Gaussian 09 GINC-KIMIK2021 CBGUSER 000016177 EM64L-G09RevD.01 21-Apr-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 310.23949999999985 0 1 AuxInfo=1/0/N:20,19,16,15,11,18,12,14,13,17,10,3,5,8,9,4,6,7,2,1/E:(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,17.1,18.1/rA:29SSOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;s11;s10s12;s1;s11s14;s11;s3s13s14;s2s16;s12;s18s19;s15;s16;s19;s20;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10231.inp" -scrdir="/scratch/" chk=000016177.chk nprocshared=4 mem=7GB #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 000016177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 2 3 3 4 5 10 10 10 11 11 11 12 12 13 14 14 15 16 16 18 19 19 20 4 6 7 14 5 8 9 18 17 27 28 29 13 25 26 12 15 16 13 19 17 15 17 21 18 22 20 20 23 24 1.6341 1.4545 1.4536 1.7497 1.6349 1.4546 1.4556 1.7463 1.3651 0.97 0.9861 0.9862 1.4187 1.01 1.0087 1.4154 1.4044 1.4044 1.4044 1.4044 1.3952 1.395 1.3918 1.0876 1.3951 1.0882 1.3917 1.3952 1.0853 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 6 6 7 5 5 5 8 8 9 17 1 2 13 13 25 12 12 15 11 11 13 10 10 12 1 1 15 11 11 14 11 11 18 3 3 13 2 2 16 12 12 20 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 14 7 14 14 8 9 18 9 18 18 27 28 29 25 26 26 15 16 16 13 19 19 12 17 17 15 17 17 14 21 21 18 22 22 13 14 14 16 20 20 20 23 23 19 24 24 107.0538 108.1879 105.0979 120.8052 107.8539 106.8172 108.0857 106.9596 105.2143 120.6636 106.9443 107.9851 109.6623 115.3989 115.3816 120.5689 121.5837 117.119 119.2709 119.2749 121.4542 119.2713 119.2765 121.4522 120.8832 118.4318 120.685 118.9717 120.9836 120.0447 120.6876 118.6704 120.6418 120.6792 119.2592 120.0601 120.046 119.9135 120.0405 119.9883 119.9651 120.0466 120.6729 122.9255 116.4016 120.0499 121.3101 118.6384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 6 7 14 4 4 6 6 7 7 8 9 18 5 5 8 8 9 9 27 27 25 25 26 26 15 15 16 16 12 12 16 16 12 12 15 15 11 11 19 19 11 11 13 13 10 10 12 12 1 1 17 17 1 1 15 15 11 11 22 22 2 2 16 16 12 12 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 14 14 14 14 14 14 5 5 5 18 18 18 18 18 18 17 17 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 19 19 19 19 17 17 17 17 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 28 28 28 15 17 15 17 15 17 29 29 29 16 20 16 20 16 20 13 14 12 17 12 17 13 19 13 19 14 21 14 21 18 22 18 22 10 17 10 17 20 23 20 23 3 14 3 14 11 21 11 21 3 13 3 13 2 20 2 20 19 24 19 24 18 24 18 24 -52.7553 175.5908 61.7586 -110.0026 69.9905 3.9525 -176.0545 135.2084 -44.7985 175.8014 -52.8614 61.8137 -90.0261 90.0039 155.1915 -24.7786 23.9346 -156.0354 -21.8933 158.0914 166.0223 -13.9656 -3.917 176.0951 0.0027 -179.9906 179.9953 0.002 0.0061 179.8454 -179.9864 -0.147 -0.0059 179.5358 179.9865 -0.4718 -179.9962 -0.0085 -0.0031 179.9846 0.0036 179.9662 -179.9896 -0.0269 -0.0217 179.9936 179.9904 0.0057 179.9841 0.1479 -0.0091 -179.8453 0.0254 -179.9898 -179.9816 0.0032 -179.9658 0.0042 0.4962 -179.5338 179.9715 -0.4924 0.0014 179.5375 -0.0053 -179.5537 -179.9704 0.4812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54401 LenC2= 8972 LenP2D= 28438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.88D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00416 0.00920 0.01160 0.01470 0.01580 0.01720 0.01765 0.01908 0.01991 0.02004 0.02006 0.02063 0.02088 0.02096 0.02099 0.02151 0.02160 0.02177 0.02204 0.02461 0.05674 0.09816 0.10509 0.12021 0.12310 0.13127 0.15589 0.15949 0.15991 0.16002 0.16024 0.16038 0.16086 0.16242 0.17068 0.18666 0.19463 0.20101 0.22450 0.22498 0.23324 0.23908 0.24298 0.24868 0.24955 0.25007 0.25180 0.26108 0.27238 0.28032 0.30825 0.31430 0.35036 0.35104 0.35229 0.35402 0.37913 0.41239 0.41680 0.42504 0.42721 0.44480 0.44988 0.45509 0.45885 0.45904 0.46289 0.46612 0.46752 0.47840 0.50012 0.50247 0.50678 0.51813 0.52501 0.58166 0.81270 0.89035 0.93295 0.94020 RFO step: Lambda=-3.61044783D-07. 1 2 3 0.00173795 0.00000294 0.00000000 0.00000309 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.48586 3.04116 3.10546 3.50472 3.51322 3.05845 3.05690 3.52785 2.62191 1.92518 1.89461 1.89294 2.60983 1.92579 1.91602 2.74955 2.68976 2.70919 2.72291 2.71382 2.69314 2.63613 2.68889 2.06664 2.61495 2.06998 2.68642 2.63370 2.06890 2.06642 1.90116 1.88274 1.69951 2.08406 1.98295 1.87234 1.88849 1.90032 1.66864 2.10748 1.92488 1.92245 1.93444 1.88472 1.87788 2.05455 2.14090 2.08731 2.10406 2.08119 2.09793 2.08582 2.07258 2.12476 2.16435 2.03225 2.08659 2.04765 2.06476 2.17071 2.05381 2.11348 2.11581 2.06946 2.10365 2.10998 2.01693 2.20096 2.06520 2.05738 2.05884 2.16687 2.12322 2.10283 2.05713 2.05300 2.10092 2.12907 1.00973 -1.27658 3.07141 -1.46945 1.66091 0.52772 -2.62510 2.87001 -0.28281 -1.11061 1.20970 -3.09187 -1.65246 1.50343 2.67993 -0.44738 0.31069 -2.81662 -3.00162 0.12461 -3.13904 0.00209 -0.02899 3.11214 0.02170 -3.12666 -3.12351 0.01132 -0.01344 -3.14121 3.13181 0.00403 -0.00788 -3.13464 3.13011 0.00335 3.12465 -0.01646 -0.00997 3.13210 -0.00885 3.12800 3.12582 -0.02051 -0.01006 -3.13754 3.13110 0.00361 3.12975 -0.02568 0.00014 3.12790 0.03267 -3.12468 -3.12101 0.00483 -3.12459 0.00175 0.00212 3.12846 3.12724 0.00596 0.00091 -3.12037 0.00276 3.12370 -3.13421 -0.01328 0.00000 0.00010 -0.00020 0.00008 0.00005 -0.00013 0.00002 0.00006 -0.00011 0.00001 -0.00005 -0.00004 -0.00008 -0.00003 -0.00002 0.00006 -0.00011 0.00002 -0.00007 0.00009 0.00005 0.00005 0.00001 0.00001 -0.00003 0.00001 0.00006 -0.00006 0.00001 0.00000 -0.00003 -0.00007 0.00005 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00007 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00008 -0.00005 0.00003 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00013 0.00030 -0.00004 0.00020 -0.00004 0.00004 0.00018 0.00015 -0.00006 0.00012 -0.00014 -0.00011 -0.00008 0.00001 -0.00008 0.00018 -0.00021 0.00009 -0.00013 0.00021 0.00033 0.00010 -0.00009 0.00003 