005 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00010 0.00009 0.00006 0.00012 0.00011 0.00008 -0.00021 -0.00008 -0.00023 -0.00009 0.00006 0.00006 0.00007 0.00007 -0.00012 -0.00008 -0.00008 -0.00011 -0.00007 -0.00006 0.00017 0.00004 0.00015 0.00002 -0.00004 0.00002 -0.00002 0.00004 0.00002 0.00000 0.00000 -0.00005 -0.00007 -0.00007 -0.00001 -0.00003 -0.00003 0.00003 0.00006 0.00002 0.00001 0.00003 0.00003 -0.00007 0.00000 -0.00001 0.00000 0.00005 0.00004 -0.00007 -0.00017 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00030 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00026 0.00018 0.00006 -0.00042 0.00008 0.00019 0.00001 0.00009 0.00006 0.00008 -0.00008 0.00000 -0.00039 0.00019 0.00007 0.00010 -0.00006 0.00009 0.00000 0.00008 -0.00008 -0.00003 0.00005 -0.00001 -0.00007 -0.00003 0.00006 0.00012 -0.00004 -0.00004 0.00108 0.00100 -0.00210 -0.00210 -0.00233 0.00000 0.00001 -0.00008 -0.00006 -0.00003 -0.00003 0.00004 0.00005 0.00117 0.00108 0.00112 0.00110 0.00101 0.00105 -0.00021 -0.00014 0.00003 0.00011 0.00009 0.00009 -0.00014 -0.00014 -0.00207 -0.00227 -0.00202 -0.00180 -0.00200 -0.00175 0.00044 0.00037 0.00019 0.00012 -0.00034 -0.00036 -0.00004 -0.00006 0.00264 0.00268 0.00283 0.00280 0.00283 0.00298 0.00266 0.00270 0.00285 3.43105 3.64028 2.39650 2.38369 2.74253 2.65508 2.79655 2.61063 2.68143 1.93069 2.86038 2.60411 2.74343 2.92843 2.09328 2.08663 2.07812 2.08052 2.08349 2.07794 2.08332 1.54013 2.19006 2.06624 2.02688 2.13675 2.13928 2.00655 2.00477 2.17256 2.10293 1.86823 1.92050 1.94575 1.93412 1.92854 1.86760 2.14150 2.01086 2.13064 1.86627 1.86803 1.85030 1.98408 1.95854 1.92809 2.10417 2.18060 1.99840 2.16408 2.11161 2.00749 1.92239 1.87028 1.92153 1.92827 1.89138 1.93027 -2.94275 0.21861 -0.40836 -2.54047 1.68436 3.12336 -0.01369 -0.01450 3.13163 3.14089 0.00440 -0.00436 -3.14086 2.09521 -0.00304 -2.10322 -1.04299 -3.14124 1.04176 -3.12182 -0.00134 0.05912 -3.10358 -3.13295 0.00371 -0.02794 3.10872 -0.37018 1.73283 -2.48108 2.85345 -1.32672 0.74255 0.04980 -3.07216 3.11292 -0.00904 -0.06607 3.07075 -3.12128 0.01554 0.49755 2.55512 -1.52419 -1.59675 0.46081 2.66469 2.61934 -1.60628 0.59759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.006216 0.001323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.863343e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 12 12 12 8 9 10 11 10 11 12 8 11 17 7 8 10 9 13 14 15 16 18 19 20 1.8156 1.9263 1.2682 1.2614 1.4513 1.405 1.4799 1.3815 1.419 1.0217 1.5136 1.378 1.4518 1.5498 1.1077 1.1042 1.0997 1.101 1.1025 1.0996 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 10 10 11 8 8 11 7 7 8 6 6 6 9 9 13 1 1 5 1 1 1 7 7 15 2 2 4 3 3 4 4 4 4 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 9 11 12 12 11 17 17 8 10 10 9 13 14 13 14 14 5 6 6 7 15 16 15 16 16 4 6 6 4 5 5 18 19 20 19 20 20 88.2605 125.478 118.3879 116.1337 122.4282 122.5715 114.966 114.8796 124.4684 120.4857 107.0654 110.0319 111.4726 110.8169 110.4923 107.002 122.6944 115.2187 122.0768 106.9516 107.0195 106.0108 113.6736 112.2196 110.4667 120.5605 124.9349 114.5041 123.9946 120.9836 115.0212 110.1485 107.1609 110.0924 110.4746 108.3706 110.5986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 9 9 8 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 11 11 17 17 8 8 17 17 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 13 13 13 14 14 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 