0.00000 0.00004 0.00013 -0.00011 0.00002 0.00001 -0.00016 -0.00046 0.00033 0.00036 -0.00006 -0.00006 0.00017 -0.00045 0.00056 0.00014 -0.00036 0.00003 0.00013 0.00002 0.00003 -0.00019 -0.00003 0.00025 0.00004 -0.00009 0.00005 0.00005 0.00000 -0.00005 0.00017 -0.00003 -0.00015 0.00019 -0.00016 -0.00004 0.00001 0.00006 -0.00008 0.00006 0.00007 -0.00014 0.00004 -0.00013 0.00008 0.00005 -0.00005 0.00000 0.00001 -0.00008 0.00007 0.00002 -0.00007 0.00004 -0.00300 -0.00301 -0.00296 0.00004 -0.00099 0.00002 -0.00101 0.00042 -0.00060 -0.00009 -0.00012 0.00003 0.00176 0.00177 0.00142 0.00143 0.00152 0.00153 -0.00082 -0.00143 -0.00058 -0.00136 0.00191 0.00113 -0.00005 -0.00004 -0.00008 -0.00008 -0.00032 -0.00052 -0.00028 -0.00049 -0.00010 -0.00005 -0.00014 -0.00008 -0.00031 0.00050 -0.00031 0.00049 0.00011 0.00028 0.00011 0.00029 -0.00038 0.00018 -0.00113 -0.00057 -0.00085 -0.00064 0.00024 0.00045 0.00193 0.00130 0.00082 0.00020 0.00028 0.00027 0.00023 0.00022 -0.00025 -0.00018 -0.00023 -0.00016 0.00004 -0.00003 -0.00014 -0.00021 -0.00004 0.00004 -0.00025 0.00001 0.00003 -0.00015 -0.00005 0.00001 -0.00009 -0.00007 0.00002 0.00002 -0.00008 -0.00006 0.00004 0.00002 -0.00007 -0.00001 -0.00003 0.00005 -0.00007 0.00005 0.00005 0.00000 -0.00006 0.00000 0.00004 -0.00002 0.00000 0.00001 -0.00022 -0.00003 0.00006 0.00004 0.00005 0.00010 0.00014 -0.00010 0.00005 0.00001 -0.00007 -0.00002 -0.00011 -0.00020 -0.00015 0.00027 -0.00007 -0.00017 -0.00006 0.00002 0.00004 0.00003 -0.00011 0.00008 0.00000 0.00000 0.00000 -0.00020 0.00030 -0.00010 0.00009 0.00000 -0.00008 0.00010 -0.00017 0.00007 -0.00012 0.00008 0.00004 0.00006 0.00004 -0.00010 0.00008 0.00002 -0.00009 0.00001 -0.00006 0.00006 -0.00280 -0.00266 -0.00279 0.00078 0.00087 0.00057 0.00066 0.00076 0.00085 0.00030 0.00034 0.00032 0.00086 0.00087 0.00070 0.00071 0.00076 0.00077 -0.00049 -0.00064 0.00051 0.00085 0.00145 0.00179 0.00004 -0.00002 -0.00003 -0.00009 0.00018 -0.00017 0.00025 -0.00010 0.00008 -0.00002 0.00001 -0.00009 0.00009 -0.00026 0.00015 -0.00020 0.00008 0.00037 0.00002 0.00031 -0.00020 -0.00006 0.00013 0.00026 -0.00008 0.00026 -0.00018 0.00016 0.00002 -0.00013 0.00011 -0.00004 -0.00005 -0.00006 0.00005 0.00004 0.00004 -0.00027 0.00005 -0.00026 -0.00006 0.00026 -0.00034 -0.00003 -0.00018 0.00034 -0.00028 0.00020 0.00000 -0.00010 0.00014 0.00017 -0.00016 0.00005 -0.00012 -0.00009 -0.00016 -0.00004 -0.00004 0.00020 -0.00027 0.00009 -0.00016 0.00026 0.00026 0.00014 -0.00003 0.00003 -0.00006 0.00004 0.00017 -0.00014 0.00002 0.00002 -0.00038 -0.00050 0.00040 0.00040 -0.00001 0.00004 0.00031 -0.00055 0.00061 0.00015 -0.00043 0.00001 0.00002 -0.00018 -0.00012 0.00009 -0.00009 0.00009 -0.00002 -0.00007 0.00009 0.00008 -0.00011 0.00003 0.00017 -0.00003 -0.00015 -0.00001 0.00014 -0.00015 0.00011 0.00006 -0.00016 0.00016 -0.00009 -0.00007 -0.00008 -0.00006 0.00012 0.00011 -0.00001 -0.00010 0.00009 -0.00006 -0.00002 0.00004 -0.00013 0.00010 -0.00580 -0.00568 -0.00575 0.00082 -0.00012 0.00059 -0.00034 0.00119 0.00025 0.00021 0.00022 0.00035 0.00262 0.00264 0.00212 0.00214 0.00229 0.00231 -0.00131 -0.00207 -0.00007 -0.00052 0.00336 0.00291 -0.00001 -0.00007 -0.00011 -0.00017 -0.00014 -0.00069 -0.00004 -0.00058 -0.00002 -0.00008 -0.00012 -0.00018 -0.00022 0.00023 -0.00016 0.00030 0.00019 0.00066 0.00013 0.00060 -0.00058 0.00012 -0.00100 -0.00030 -0.00093 -0.00038 0.00006 0.00061 0.00194 0.00117 0.00093 0.00016 0.00023 0.00021 0.00028 0.00026 -0.00021 -0.00045 -0.00019 -0.00043 -0.00002 0.00022 -0.00048 -0.00023 3.48568 3.04150 3.10518 3.50492 3.51321 3.05834 3.05704 3.52802 2.62175 1.92523 1.89449 1.89285 2.60967 1.92574 1.91598 2.74974 2.68949 2.70928 2.72275 2.71408 2.69341 2.63628 2.68886 2.06667 2.61489 2.07002 2.68658 2.63356 2.06892 2.06645 1.90078 1.88224 1.69990 2.08447 1.98294 1.87238 1.88880 1.89977 1.66925 2.10763 1.92446 1.92247 1.93447 1.88454 1.87776 2.05463 2.14081 2.08741 2.10405 2.08112 2.09801 2.08591 2.07247 2.12479 2.16452 2.03222 2.08644 2.04764 2.06490 2.17057 2.05392 2.11354 2.11565 2.06962 2.10356 2.10991 2.01686 2.20090 2.06532 2.05749 2.05883 2.16677 2.12330 2.10277 2.05711 2.05304 2.10079 2.12917 1.00393 -1.28225 3.06566 -1.46863 1.66079 0.52832 -2.62544 2.87120 -0.28256 -1.11041 1.20992 -3.09153 -1.64984 1.50607 2.68205 -0.44523 0.31297 -2.81431 -3.00293 0.12254 -3.13912 0.00157 -0.02563 3.11505 0.02169 -3.12672 -3.12362 0.01115 -0.01357 3.14129 3.13177 0.00345 -0.00790 -3.13472 3.12999 0.00317 3.12443 -0.01623 -0.01013 3.13239 -0.00866 3.12866 3.12595 -0.01992 -0.01063 -3.13742 3.13010 0.00331 3.12882 -0.02606 0.00021 3.12851 0.03461 -3.12351 -3.12008 0.00499 -3.12436 0.00196 0.00240 3.12872 3.12703 0.00551 0.00073 -3.12080 0.00274 3.12392 -3.13468 -0.01351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000037 0.008907 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.643088e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 2 3 3 4 5 10 10 10 11 11 11 12 12 13 14 14 15 16 16 18 19 19 20 4 6 7 14 5 8 9 18 17 27 28 29 13 25 26 12 15 16 13 19 17 15 17 21 18 22 20 20 23 24 1.8446 1.6093 1.6433 1.8546 1.8591 1.6185 1.6176 1.8669 1.3875 1.0188 1.0026 1.0017 1.3811 1.0191 1.0139 1.455 1.4234 1.4336 1.4409 1.4361 1.4252 1.395 1.4229 1.0936 1.3838 1.0954 1.4216 1.3937 1.0948 1.0935 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 6 6 7 5 5 5 8 8 9 17 1 2 13 13 25 12 12 15 11 11 13 10 10 12 1 1 15 11 11 14 11 11 18 3 3 13 2 2 16 12 12 20 18 18 19 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 14 7 14 14 8 9 18 9 18 18 27 28 29 25 26 26 15 16 16 13 19 19 12 17 17 15 17 17 14 21 21 18 22 22 13 14 14 16 20 20 20 23 23 19 24 24 108.9286 107.8729 97.3746 119.4081 113.6147 107.2771 108.2027 108.8803 95.606 120.7496 110.2877 110.1485 110.8354 107.9864 107.5944 117.7168 122.6645 119.5942 120.554 119.2435 120.2023 119.509 118.7502 121.7397 124.008 116.4394 119.5526 117.3218 118.3021 124.3727 117.6746 121.0934 121.2271 118.5713 120.5304 120.8928 115.5619 126.1055 118.3271 117.8791 117.9629 124.1525 121.6514 120.4832 117.8649 117.6284 120.3739 121.987 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 7 14 4 4 6 6 7 7 8 9 18 5 5 8 8 9 9 27 27 25 25 26 26 15 15 16 16 12 12 16 16 12 12 15 15 11 11 19 19 11 11 13 13 10 10 12 12 1 1 17 17 1 1 15 15 11 11 22 22 2 2 16 16 12 12 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 4 4 4 14 14 14 14 14 14 5 5 5 18 18 18 18 18 18 17 17 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 19 19 19 19 17 17 17 17 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 28 28 28 15 17 15 17 15 17 29 29 29 16 20 16 20 16 20 13 14 12 17 12 17 13 19 13 19 14 21 14 21 18 22 18 22 10 17 10 17 20 23 20 23 3 14 3 14 11 21 11 21 3 13 3 13 2 20 2 20 19 24 19 24 18 24 18 57.8535 -73.1424 175.9788 -84.1931 95.1634 30.2364 -150.4071 164.4396 -16.2039 -63.6335 69.3106 -177.1512 -94.6788 86.1399 153.5484 -25.6329 17.801 -161.3803 -171.9799 7.1394 -179.8539 0.1197 -1.6611 178.3125 1.2431 -179.1443 -178.964 0.6485 -0.7698 180.0219 179.4394 0.231 -0.4514 -179.6016 179.3422 0.192 179.0295 -0.9433 -0.5711 179.456 -0.5072 179.2211 179.0963 -1.1753 -0.5762 -179.7678 179.3987 0.2071 179.3217 -1.4711 0.0082 179.2154 1.8719 -179.0307 -178.8208 0.2766 -179.0257 0.1005 0.1213 179.2475 179.1778 0.3416 0.0523 -178.7839 0.1584 178.9746 -179.5768 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.23949999999985 AuxInfo=1/0/N:20,19,16,15,11,18,12,14,13,17,10,3,5,8,9,4,6,7,2,1/E:(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,17.1,18.1/rA:29SSOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;s11;s10s12;s1;s11s14;s11;s3s13s14;s2s16;s12;s18s19;s15;s16;s19;s20;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.878238 0.000000 2.990087 8.114732 0.000000 1.634104 8.651172 3.251229 0.000000 8.402277 1.634901 8.684283 9.414618 0.000000 1.454534 7.686552 4.387998 2.485978 8.152479 0.000000 1.453602 8.822672 2.803007 2.503219 9.175887 2.528674 0.000000 8.941817 1.454560 8.823744 9.583975 2.503025 8.883882 9.874018 0.000000 7.764202 1.455586 8.489535 8.468985 2.485953 7.337071 8.854318 2.528645 0.000000 5.153451 6.807312 2.754934 5.523424 7.400719 6.275833 5.268060 7.149955 7.582705 0.000000 4.031898 4.038278 4.173700 4.852606 4.720857 4.277805 4.907534 4.977957 4.333993 3.740557 0.000000 4.558083 4.554854 3.677394 5.232376 5.228027 5.178925 5.178882 5.169182 5.192346 2.455690 1.415351 0.000000 4.034562 5.959145 2.391069 4.579376 6.580621 5.006973 4.396343 6.535885 6.553124 1.418725 2.432943 1.404372 0.000000 1.749652 6.437593 2.386534 2.687192 7.017170 2.595661 2.577963 7.399253 6.539657 3.697688 2.432726 2.808596 2.414072 0.000000 2.715122 5.173541 3.659846 3.663890 5.776105 2.877393 3.732979 6.236581 5.180014 4.207032 1.404402 2.432964 2.788680 1.395016 0.000000 5.161666 2.726029 5.578041 5.986882 3.493237 5.093034 6.120894 3.830278 2.947608 4.888605 1.404415 2.433026 3.712176 3.723839 2.450133 0.000000 2.739626 6.768199 1.365102 3.314647 7.362277 3.888041 3.055584 7.527156 7.128029 2.417454 2.808599 2.432805 1.395172 1.391789 2.413989 4.212943 0.000000 6.428757 1.746295 6.393921 7.192998 2.687179 6.465762 7.305559 2.577959 2.595764 5.097210 2.432707 2.808559 4.212858 4.865377 3.723846 1.395097 5.060594 0.000000 5.962266 4.022241 4.841086 6.587022 4.705919 6.536824 6.546591 4.300566 4.980058 2.865441 2.433014 1.404378 2.450050 4.212902 3.712179 2.788887 3.723892 2.414155 0.000000 6.765593 2.722876 6.086939 7.450171 3.490295 7.084151 7.487486 2.924633 3.844205 4.260662 2.808495 2.432724 3.723860 5.060528 4.212825 2.413989 4.865471 1.391683 1.395242 0.000000 2.859414 5.239512 4.545197 3.842606 5.795148 2.449865 4.016765 6.440193 4.964869 5.294644 2.149628 3.412683 3.876250 2.162304 1.087615 2.670207 3.403545 4.060259 4.579656 4.836696 0.000000 5.232944 2.870338 6.190829 6.093978 3.538328 4.858193 6.289792 4.172429 2.575015 5.851216 2.156481 3.417290 4.586087 4.070519 2.680688 1.088177 4.845615 2.156686 3.877045 3.400156 2.438474 0.000000 6.627111 4.837162 5.032057 7.163656 5.457100 7.356431 7.069973 4.864567 5.908818 2.580858 3.438070 2.192510 2.742143 4.894896 4.619280 3.872609 4.130851 3.371555 1.085306 2.114535 5.557429 4.960634 0.000000 7.833236 2.888325 6.977961 8.487074 3.554928 8.170443 8.516850 2.577046 4.201980 4.879352 3.894757 3.406083 4.587950 6.115019 5.298973 3.407352 5.821154 2.165358 2.140155 1.086491 5.910313 4.309632 2.398654 0.000000 5.226719 7.783999 2.445759 5.413395 8.398452 6.491177 5.178456 8.122531 8.508164 1.009992 4.542051 3.358968 2.119041 4.015632 4.786215 5.771625 2.633107 6.064883 3.859066 5.252759 5.858807 6.687183 3.521359 5.855704 0.000000 6.077627 6.589383 3.761955 6.471030 7.160667 7.124742 6.227770 6.753927 7.517397 1.008652 4.094679 2.691093 2.128171 4.531168 4.826514 5.036711 3.341519 4.964514 2.569219 3.909110 5.900130 6.075197 1.933534 4.329937 1.722271 0.000000 3.912399 8.364363 0.970045 4.205897 8.873312 5.291608 3.559115 8.972577 8.888586 2.301407 4.592474 3.828066 2.440912 3.166320 4.317444 5.972927 1.922400 6.622126 4.795012 6.125640 5.277794 6.695929 4.786941 6.920033 1.786796 3.254658 0.000000 2.241618 8.286104 3.811651 0.986057 9.180912 2.719586 3.384874 9.180501 8.005675 5.731754 4.713241 5.193371 4.726935 2.921820 3.601637 5.720972 3.635129 6.911689 6.488546 7.242113 3.685802 5.772603 7.117831 8.267174 5.708300 6.614726 4.753766 0.000000 7.919430 2.242281 8.432940 9.039924 0.986226 7.576419 8.651276 3.385154 2.719540 7.419198 4.521785 5.196245 6.489868 6.652997 5.404137 3.349274 7.120968 2.923169 4.912568 3.871645 5.318198 3.219700 5.745619 4.152298 8.392640 7.291602 8.672787 8.860721 0.000000 0.6100070 0.1416606 0.1209603 -18.77679 -18.77154 -18.76978 -18.76821 -14.05940 -10.01339 -9.99675 -9.97031 -9.96952 -9.96229 -9.96156 -9.96101 -9.95476 -9.95348 -9.95118 -7.96452 -7.96189 -5.98373 -5.98260 -5.98101 -5.97996 -5.97970 -5.97731 -1.12863 -1.12454 -1.03942 -0.99643 -0.99074 -0.98627 -0.98271 -0.89374 -0.85403 -0.82121 -0.76992 -0.74937 -0.72443 -0.67642 -0.67111 -0.63045 -0.62035 -0.60319 -0.59073 -0.56759 -0.55571 -0.53581 -0.49544 -0.48914 -0.47453 -0.47226 -0.46536 -0.45144 -0.44290 -0.43470 -0.42859 -0.42683 -0.40976 -0.40055 -0.38757 -0.38097 -0.37627 -0.36141 -0.35243 -0.34221 -0.33429 -0.32094 -0.31894 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5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74092 1.22756 0.97492 1.00639 1.16553 0.35433 1.79996 1.80082 1.79781 0.20774 0.20730 0.20849 0.75483 0.76401 0.72178 0.39015 0.29638 0.38440 0.74092 1.22756 0.97489 1.00645 1.16504 0.35633 1.80067 1.80119 1.79697 0.20767 0.20685 0.20882 0.76368 0.77087 0.71081 0.41278 0.25864 0.41312 1.13225 0.85944 0.95007 0.88770 1.12120 1.07606 1.28282 0.33155 0.24705 0.47671 1.13235 0.85940 0.94108 0.94482 1.17915 1.31476 0.96970 0.46822 0.52882 0.23286 1.13234 0.85942 0.93993 0.94502 1.20624 1.25122 1.00670 0.48493 0.46562 0.28831 1.13255 0.85902 0.96098 1.00375 1.20670 0.97613 1.22310 0.44703 0.27700 0.45564 1.13260 0.85896 0.96733 1.01628 1.13778 1.20254 1.04891 0.37194 0.42334 0.33495 1.13258 0.85898 0.96500 1.01578 1.14325 1.10911 1.14221 0.38106 0.37356 0.39875 1.13256 0.85903 0.96072 1.01027 1.23559 0.98962 1.17774 0.46559 0.28747 0.41752 1.15901 0.83144 0.80635 0.77037 0.98689 0.94392 1.22485 0.25657 0.19805 0.56134 1.17423 0.81371 0.75572 0.38628 0.93642 0.92560 0.79930 -0.12138 -0.44454 0.20223 1.17421 0.81375 0.75558 0.40747 0.92741 0.93513 0.80504 -0.12286 -0.24807 0.20511 1.17426 0.81389 0.75497 0.33066 0.95475 0.82093 0.83769 -0.11373 -0.01775 0.20743 1.17416 0.81377 0.73434 0.63285 0.90329 0.91244 0.87559 0.08568 0.09588 0.28207 1.17429 0.81391 0.74466 0.59519 0.90383 0.97068 0.76866 0.12813 0.20926 0.22548 1.17433 0.81383 0.75006 0.59651 0.91892 0.97117 0.73894 0.01133 0.24243 0.21522 1.17423 0.81385 0.76510 0.27394 0.81488 0.92900 0.86087 0.00338 -0.05318 0.17460 1.17420 0.81386 0.74475 0.57169 0.87686 0.94103 0.86307 -0.04171 0.04665 0.25955 1.17431 0.81399 0.75000 0.53135 0.92282 0.94407 0.77343 0.02282 0.16120 0.25132 1.17434 0.81397 0.75173 0.55735 0.96321 0.92189 0.74656 0.10488 0.02643 0.20069 0.50956 0.18438 0.51207 0.18677 0.52263 0.25980 0.51159 0.19840 0.50027 0.19726 0.49494 0.16830 0.49435 0.15083 0.47075 0.13160 0.46979 0.12932 -0.9943 7.1442 -0.0082 7.2130 -194.6969 -114.2526 -128.6016 -11.9747 19.0792 -0.0344 -48.8465 31.5977 17.2488 -11.9747 19.0792 -0.0344 -82.7291 177.6416 -7.9010 -24.3673 93.5339 5.3324 -12.2252 -6.1679 4.8911 -39.8269 -10281.3986 -1658.1943 -314.4812 -164.9598 213.5340 -191.1019 -14.6259 73.2314 6.6822 -1666.1331 -1447.2812 -367.7811 4.9801 72.2235 -10.0878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.23949999999985 AuxInfo=1/0/N:20,19,16,15,11,18,12,14,13,17,10,3,5,8,9,4,6,7,2,1/E:(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,17.1,18.1/rA:29SSOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;s11;s10s12;s1;s11s14;s11;s3s13s14;s2s16;s12;s18s19;s15;s16;s19;s20;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.042682 0.000000 3.161839 8.272866 0.000000 1.844635 8.347883 3.907932 0.000000 8.496800 1.859114 8.678180 9.164443 0.000000 1.609314 8.114478 4.630732 2.813989 8.411854 0.000000 1.643341 9.303328 2.646539 2.822045 9.643770 2.808496 0.000000 9.273991 1.618460 9.129350 9.443633 2.820560 9.513803 10.457987 0.000000 7.952360 1.617643 8.765876 8.107402 2.831855 7.792454 9.386452 2.813071 0.000000 5.203369 6.990202 2.638810 5.779701 7.386248 6.477982 5.171420 7.487974 7.903497 0.000000 4.112185 4.137706 4.246308 4.653149 4.739630 4.625335 5.217418 5.245334 4.530875 3.794468 0.000000 4.665478 4.673526 3.708483 5.216289 5.206613 5.517289 5.390753 5.441286 5.449334 2.491901 1.454997 0.000000 4.148222 6.114321 2.379594 4.776855 6.570710 5.304845 4.473141 6.840943 6.842085 1.381064 2.501706 1.440904 0.000000 1.854618 6.514694 2.505271 2.778584 6.999445 2.901848 2.819665 7.642008 6.686486 3.683513 2.411704 2.811012 2.445434 0.000000 2.785772 5.268206 3.785796 3.447588 5.812107 3.226362 4.079638 6.502366 5.324214 4.267405 1.423361 2.499708 2.888556 1.394981 0.000000 5.259411 2.795698 5.679235 5.685265 3.543241 5.466304 6.512977 4.072068 3.113998 4.982062 1.433640 2.492067 3.805632 3.731013 2.476759 0.000000 2.822518 6.919208 1.387455 3.602709 7.370490 4.126772 3.059482 7.838364 7.380354 2.385603 2.860689 2.476474 1.425151 1.422901 2.492366 4.294202 0.000000 6.498996 1.866859 6.429350 6.889000 2.760354 6.808844 7.633907 2.863538 2.860486 5.157859 2.422331 2.806771 4.247500 4.833802 3.726140 1.383772 5.093305 0.000000 6.100687 4.120441 4.892670 6.572712 4.649232 6.903076 6.790027 4.535057 5.248309 2.969824 2.487858 1.436089 2.513101 4.246400 3.795621 2.846155 3.802968 2.408500 0.000000 6.903912 2.827529 6.148897 7.317875 3.472555 7.475323 7.802597 3.165552 4.129051 4.363026 2.868680 2.470887 3.791385 5.092340 4.292001 2.478802 4.947315 1.421590 1.393696 0.000000 2.902206 5.355715 4.676310 3.467007 5.896768 2.814955 4.421426 6.723784 5.092269 5.360224 2.197668 3.497802 3.981995 2.173430 1.093621 2.726186 3.478081 4.100978 4.682897 4.946062 0.000000 5.347117 2.907218 6.327880 5.718898 3.641381 5.259423 6.759079 4.373691 2.644466 5.953169 2.202430 3.491773 4.699082 4.105897 2.721259 1.095387 4.949191 2.161293 3.941241 3.465541 2.511651 0.000000 6.746888 4.964566 5.034679 7.210312 5.409102 7.688825 7.226865 5.115221 6.209697 2.671827 3.488186 2.203664 2.763980 4.913817 4.695641 3.940655 4.179758 3.396833 1.094815 2.137130 5.653828 5.035506 0.000000 7.987752 2.935915 7.069404 8.368947 3.501962 8.565458 8.846863 2.728755 4.439319 5.043584 3.961497 3.472172 4.690348 6.166273 5.384690 3.454203 5.934104 2.188315 