8 8 8 8 11 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 5 6 7 15 16 2 6 2 6 3 5 3 5 18 19 20 18 19 20 1 6 1 6 3 4 3 4 9 13 14 9 13 14 1 5 1 5 2 4 2 4 1 15 16 1 15 16 1 15 -168.6688 12.4678 -23.2773 -145.4378 96.6401 178.9553 -0.7854 -0.8265 179.4328 179.9616 0.2534 -0.2523 -179.9605 119.9797 -0.236 -120.5695 -59.8223 -180.038 59.6284 -178.8553 -0.0688 3.3852 -177.8283 -179.5104 0.2074 -1.593 178.1248 -21.091 99.4141 -142.0398 163.5938 -75.9012 42.645 2.8279 -176.0433 178.3464 -0.5248 -3.7663 175.9613 -178.8339 0.8937 28.3563 146.2441 -87.4919 -91.6476 26.2402 152.5042 149.9244 -92.1878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.15209999999996 AuxInfo=1/0/N:12,7,9,6,8,10,11,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:20SO1O1NNC3CC3CC3C3CHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s7;s7;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.014169 0.000000 5.056295 4.625439 0.000000 4.509629 2.291799 2.334269 0.000000 2.768458 4.095889 2.287841 2.421058 0.000000 2.614703 2.401464 4.066861 2.431716 2.413615 0.000000 2.730534 3.018304 5.559868 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-0.38508 -0.35373 0.14149 -0.01789 -0.18764 -0.23816 0.31012 -0.03519 0.19166 0.06381 -0.23547 -0.03422 0.20641 -0.09895 -0.01312 0.13676 0.21635 0.16148 -0.03104 0.00776 0.12082 0.40649 -1.60788 -0.04192 0.12737 -0.25376 0.84633 0.42739 0.18333 -0.40907 0.72137 -0.87416 -1.17281 1.07998 0.10755 0.30057 -0.58744 -0.15214 0.06176 0.70645 0.21652 0.05450 0.00424 -0.00954 0.01114 -0.01916 -0.02035 0.01973 0.01562 -0.18069 -0.02001 -0.01212 -0.00964 0.01905 0.04689 0.01254 0.00643 -0.00344 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|20 H 1S|2S 0.74102 1.22738 0.97733 1.00760 1.08508 0.80903 1.78913 1.79703 1.81116 0.21214 0.21061 0.20887 0.58427 0.68951 0.86328 0.27491 0.50710 0.91467 1.13241 0.85926 0.96977 0.83441 1.30741 1.07351 1.03888 0.43345 0.19941 0.37090 1.13243 0.85926 0.97065 0.83210 1.14529 1.21208 1.06067 0.27712 0.34888 0.38041 1.15927 0.83098 0.82849 0.71748 0.96879 0.94839 1.14692 0.12523 0.06550 0.44501 1.15912 0.83115 0.82432 0.73428 0.95477 0.99251 1.17992 0.04590 0.19266 0.45583 1.17418 0.81408 0.74239 0.34595 0.89447 0.88224 0.88361 -0.00110 -0.19056 0.23555 1.17422 0.81423 0.72391 0.62896 0.83849 0.90130 0.94855 0.06223 0.09299 0.24061 1.17433 0.81393 0.74850 0.59479 0.85039 0.93847 0.81479 -0.00417 0.10799 0.24458 1.17428 0.81420 0.72049 0.78781 0.91780 0.78265 0.96732 0.14822 0.07495 0.30833 1.17446 0.81394 0.79080 0.19558 0.88126 0.87261 0.77166 0.06960 0.09282 0.15908 1.17441 0.81435 0.78935 0.13858 0.85314 0.86803 0.80081 0.07481 0.15481 0.15162 1.17424 0.81440 0.73379 0.70122 0.78342 0.94158 0.96263 0.09349 0.17406 0.22338 0.50796 0.24032 0.50800 0.24031 0.51048 0.20433 0.51048 0.20437 0.48283 0.17305 0.50635 0.24036 0.50156 0.23075 0.50974 0.24428 3.4441 -0.7396 -0.0378 3.5228 -70.6745 -84.5583 -76.6096 -2.6716 -0.1520 0.2965 6.6063 -7.2775 0.6712 -2.6716 -0.1520 0.2965 -15.9630 -9.2224 6.2288 -9.4476 53.1435 -0.7847 -20.4088 13.1250 2.5135 -1.3306 -1892.5761 -947.4462 -99.4491 37.7905 24.4031 97.3584 6.5898 19.6952 7.2882 -541.4865 -341.3198 -171.1139 6.0179 10.4289 40.1484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.15209999999996 AuxInfo=1/0/N:12,7,9,6,8,10,11,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:20SO1O1NNC3CC3CC3C3CHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s7;s7;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.117714 0.000000 5.145569 4.718525 0.000000 4.570487 2.363459 2.355180 0.000000 2.813300 4.116365 2.333956 2.381989 0.000000 2.706917 2.413411 4.135162 2.441643 2.414411 0.000000 2.802365 3.042698 5.638130 3.880577 3.743922 1.513622 0.000000 1.815613 3.638327 3.597527 2.756101 1.381487 1.378014 2.438240 0.000000 1.926320 4.482779 6.171931 4.863523 3.964284 2.463647 1.549750 2.606689 0.000000 4.088134 1.268162 3.698632 1.451264 2.849350 1.451796 2.624137 2.456936 3.848903 0.000000 4.145146 3.671073 1.261388 1.404992 1.418959 2.874351 4.379601 2.454447 4.981054 2.539099 0.000000 6.050380 2.807578 2.776551 1.479910 3.727569 3.805392 5.134172 4.235827 6.251649 2.517645 2.448639 0.000000 3.294285 3.293908 6.080760 4.297966 4.264955 2.160259 1.107706 3.030881 2.202019 3.046052 4.846476 5.467551 0.000000 3.742120 2.882522 6.219465 4.244555 4.521566 2.175762 1.104206 3.298819 2.195256 2.860742 4.967789 5.319591 1.778086 0.000000 2.481960 5.274170 7.107008 5.810269 4.859596 3.385713 2.231517 3.514509 1.099697 4.745456 5.925255 7.187669 2.429772 2.796069 0.000000 2.468349 4.822674 6.478976 5.211575 4.347101 2.968653 2.214561 3.096374 1.100962 4.235998 5.325836 6.555226 3.090533 2.428418 1.807800 0.000000 2.988394 5.136685 2.504508 3.288025 1.021675 3.347702 4.552628 2.114715 4.499271 3.870212 2.069071 4.512346 5.060873 5.381687 5.321341 4.836681 0.000000 6.508936 3.558893 2.756661 2.128331 4.061983 4.437044 5.775048 4.725431 6.888625 3.243915 2.737325 1.102540 5.953301 6.085185 7.761237 7.312676 4.733617 0.000000 6.462391 2.260483 3.849865 2.087957 4.469782 3.944828 5.056090 4.691730 6.342206 2.504573 3.349228 1.099605 5.323515 5.051415 7.233544 6.634876 5.353885 1.809108 0.000000 6.514374 3.572500 2.750362 2.127544 4.059692 4.433369 5.800317 4.722190 6.788291 3.246850 2.735018 1.102431 6.281874 5.922116 7.793456 6.942916 4.719470 1.788041 1.810376 0.000000 1.4304379 0.6504418 0.4526987 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3993 LenP2D= 13855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -928.515265948819 -927.597303712034 0.917962236785 -928.293228185147 -0.695924473114 -928.778254863877 -0.485026678730 -928.762512639313 0.015742224564 -928.804356133446 -0.041843494133 -928.841313308409 -0.036957174963 -928.842189818092 -0.000876509683 -928.842307027423 -0.000117209332 -928.842330229438 -0.000023202015 -928.842332971815 -0.000002742377 -928.842418893957 -0.000085922142 -928.842419147099 -0.000000253141 -928.842419098458 0.000000048640 -928.842419181524 -0.000000083066 -928.842419194079 -0.000000012556 -928.842419194484 -0.000000000404 -928.842419194512 -0.000000000028 -928.842419194500 0.000000000012 -928.842419195 19 9.259195269613e+02 -3.786675856471e+03 1.131510001047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35502183e+00 -2.90969959e-01 -1.48673175e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.015001513 -0.043013697 0.000803655 0.000932073 0.080108210 -0.002161487 -0.058746908 -0.034215059 0.002530300 -0.004608814 -0.010662458 -0.000998582 0.000820169 0.015016762 -0.000344484 -0.009801415 0.017074294 -0.000229635 -0.002701450 0.021874707 -0.000562316 -0.010399631 0.001061444 0.000293678 0.019293965 0.014099286 -0.000792790 -0.000534174 -0.074108159 0.001913727 0.052619049 0.022130921 -0.002217502 -0.000577542 0.002580174 -0.002683524 0.000182646 -0.001677439 0.002756382 0.000069276 -0.001811484 -0.002663521 -0.002126967 -0.001826794 0.001536354 -0.002216360 -0.001902152 -0.001336479 -0.004552824 0.002953769 0.000002632 0.003166473 -0.002042386 0.001479787 0.004401000 -0.004959429 0.001993703 -0.000220080 -0.000680512 0.000680102 0.080108210 0.019980730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -928.857421729124 -928.857468477971 -0.000046748847 -928.857468198658 0.000000279313 -928.857489178794 -0.000020980136 -928.857487832386 0.000001346408 -928.857489538742 -0.000001706356 -928.857489526949 0.000000011793 -928.857489546841 -0.000000019892 -928.857489548464 -0.000000001623 -928.857489548634 -0.000000000170 -928.857489548639 -0.000000000005 -928.857489548650 -0.000000000011 -928.857489549 12 9.253884577783e+02 -3.770732110607e+03 1.123809231611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 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 -88.124528 -18.754660 -18.745739 -14.077537 -14.063101 -10.051872 -10.017676 -10.005965 -9.959518 -9.932423 -9.932195 -9.926649 -7.725537 -5.748723 -5.744011 -5.734688 -0.992516 -0.954572 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2.267674 2.200820 2.529973 2.965988 3.230010 2.098621 2.368551 2.329918 2.465762 2.313051 2.357988 2.481178 2.602424 2.624788 2.597038 2.841668 2.603807 2.961042 2.720570 2.911142 3.011163 2.866301 2.808432 3.063661 2.812854 2.941973 2.772832 2.536064 2.842493 2.553393 2.901891 2.714435 2.703121 2.792234 2.837776 2.782257 3.862531 3.992935 5.157153 5.196850 13.840501 13.884417 13.872955 29.776915 57.404101 57.398383 57.405939 57.398880 57.395911 57.389907 57.391827 80.074152 80.074008 105.845169 105.843523 495.264121 9.253884577783D+02 PT2313.800S 2018-03-12T11:44:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N N C C C C C C C H H H H H H H H 0.289875 -0.219415 -0.218894 -0.236054 -0.370453 0.219194 -0.425502 -0.283603 -0.696048 0.178191 0.180085 -0.602214 0.251723 0.251690 0.285199 0.285149 0.344113 0.253298 0.267694 0.245974 0.00000 -10.05187 -10.01768 -10.00597 -9.95952 -9.93242 -9.93220 -9.92665 -7.72554 -5.74872 -5.74401 -5.73469 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-0.08020 0.00945 -0.36814 0.59782 -0.06684 -0.18002 0.25185 0.18771 0.21602 -0.27565 0.13334 -0.39543 -0.15985 -0.14183 -0.20465 -0.11392 0.07796 -0.20409 0.09203 0.36501 0.01131 0.26410 -0.21540 -0.06371 0.17385 -0.74313 1.08932 0.64023 -0.64305 -0.31303 -0.32561 -0.94555 -0.33474 0.54186 -0.08935 1.85741 -0.02928 0.54009 -0.40347 -0.24954 -0.40847 -0.10704 0.01477 0.49329 0.28876 0.00732 -0.00018 -0.00110 -0.00112 -0.02914 -0.02036 0.02225 0.01612 -0.14273 -0.09843 -0.02103 -0.01568 0.02110 0.04254 0.02317 0.00452 -0.00553 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|20 H 1S|2S 0.74107 1.22731 0.97833 1.00718 1.08878 0.83964 1.78827 1.79596 1.81057 0.21253 0.21118 0.20919 0.56852 0.66955 0.85243 0.30365 0.53555 0.90820 1.13252 0.85917 0.97344 0.86073 1.30620 1.02776 1.04057 0.45129 0.21925 0.38822 1.13252 0.85918 0.97394 0.85671 1.10874 1.20734 1.06321 0.28942 0.36836 0.39560 1.15926 0.83099 0.82885 0.70888 0.97566 0.95477 1.13885 0.11774 0.06082 0.43641 1.15910 0.83115 0.82480 0.73282 0.96224 1.00265 1.17094 0.03157 0.19722 0.44755 1.17423 0.81409 0.74417 0.36211 0.89511 0.87848 0.86575 -0.03206 -0.21156 0.23326 1.17425 0.81424 0.72491 0.64139 0.83216 0.90238 