2.180082 1.093504 6.016184 4.346081 2.485018 0.000000 5.174095 7.973985 2.197208 5.758990 8.347068 6.555765 4.832237 8.500251 8.830175 1.019082 4.564410 3.387682 2.062778 3.934282 4.788797 5.844847 2.517518 6.127495 3.986225 5.378553 5.857745 6.760747 3.659493 6.059240 0.000000 6.153134 6.826178 3.647606 6.689266 7.193639 7.369929 6.178262 7.132056 7.904991 1.013917 4.190733 2.755529 2.108764 4.540483 4.923572 5.178899 3.332061 5.080304 2.706300 4.052726 6.009822 6.224245 2.061769 4.542843 1.757020 0.000000 2.597894 8.857281 1.018761 3.471684 9.235186 4.058769 1.702496 9.823302 9.207301 3.649102 4.738908 4.460214 3.252046 2.599080 3.986887 6.156908 1.992088 7.055735 5.741324 6.929077 4.703750 6.666900 5.976592 7.897958 3.179996 4.658114 0.000000 2.355846 9.205175 4.652400 1.002584 10.009126 2.973938 3.091688 10.336894 8.857271 6.704061 5.593299 6.205920 5.739485 3.676199 4.327519 6.568924 4.506491 7.810332 7.569957 8.294604 4.194015 6.504905 8.209528 9.349433 6.608831 7.634778 4.060541 0.000000 9.406122 2.363378 9.676456 10.046318 1.001702 9.238211 10.589072 3.014470 3.071311 8.369191 5.699809 6.196460 7.568535 7.954868 6.733610 4.445413 8.363848 3.661000 5.593327 4.358056 6.738039 4.413029 6.310731 4.238198 9.335720 8.144349 10.222469 10.867798 0.000000 0.5549859 0.1344174 0.1148663 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= 226 226 226 226 226 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 54401 LenC2= 8827 LenP2D= 27687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.41D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1761.16122444960 -1761.46336494960 -0.302140499999 -1761.76533939275 -0.301974443154 -1758.27100758605 3.494331806708 -1761.67510979366 -3.404102207610 -1761.94346053485 -0.268350741192 -1762.01196095694 -0.068500422096 -1762.10562608299 -0.093665126049 -1762.10804659251 -0.002420509514 -1762.10923210115 -0.001185508644 -1762.10930728083 -0.000075179681 -1762.10932450580 -0.000017224972 -1762.10932686693 -0.000002361123 -1762.10924613512 0.000080731806 -1762.10924566916 0.000000465958 -1762.10924647160 -0.000000802437 -1762.10924655263 -0.000000081035 -1762.10924658109 -0.000000028451 -1762.10924658260 -0.000000001510 -1762.10924658276 -0.000000000166 -1762.10924658278 -0.000000000015 -1762.10924658278 0.000000000000 -1762.10924658 22 1.759269699001e+03 -7.967317992558e+03 2.538728434095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.91184865e-01 2.81072752e+00 -3.21822721e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.045984124 0.054698187 -0.027888699 -0.065027875 0.028224429 0.030033004 -0.020889242 -0.005253337 -0.008684845 -0.040884536 0.019562512 -0.072758623 0.026672646 0.003746850 0.082641262 0.052319425 -0.161883006 0.011076657 -0.107818138 0.057017844 0.105123995 0.108217084 0.104932264 -0.058479209 -0.017426103 -0.156490045 -0.063313164 -0.001777914 -0.018436045 0.002559317 -0.002304357 -0.004495929 0.000814715 0.001970254 0.009837768 0.000981184 -0.006439254 0.036657844 -0.002472980 0.049601966 0.005287792 -0.011785834 -0.010028477 -0.012516932 -0.001155879 0.016708503 -0.009174768 0.002035902 0.005756215 0.008805063 0.003661404 -0.051745357 0.000512513 0.007222395 0.023472782 0.001464207 -0.001090798 -0.003504680 0.028859945 0.001240056 -0.003443118 -0.005454265 -0.000001224 0.000855415 -0.005925844 -0.001827161 -0.001907005 0.005622868 -0.000236554 0.006617211 0.000189427 -0.001370225 -0.001699909 0.005614452 -0.005504957 0.003248788 0.002501522 0.000897020 -0.007145572 0.015528011 0.010111893 0.001872578 -0.004162756 -0.004826932 -0.001255455 -0.005270571 0.002998281 0.161883006 0.041145663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1762.28670992406 -1762.28675828100 -0.000048356938 -1762.28674608226 0.000012198736 -1762.28675916099 -0.000013078728 -1762.28675937822 -0.000000217233 -1762.28675957293 -0.000000194708 -1762.28675958238 -0.000000009447 -1762.28675958301 -0.000000000634 -1762.28675958309 -0.000000000080 -1762.28675958311 -0.000000000019 -1762.28675958315 -0.000000000036 -1762.28675958 11 1.755954202187e+03 -7.810688823504e+03 2.463466743879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.353791 -88.329127 -18.831531 -18.817361 -18.817144 -18.814716 -18.810151 -18.792925 -18.792723 -14.042673 -10.014272 -9.994777 -9.994704 -9.982809 -9.964815 -9.963251 -9.959399 -9.954644 -9.953155 -9.953062 -7.944044 -7.919651 -5.963650 -5.962701 -5.961232 -5.939235 -5.938315 -5.936788 -1.036621 -1.011811 -1.001759 -0.947677 -0.931192 -0.925671 -0.908829 -0.881912 -0.838278 -0.806874 -0.751120 -0.738575 -0.711560 -0.676479 -0.663009 -0.612657 -0.596356 -0.587631 -0.544588 -0.533763 -0.521681 -0.506892 -0.497640 -0.486092 -0.479879 -0.465623 -0.453132 -0.449136 -0.433920 -0.429396 -0.418617 -0.416212 -0.411562 -0.394293 -0.385102 -0.373674 -0.368966 -0.356820 -0.349901 -0.332083 -0.321046 -0.313685 -0.304320 -0.294187 -0.293064 -0.288353 -0.283937 -0.277351 -0.275162 -0.269523 -0.266420 -0.259186 -0.254352 -0.198188 -0.148868 -0.129706 -0.117122 -0.100090 -0.075293 -0.052499 -0.047989 -0.037975 -0.020731 -0.009598 0.004870 0.023308 0.027082 0.031937 0.042711 0.063966 0.087145 0.096444 0.099109 0.111887 0.127249 0.146914 0.155425 0.166954 0.181463 0.193811 0.202358 0.209883 0.223801 0.228986 0.239659 0.262497 0.269430 0.272792 0.291051 0.300989 0.311717 0.316840 0.324118 0.325319 0.337828 0.343184 0.348850 0.356547 0.365524 0.368843 0.375785 0.379759 0.384224 0.394115 0.406154 0.411885 0.415555 0.429526 0.441959 0.447657 0.473371 0.485414 0.489939 0.495101 0.499684 0.519578 0.523847 0.539743 0.550082 0.570925 0.573867 0.576313 0.584861 0.592824 0.598937 0.606740 0.608379 0.615870 0.652711 0.667205 0.673423 0.682378 0.701320 0.713808 0.723102 0.737480 0.743691 0.750870 0.761994 0.766441 0.782360 0.785953 0.789196 0.802221 0.806873 0.821177 0.834217 0.849188 0.863908 