0.94378 0.07067 0.10525 0.22231 1.17441 0.81397 0.74529 0.61617 0.83091 0.92650 0.80512 0.00600 0.09880 0.24084 1.17440 0.81417 0.72476 0.78603 0.91340 0.74440 0.95628 0.15818 0.09876 0.29801 1.17452 0.81396 0.78737 0.24019 0.87185 0.85933 0.76342 0.08293 0.08195 0.17142 1.17444 0.81438 0.78919 0.14926 0.85127 0.85837 0.79776 0.06921 0.16537 0.16012 1.17423 0.81436 0.73555 0.70356 0.78327 0.94764 0.96292 0.08275 0.17895 0.21689 0.50929 0.24084 0.50698 0.23561 0.51027 0.21807 0.51099 0.19516 0.48390 0.16758 0.50843 0.24182 0.50311 0.22518 0.50840 0.24231 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N N C C C C C C C H H H H H H H H 0.252108 -0.259165 -0.255020 -0.212232 -0.360032 0.276419 -0.431341 -0.258001 -0.668379 0.153058 0.170645 -0.600118 0.249871 0.257408 0.271660 0.293851 0.348528 0.249748 0.271705 0.249288 0.00000 1.46979441e+00 -3.78156452e-01 3.03426159e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7358 -0.9612 0.0771 3.8583 -71.4289 -85.5864 -76.9585 -2.9364 0.5467 0.4700 6.5624 -7.5952 1.0328 -2.9364 0.5467 0.4700 -12.5629 -11.0604 16.5888 -6.8520 53.1472 4.1729 -21.6615 12.3136 5.2971 -3.2513 -1909.8076 -975.4406 -112.1320 33.9262 58.3301 97.1278 2.2428 62.2783 -8.8895 -547.6895 -349.2150 -179.3212 1.0378 21.9835 40.5157 0 -928.8574895 5.101E-9 1.691E-5 4.8789706,-5.6468173,0.7678468,-2.1831355,0.4064619,0.3494181 C01 [X(C7H8N2O2S1)] 1.4697944 -0.3781565 0.0303426 @ -0.000022812 -0.000006047 -0.000031160 -0.000008907 0.000019994 0.000010829 -0.000010732 -0.000001497 -0.000013748 -0.000014242 0.000012882 -0.000010163 -0.000013913 0.000010168 -0.000011466 -0.000036889 -0.000001537 0.000032156 0.000000972 0.000001792 -0.000046906 0.000044254 -0.000001972 -0.000007974 -0.000002257 -0.000002563 0.000050476 0.000026504 -0.000002894 0.000013726 0.000013171 -0.000037421 -0.000001135 0.000023932 0.000001692 0.000002983 -0.000000529 0.000014153 0.000012224 0.000004832 0.000003386 0.000002020 -0.000002863 0.000016851 0.000010595 -0.000004957 0.000001287 -0.000002749 0.000004072 -0.000001476 -0.000019143 0.000002353 -0.000008102 -0.000000289 0.000002935 -0.000004908 0.000007201 -0.000004922 -0.000013789 0.000002522 176.15209999999996 AuxInfo=1/0/N:12,7,9,6,8,10,11,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:20SO1O1NNC3CC3CC3C3CHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s7;s7;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000274307 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.15209999999996 0 1 AuxInfo=1/0/N:12,7,9,6,8,10,11,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:20SO1O1NNC3CC3CC3C3CHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s7;s7;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26464.inp" -scrdir="/scratch/" chk=000274307-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000141 0.000035 0.010868 0.002593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.899942e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.6769401777 144 332 144 48 48 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.15209999999996 AuxInfo=1/0/N:12,7,9,6,8,10,11,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:20SO1O1NNC3CC3CC3C3CHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s7;s7;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.117714 0.000000 5.145568 4.718525 0.000000 4.570488 2.363458 2.355180 0.000000 2.813300 4.116365 2.333956 2.381989 0.000000 2.706917 2.413411 4.135162 2.441644 2.414411 0.000000 2.802365 3.042698 5.638129 3.880577 3.743922 1.513622 0.000000 1.815614 3.638326 3.597527 2.756101 1.381487 1.378014 2.438239 0.000000 1.926320 4.482778 6.171931 4.863523 3.964284 2.463646 1.549750 2.606689 0.000000 4.088134 1.268162 3.698631 1.451264 2.849350 1.451797 2.624137 2.456935 3.848903 0.000000 4.145146 3.671073 1.261387 1.404993 1.418959 2.874352 4.379601 2.454447 4.981055 2.539099 0.000000 6.050381 2.807578 2.776551 1.479910 3.727570 3.805393 5.134172 4.235827 6.251650 2.517645 2.448640 0.000000 3.294285 3.293908 6.080760 4.297966 4.264956 2.160259 1.107707 3.030881 2.202018 3.046053 4.846476 5.467552 0.000000 3.742120 2.882522 6.219465 4.244555 4.521566 2.175761 1.104206 3.298818 2.195255 2.860742 4.967789 5.319592 1.778086 0.000000 2.481960 5.274170 7.107007 5.810269 4.859596 3.385713 2.231517 3.514509 1.099697 4.745456 5.925256 7.187669 2.429771 2.796069 0.000000 2.468348 4.822674 6.478975 5.211575 4.347101 2.968653 2.214561 3.096375 1.100963 4.235999 5.325837 6.555227 3.090533 2.428418 1.807800 0.000000 2.988394 5.136685 2.504507 3.288025 1.021674 3.347702 4.552627 2.114715 4.499271 3.870211 2.069070 4.512346 5.060873 5.381686 5.321341 4.836681 0.000000 6.508937 3.558894 2.756661 2.128332 4.061984 4.437044 5.775048 4.725431 6.888625 3.243916 2.737325 1.102540 5.953302 6.085185 7.761237 7.312676 4.733617 0.000000 6.462391 2.260483 3.849865 2.087957 4.469782 3.944828 5.056089 4.691729 6.342205 2.504573 3.349227 1.099604 5.323515 5.051415 7.233544 6.634876 5.353884 1.809108 0.000000 6.514374 3.572500 2.750362 2.127544 4.059693 4.433369 5.800316 4.722189 6.788291 3.246849 2.735018 1.102431 6.281874 5.922116 7.793456 6.942917 4.719469 1.788042 1.810375 0.000000 C7H8N2O2S 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 0 176.15209999999996 AuxInfo=1/0/N:12,7,9,6,8,10,11,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,10.1,11.1/rA:20SO1O1NNC3CC3CC3C3CHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s2s4s6;s3s4s5;s4;s7;s7;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.4304379 0.6504418 0.4526987 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= 4278 NPrTT= 21596 LenC2= 3993 LenP2D= 13855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.34D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -928.515606669773 -927.379991089854 1.135615579919 -928.223514541918 -0.843523452065 -928.778347977102 -0.554833435183 -928.754431235056 0.023916742045 -928.778226163312 -0.023794928255 -928.855029245809 -0.076803082497 -928.857146213819 -0.002116968010 -928.857377522157 -0.000231308338 -928.857468070876 -0.000090548719 -928.857475191643 -0.000007120767 -928.857489471506 -0.000014279863 -928.857489545506 -0.000000073999 -928.857489504664 0.000000040842 -928.857489662274 -0.000000157610 -928.857489687460 -0.000000025186 -928.857489688507 -0.000000001047 -928.857489688721 -0.000000000214 -928.857489688716 0.000000000005 -928.857489688721 -0.000000000005 -928.857489689 20 9.253884301956e+02 -3.770731897086e+03 1.123809037024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-15 1.59D-09 XBig12= 3.61D+02 1.20D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 1.69D+02 2.10D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 7.05D-01 1.21D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 6.41D-04 3.15D-03. 48 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 1.71D-07 5.22D-05. 