0.875908 0.891918 0.916662 0.936489 0.954780 0.969979 0.973029 1.009760 1.027498 1.048506 1.057822 1.079598 1.088242 1.115177 1.149077 1.162072 1.184570 1.226748 1.277810 1.280975 1.305943 1.334749 1.382154 1.396453 1.400987 1.458024 1.572645 1.585901 1.740643 4.980827 5.000031 5.025213 5.041072 5.060794 5.076131 7.271412 7.341109 22.212782 22.428099 22.530659 22.552212 22.565104 22.653452 22.673229 22.704548 22.730824 22.758708 31.464920 41.327854 41.345831 41.385216 41.402355 41.425120 41.440548 41.514074 191.501175 191.582633 121.098390 121.098347 29.118932 29.116286 29.118005 29.118233 29.119329 29.118312 29.118409 22.046426 15.955083 15.954756 15.952149 15.952458 15.953306 15.953509 15.952737 15.954236 15.954398 15.953200 18.408397 18.407972 17.470975 17.476961 17.477453 17.470594 17.476559 17.477133 2.546250 2.582211 2.551229 2.784831 2.860106 2.776654 2.868829 1.878025 1.607666 1.706348 1.920614 1.761634 1.983356 2.209042 2.377450 1.887544 2.056654 1.466650 1.484695 1.835912 1.760585 2.039613 1.872281 1.997978 2.042827 1.498293 2.176862 1.859373 1.908162 1.761309 1.804183 1.189710 1.890137 2.211150 1.920609 1.385117 1.987404 1.854851 1.815322 1.322569 1.655166 2.096143 2.305339 2.184122 2.237425 2.399652 2.236427 2.491396 1.904664 1.725249 2.241138 1.658904 2.473755 1.651143 3.365284 3.207223 2.092558 2.315425 2.586743 2.694996 2.571716 2.019943 2.827012 2.862262 2.996129 2.141683 1.507950 1.613758 1.487969 1.844365 1.348876 1.476547 1.933067 1.895690 1.551230 1.727268 1.692825 1.612145 1.696144 1.679366 1.616486 1.233455 1.515349 1.305480 1.704241 1.418936 1.461514 1.461220 2.049862 1.926874 1.606379 1.890928 1.544788 2.098546 1.742323 1.907987 2.347197 2.027465 1.813612 2.189542 2.186121 1.968168 1.895047 2.220358 2.205627 2.283647 2.563432 2.157179 2.231912 2.133008 2.255917 2.426181 2.391206 2.650960 2.043168 2.420206 2.675721 2.593580 2.024927 2.417168 2.468290 2.498141 2.499972 2.553730 2.670417 2.641674 3.379494 2.605392 2.440882 2.593651 2.564630 2.482065 2.504892 2.703416 2.495607 2.567186 2.606297 2.579395 2.529135 2.583516 2.711858 2.640256 2.485260 2.689888 2.754494 2.661055 2.738913 2.914173 2.545059 2.829268 2.899068 3.036659 2.974878 2.983928 2.892663 2.917760 3.044613 3.055325 3.086730 3.071021 2.929155 3.040096 3.111098 2.925468 3.162340 2.830247 2.924740 4.562928 4.209458 3.497542 3.126643 4.712868 4.535708 3.119256 3.632142 4.800904 4.797526 5.118208 13.806043 13.805777 13.875315 13.877194 13.872410 13.877072 29.704251 29.744186 57.410610 57.406732 57.404798 57.410230 57.409435 57.403715 57.405015 57.396941 57.393400 57.378628 80.071091 105.860747 105.861210 105.854569 105.855477 105.851839 105.852843 105.844686 495.305129 495.391312 1.755954202187D+03 PT6238.100S 2017-04-21T15:26:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O O O O N C C C C C C C C C C H H H H H H H H H 1.196679 1.176743 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74107 1.22732 0.97835 1.00460 1.15682 0.56635 1.79771 1.79713 1.79484 0.20874 0.20803 0.21011 0.71136 0.71209 0.66034 0.45964 0.31330 0.46980 0.74107 1.22732 0.97824 1.00461 1.16184 0.54836 1.79805 1.79700 1.79483 0.20872 0.20790 0.21022 0.71557 0.71247 0.65888 0.45845 0.31257 0.47555 1.13225 0.85950 0.94180 0.90069 1.00116 1.18065 1.28488 0.21472 0.41040 0.51292 1.13266 0.85917 0.96703 0.95900 1.16635 1.23755 0.93240 0.44419 0.48734 0.36092 1.13266 0.85919 0.96526 0.95938 1.10822 1.28639 0.94166 0.39496 0.54414 0.37486 1.13291 0.85881 0.98833 1.01340 1.23049 0.89306 1.12747 0.48515 0.31205 0.42642 1.13282 0.85893 0.97616 1.00919 1.03509 1.06088 1.17819 0.40816 0.39371 0.47898 1.13289 0.85885 0.98461 1.01221 1.05161 1.07804 1.12512 0.40234 0.41704 0.43717 1.13289 0.85885 0.98502 1.01161 1.23184 0.86498 1.15850 0.49485 0.30555 0.45518 1.15901 0.83140 0.81258 0.75770 1.00659 0.95036 1.20278 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O O O O N C C C C C C C C C C H H H H H H H H H 0.982398 0.988354 -0.438975 -0.546616 -0.566722 -0.468085 -0.532117 -0.499877 -0.499271 -0.680413 0.484705 0.298861 0.213864 -0.237838 -0.527262 -0.422001 0.170676 -0.079536 -0.334030 -0.266643 0.288195 0.298545 0.221645 0.286065 0.369095 0.324811 0.395786 0.392054 0.384332 0.00000 -7.00943300e-01 1.66438274e+00 1.01694157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7816 4.2304 0.2585 4.5976 -148.2502 -118.6801 -137.4154 4.1525 20.0051 3.0692 -13.4683 16.1018 -2.6335 4.1525 20.0051 3.0692 -56.6981 128.0083 5.3951 -18.1810 -7.6611 26.4491 -13.0839 -2.8701 -1.5486 -49.1974 -8793.0129 -1749.2838 -435.9408 63.5234 743.5661 109.1421 3.7286 -28.9697 -29.5674 -1734.8394 -1439.7886 -412.4327 21.3613 97.2568 41.2042 0 -1762.2867596 7.048E-9 6.91E-5 -10.0133864,11.9713289,-1.9579424,3.0872873,14.8733139,2.2818717 C01 [X(C10H9N1O7S2)] -0.7009433 1.6643827 0.1016942 @ -0.000155436 0.000164584 0.000056516 0.000144682 0.000085545 -0.000075343 0.000112145 -0.000033942 0.000052599 -0.000105622 0.000020806 -0.000017735 0.000051069 -0.000039036 0.000059934 -0.000002335 -0.000095744 0.000032412 0.000132007 -0.000119945 -0.000110013 -0.000090388 -0.000075176 0.000050275 -0.000019896 -0.000020283 -0.000004910 -0.000047623 -0.000082348 0.000075783 -0.000089331 -0.000149024 -0.000008313 -0.000182526 0.000046119 0.000033851 0.000110325 0.000116017 -0.000052971 -0.000051452 0.000028067 0.000055846 0.000146891 0.000082438 0.000010023 0.000049549 0.000075350 -0.000007684 -0.000072308 0.000011577 -0.000060153 -0.000049541 -0.000078165 -0.000024612 0.000131963 -0.000019491 -0.000026519 -0.000078941 0.000100719 -0.000004714 -0.000008933 -0.000008279 -0.000010208 -0.000002930 -0.000013222 0.000010970 0.000006437 0.000007975 0.000016483 0.000006499 -0.000001640 0.000006391 0.000038366 0.000012594 -0.000017814 -0.000009890 -0.000012133 -0.000041594 -0.000010933 -0.000013143 -0.000007913 0.000072103 -0.000021284 0.000023698 -0.000023950 0.000031066 -0.000014284 310.23949999999985 AuxInfo=1/0/N:20,19,16,15,11,18,12,14,13,17,10,3,5,8,9,4,6,7,2,1/E:(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,17.1,18.1/rA:29SSOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;s11;s10s12;s1;s11s14;s11;s3s13s14;s2s16;s12;s18s19;s15;s16;s19;s20;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000016177 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H9NO7S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.23949999999985 0 1 AuxInfo=1/0/N:20,19,16,15,11,18,12,14,13,17,10,3,5,8,9,4,6,7,2,1/E:(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,17.1,18.1/rA:29SSOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;s11;s10s12;s1;s11s14;s11;s3s13s14;s2s16;s12;s18s19;s15;s16;s19;s20;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11216.inp" -scrdir="/scratch/" chk=000016177-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 000016177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000072 0.050221 0.008371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.825759e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1828.9811642531 234 540 234 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.23949999999985 AuxInfo=1/0/N:20,19,16,15,11,18,12,14,13,17,10,3,5,8,9,4,6,7,2,1/E:(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,17.1,18.1/rA:29SSOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;s11;s10s12;s1;s11s14;s11;s3s13s14;s2s16;s12;s18s19;s15;s16;s19;s20;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.042681 0.000000 3.161839 8.272866 0.000000 1.844636 8.347884 3.907932 0.000000 8.496800 1.859114 8.678180 9.164444 0.000000 1.609314 8.114478 4.630732 2.813989 8.411855 0.000000 1.643341 9.303327 2.646539 2.822045 9.643769 2.808497 0.000000 9.273991 1.618460 9.129351 9.443633 2.820560 9.513803 10.457988 0.000000 7.952360 1.617643 8.765876 8.107402 2.831854 7.792454 9.386452 2.813071 0.000000 5.203369 6.990201 2.638810 5.779701 7.386249 6.477982 5.171419 7.487975 7.903497 0.000000 4.112185 4.137706 4.246308 4.653149 4.739630 4.625335 5.217418 5.245334 4.530875 3.794468 0.000000 4.665478 4.673526 3.708483 5.216289 5.206614 5.517290 5.390753 5.441287 5.449334 2.491900 1.454997 0.000000 4.148222 6.114320 2.379594 4.776856 6.570710 5.304846 4.473141 6.840943 6.842084 1.381063 2.501706 1.440903 0.000000 1.854618 6.514694 2.505271 2.778585 6.999445 2.901848 2.819665 7.642008 6.686486 3.683513 2.411704 2.811012 2.445434 0.000000 2.785772 5.268206 3.785796 3.447588 5.812107 3.226363 4.079638 6.502366 5.324214 4.267404 1.423361 2.499708 2.888557 1.394981 0.000000 5.259411 2.795698 5.679234 5.685266 3.543241 5.466304 6.512977 4.072068 3.113999 4.982061 1.433640 2.492067 3.805631 3.731013 2.476759 0.000000 2.822518 6.919209 1.387455 3.602709 7.370491 4.126772 3.059481 7.838365 7.380354 2.385602 2.860690 2.476475 1.425151 1.422901 2.492366 4.294202 0.000000 6.498996 1.866858 6.429351 6.889001 2.760354 6.808845 7.633908 2.863538 2.860486 5.157859 2.422332 2.806771 4.247500 4.833802 3.726140 1.383772 5.093305 0.000000 6.100687 4.120440 4.892670 6.572712 4.649232 6.903076 6.790026 4.535057 5.248308 2.969824 2.487857 1.436089 2.513101 4.246400 3.795621 2.846154 3.802968 2.408500 0.000000 6.903911 2.827528 6.148897 7.317876 3.472555 7.475323 7.802596 3.165553 4.129051 4.363026 2.868680 2.470887 3.791385 5.092340 4.292001 2.478801 4.947315 1.421590 1.393696 0.000000 2.902206 5.355715 4.676310 3.467007 5.896768 2.814955 4.421426 6.723784 5.092270 5.360224 2.197669 3.497803 3.981996 2.173430 1.093621 2.726186 3.478081 4.100979 4.682896 4.946062 0.000000 5.347116 2.907219 6.327880 5.718898 3.641381 5.259423 6.759078 4.373691 2.644466 5.953169 2.202431 3.491773 4.699082 4.105898 2.721259 1.095387 4.949192 2.161293 3.941240 3.465540 2.511652 0.000000 6.746887 4.964565 5.034680 7.210312 5.409102 7.688826 7.226865 5.115221 6.209696 2.671828 3.488186 2.203664 2.763980 4.913817 4.695641 3.940654 4.179759 3.396833 1.094815 2.137130 5.653828 5.035506 0.000000 7.987751 2.935915 7.069404 8.368947 3.501962 8.565458 8.846863 2.728756 4.439319 5.043584 3.961496 3.472171 4.690347 6.166273 5.384690 3.454202 5.934104 2.188315 2.180082 1.093504 6.016184 4.346080 2.485017 0.000000 5.174094 7.973985 2.197209 5.758990 8.347068 6.555765 4.832237 8.500251 8.830174 1.019082 4.564409 3.387681 2.062777 3.934282 4.788797 5.844846 2.517517 6.127495 3.986224 5.378553 5.857745 6.760747 3.659493 6.059239 0.000000 6.153134 6.826178 3.647606 6.689266 7.193639 7.369929 6.178262 7.132057 7.904991 1.013916 4.190733 2.755528 2.108763 4.540482 4.923572 5.178899 3.332060 5.080303 2.706300 4.052726 6.009821 6.224244 2.061770 4.542843 1.757020 0.000000 2.597894 8.857280 1.018760 3.471684 9.235186 4.058769 1.702496 9.823302 9.207301 3.649101 4.738907 4.460213 3.252046 2.599080 3.986887 6.156907 1.992087 7.055735 5.741323 6.929076 4.703749 6.666900 5.976592 7.897957 3.179996 4.658113 0.000000 2.355846 9.205175 4.652399 1.002583 10.009126 2.973938 3.091687 10.336894 8.857271 6.704060 5.593299 6.205920 5.739486 3.676199 4.327519 6.568924 4.506491 7.810332 7.569957 8.294603 4.194014 6.504905 8.209528 9.349432 6.608831 7.634777 4.060541 0.000000 9.406122 2.363378 9.676457 10.046319 1.001702 9.238212 10.589072 3.014470 3.071310 8.369191 5.699809 6.196460 7.568535 7.954869 6.733610 4.445413 8.363848 3.661000 5.593327 4.358056 6.738039 4.413029 6.310731 4.238198 9.335720 8.144349 10.222469 10.867798 0.000000 C10H9NO7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.23949999999985 AuxInfo=1/0/N:20,19,16,15,11,18,12,14,13,17,10,3,5,8,9,4,6,7,2,1/E:(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,17.1,18.1/rA:29SSOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;s11;s10s12;s1;s11s14;s11;s3s13s14;s2s16;s12;s18s19;s15;s16;s19;s20;s10;s10;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5549859 