11 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 1.74D-11 7.25D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 3.67D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 301 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.438 1.286 126.672 -0.162 0.911 57.163 255.863 -8.582 317.862 -2.145 3.962 89.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT694.500S 2018-03-12T11:47:44.000+01:00 -88.12453 -18.75466 -18.74575 -14.07753 -14.06311 -10.05187 -10.01768 -10.00596 -9.95952 -9.93242 -9.93219 -9.92665 -7.72554 -5.74872 -5.74401 -5.73469 -0.99252 -0.95458 -0.90765 -0.86227 -0.80092 -0.71406 -0.69310 -0.65836 -0.61090 -0.58418 -0.57388 -0.52282 -0.51086 -0.45223 -0.43666 -0.42979 -0.40418 -0.39450 -0.38471 -0.37633 -0.37050 -0.36410 -0.35523 -0.34281 -0.34057 -0.33024 -0.31798 -0.24709 -0.24411 -0.23683 -0.21651 -0.20322 -0.07564 -0.05125 -0.04029 0.00365 0.05040 0.05183 0.07765 0.09067 0.09733 0.10756 0.12744 0.13818 0.14327 0.15445 0.17274 0.17500 0.17709 0.20461 0.20489 0.21383 0.21867 0.23364 0.25321 0.25515 0.26791 0.27612 0.28632 0.28925 0.29442 0.31015 0.32684 0.33957 0.34989 0.36013 0.37346 0.38119 0.39472 0.40717 0.44033 0.47391 0.47880 0.50028 0.50867 0.51647 0.53426 0.54667 0.56863 0.57987 0.59686 0.61369 0.64279 0.66816 0.71864 0.76970 0.77186 0.78670 0.80722 0.80981 0.83026 0.86925 0.88637 0.90926 0.92547 0.92998 0.94077 0.98164 1.02644 1.04347 1.07190 1.07759 1.09638 1.14200 1.16134 1.17925 1.22145 1.31250 1.39802 1.41120 1.65878 1.69746 5.08835 5.11014 5.17731 7.42052 22.30189 22.39536 22.51971 22.54832 22.56664 22.61999 22.70165 31.45066 31.47696 41.53569 41.55749 191.67691 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 S O O N N C C C C C C C H H H H H H H H 0.252168 -0.259097 -0.255016 -0.212138 -0.359912 0.276738 -0.431350 -0.258267 -0.668370 0.152753 0.170558 -0.600196 0.249856 0.257402 0.271664 0.293855 0.348512 0.249773 0.271738 0.249327 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 O N N C C C C C C C 0.252168 -0.259097 -0.255016 -0.212138 -0.011400 0.276738 0.075908 -0.258267 -0.102850 0.152753 0.170558 0.170642 0.00000 1.50537953e+00 -1.55923142e-01 1.15519728e-01 1.49438437e+02 1.28627084e+00 1.26672437e+02 -1.62239755e-01 9.10664189e-01 5.71625738e+01 -9.4946 -6.9319 -0.0008 0.0017 0.0019 9.4366 91.4277 101.9805 115.3861 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 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 91.4220 101.9800 115.3582 135.1518 161.3299 238.2424 261.6661 294.6565 328.0893 353.9933 385.2119 423.2457 508.5044 547.3701 563.7104 597.8671 616.5528 648.8570 695.0732 717.6351 737.9882 838.1024 847.3513 951.8495 972.1564 991.9414 1019.8910 1122.5135 1129.4423 1131.6156 1170.7896 1231.2022 1237.7256 1248.7604 1274.0480 1314.6030 1366.1603 1424.6395 1450.6832 1457.8678 1465.3708 1477.5263 1478.4553 1587.3796 1626.6926 1653.4419 2988.1253 3010.4013 3048.0859 3063.7121 3101.8019 3136.8860 3138.6744 3560.3946 3.0709 5.0008 1.1221 3.7500 3.6657 6.0149 3.8961 4.2314 3.8888 9.0320 7.6997 7.3858 6.9573 11.6502 6.0879 1.3142 4.6908 5.2344 3.3933 5.7605 7.5244 2.3291 3.3474 3.5373 2.6800 1.6216 2.8525 2.1034 1.6201 1.3770 1.4647 2.4369 2.2439 2.2159 1.3691 2.2404 2.9850 1.3364 1.0927 2.3583 1.1013 1.0837 1.0779 8.3863 9.9756 6.7097 1.0650 1.0330 1.0653 1.0899 1.1022 1.1093 1.1020 1.0783 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