0.1344174 0.1148663 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= 10731 NPrTT= 54401 LenC2= 8827 LenP2D= 27687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.41D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1761.24490583900 -1761.40296846495 -0.158062625953 -1755.28634157504 6.116626889915 -1761.55651613279 -6.270174557752 -1761.23142473655 0.325091396242 -1762.23994570951 -1.008520972963 -1762.25826644324 -0.018320733734 -1762.28209521681 -0.023828773570 -1762.28504838612 -0.002953169302 -1762.28610454596 -0.001056159842 -1762.28634283111 -0.000238285154 -1762.28643275283 -0.000089921719 -1762.28649649534 -0.000063742508 -1762.28657449528 -0.000077999941 -1762.28659109144 -0.000016596156 -1762.28659539885 -0.000004307417 -1762.28677305034 -0.000177651487 -1762.28677287618 0.000000174157 -1762.28677309248 -0.000000216301 -1762.28677339219 -0.000000299709 -1762.28677349234 -0.000000100145 -1762.28677349694 -0.000000004603 -1762.28677349799 -0.000000001048 -1762.28677349826 -0.000000000274 -1762.28677349827 -0.000000000011 -1762.28677349825 0.000000000025 -1762.28677349816 0.000000000089 -1762.28677350 27 1.755954207565e+03 -7.810688997994e+03 2.463466852678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 939524096 MDV= 561336773 LenX= 561336773 LenY= 561281576 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384498975. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.38D-14 1.11D-09 XBig12= 1.08D+03 1.63D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.38D-14 1.11D-09 XBig12= 4.96D+02 3.34D+00. 87 vectors produced by pass 2 Test12= 1.38D-14 1.11D-09 XBig12= 2.25D+00 1.61D-01. 87 vectors produced by pass 3 Test12= 1.38D-14 1.11D-09 XBig12= 3.31D-03 1.13D-02. 85 vectors produced by pass 4 Test12= 1.38D-14 1.11D-09 XBig12= 1.18D-06 9.58D-05. 25 vectors produced by pass 5 Test12= 1.38D-14 1.11D-09 XBig12= 1.17D-10 1.23D-06. 3 vectors produced by pass 6 Test12= 1.38D-14 1.11D-09 XBig12= 2.14D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 461 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.665 -0.734 214.951 -2.039 -1.498 110.320 652.640 -25.277 594.440 -33.857 -13.137 267.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2181.200S 2017-04-21T15:36:00.000+02:00 -88.35379 -88.32912 -18.83153 -18.81736 -18.81715 -18.81472 -18.81015 -18.79292 -18.79272 -14.04267 -10.01427 -9.99478 -9.99470 -9.98281 -9.96481 -9.96325 -9.95940 -9.95464 -9.95315 -9.95306 -7.94405 -7.91965 -5.96365 -5.96270 -5.96123 -5.93923 -5.93831 -5.93679 -1.03662 -1.01181 -1.00176 -0.94768 -0.93119 -0.92567 -0.90883 -0.88191 -0.83828 -0.80687 -0.75112 -0.73858 -0.71156 -0.67648 -0.66301 -0.61266 -0.59636 -0.58763 -0.54459 -0.53376 -0.52168 -0.50689 -0.49764 -0.48609 -0.47988 -0.46562 -0.45313 -0.44914 -0.43392 -0.42940 -0.41862 -0.41621 -0.41156 -0.39429 -0.38510 -0.37367 -0.36897 -0.35682 -0.34990 -0.33208 -0.32105 -0.31369 -0.30432 -0.29419 -0.29307 -0.28835 -0.28394 -0.27735 -0.27516 -0.26952 -0.26642 -0.25919 -0.25435 -0.19819 -0.14887 -0.12971 -0.11712 -0.10009 -0.07529 -0.05250 -0.04799 -0.03797 -0.02073 -0.00960 0.00487 0.02331 0.02708 0.03194 0.04271 0.06397 0.08715 0.09645 0.09911 0.11189 0.12725 0.14692 0.15543 0.16696 0.18147 0.19383 0.20237 0.20989 0.22380 0.22900 0.23967 0.26251 0.26945 0.27279 0.29106 0.30100 0.31173 0.31685 0.32414 0.32533 0.33785 0.34319 0.34886 0.35655 0.36553 0.36884 0.37578 0.37976 0.38423 0.39412 0.40615 0.41189 0.41555 0.42954 0.44197 0.44766 0.47337 0.48541 0.48994 0.49510 0.49968 0.51958 0.52384 0.53975 0.55008 0.57093 0.57387 0.57631 0.58486 0.59282 0.59894 0.60674 0.60838 0.61587 0.65270 0.66720 0.67343 0.68238 0.70132 0.71380 0.72308 0.73748 0.74369 0.75087 0.76199 0.76644 0.78235 0.78595 0.78920 0.80222 0.80687 0.82117 0.83420 0.84919 0.86390 0.87590 0.89190 0.91666 0.93649 0.95477 0.96998 0.97303 1.00976 1.02750 1.04851 1.05783 1.07959 1.08824 1.11517 1.14909 1.16208 1.18458 1.22675 1.27780 1.28097 1.30595 1.33475 1.38215 1.39645 1.40099 1.45802 1.57263 1.58589 1.74064 4.98081 5.00003 5.02522 5.04108 5.06079 5.07615 7.27141 7.34111 22.21278 22.42810 22.53066 22.55221 22.56510 22.65345 22.67323 22.70455 22.73083 22.75871 31.46492 41.32785 41.34583 41.38521 41.40236 41.42512 41.44055 41.51408 191.50118 191.58263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O O O O N C C C C C C C C C C H H H H H H H H H 0.982317 0.988301 -0.438978 -0.546597 -0.566715 -0.468069 -0.532108 -0.499868 -0.499272 -0.680440 0.484709 0.298824 0.213980 -0.237919 -0.527254 -0.422137 0.170717 -0.079489 -0.334008 -0.266506 0.288193 0.298564 0.221635 0.286031 0.369098 0.324813 0.395792 0.392057 0.384330 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O O O O O O N C C C C C C C C C C 0.982317 0.988301 -0.043187 -0.154540 -0.182385 -0.468069 -0.532108 -0.499868 -0.499272 0.013470 0.484709 0.298824 0.213980 -0.237919 -0.239061 -0.123573 0.170717 -0.079489 -0.112373 0.019525 0.00000 -7.46602786e-01 1.64717512e+00 3.36246501e-02 3.24664718e+02 -7.33922354e-01 2.14950823e+02 -2.03856058e+00 -1.49761707e+00 1.10319538e+02 -0.0013 -0.0010 -0.0009 1.4439 4.1932 6.2480 24.3899 34.2078 59.1932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3862 34.2030 59.1928 71.4958 80.7657 115.8730 129.9177 142.1930 170.0781 176.0797 185.2152 191.8848 238.7815 248.7880 256.8772 274.4122 291.7132 301.0106 319.5142 326.5366 338.0628 349.2981 365.8428 367.8623 384.9911 410.4139 430.8504 465.6513 480.3703 519.0680 537.7039 545.6544 566.8175 576.1913 592.6355 601.7286 629.9502 696.5238 705.9539 762.5032 774.9268 785.3140 801.5226 827.4084 832.2495 862.2805 886.7868 914.2602 942.0965 952.0782 963.1852 968.7672 1047.7474 1060.3958 1062.2690 1121.5584 1128.1727 1177.9072 1218.9663 1255.4311 1268.8907 1348.6732 1383.2195 1400.4903 1442.1620 1447.3319 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