Gaussian 09 GINC-KIMIK2019 CBGUSER 000201162 EM64L-G09RevD.01 4-Nov-2017 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 290.2330999999998 0 1 AuxInfo=1/0/N:16,18,19,21,20,13,14,17,15,8,10,12,9,11,6,7,5,4,2,3,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1,20.1/rA:32SO1O1O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s4;;s6s8;s1s8;s5s7s9;s5s6;s8;s10;s5;s1;s12;s13;s14s18;s15;s17s20;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13619.inp" -scrdir="/scratch/" chk=000201162.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 000201162 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 R34 1 1 1 1 4 5 5 5 6 6 7 8 8 8 9 10 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 2 3 10 16 7 11 12 15 9 12 11 9 10 13 11 14 17 18 22 19 23 20 24 25 26 27 21 28 19 29 30 21 31 32 1.4571 1.4526 1.7504 1.7461 1.1905 1.4193 1.427 1.3894 1.375 1.3825 1.4167 1.4746 1.3986 1.4043 1.4281 1.3988 1.4202 1.3973 1.0897 1.3978 1.0987 1.3767 1.0972 1.0967 1.0999 1.1046 1.3742 1.0914 1.3986 1.0909 1.0892 1.4265 1.0912 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 3 3 10 11 11 12 9 4 9 9 10 6 6 8 1 1 8 5 5 7 5 5 6 8 8 18 10 10 19 5 5 20 1 1 1 25 25 26 12 12 21 13 13 19 14 14 18 15 15 21 17 17 20 1 1 1 1 1 1 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 10 16 10 16 16 12 15 15 12 11 10 13 13 8 11 11 8 14 14 7 9 9 6 17 17 18 22 22 19 23 23 20 24 24 25 26 27 26 27 27 21 28 28 19 29 29 18 30 30 21 31 31 20 32 32 118.4735 106.7657 107.6465 109.3587 109.2934 104.3828 107.2049 130.7746 122.02 106.4642 119.7023 121.4786 118.144 120.3764 121.9859 111.5224 126.4863 123.0017 117.5837 119.389 119.2423 104.903 135.805 109.8783 118.7583 131.3633 119.7077 120.0556 120.2329 120.5575 119.7489 119.688 118.1306 117.681 124.1871 113.4563 112.3222 113.4794 105.6981 106.5229 104.6332 118.8715 118.1847 122.9427 120.1584 119.7926 120.0475 119.7989 120.0233 120.175 121.2012 119.8091 118.9887 121.0142 120.5401 118.4453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2 2 3 3 16 16 2 2 2 3 3 3 10 10 10 12 12 15 15 11 11 15 15 11 11 12 12 12 12 9 9 4 4 10 10 13 13 9 9 13 13 9 9 10 10 6 6 8 8 1 1 8 8 5 5 6 6 8 8 22 22 10 10 23 23 5 5 24 24 12 12 28 28 13 13 29 29 15 15 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 15 15 15 15 9 9 12 12 11 11 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 8 14 8 14 8 14 25 26 27 25 26 27 25 26 27 7 9 7 9 6 17 6 17 20 24 20 24 8 11 5 17 5 9 6 11 6 11 1 14 1 14 18 22 18 22 5 7 5 7 19 23 19 23 21 28 21 28 19 29 19 29 18 30 18 30 21 31 21 31 20 32 20 32 14 30 14 30 17 32 17 32 -164.3217 13.8241 -35.0052 143.1406 81.8435 -100.0107 -39.5584 80.2425 -161.3266 -169.4563 -49.6554 68.7755 73.6498 -166.5493 -48.1184 -179.1308 -1.3002 0.6224 178.453 0.4939 -179.4182 -179.2857 0.8022 179.6593 -0.7292 -0.6187 178.9928 179.3514 -1.4448 0.5687 -179.534 -179.7567 3.2513 -69.4117 111.5096 110.9503 -68.1285 -0.3377 -178.4516 179.2923 1.1785 179.233 -0.0623 -0.4091 -179.7045 1.7312 179.0154 -179.1088 -1.8246 -179.5054 -0.367 -1.2901 177.8483 -0.5141 179.8645 179.5961 -0.0253 -0.2628 -179.8172 179.0312 -0.5231 0.6284 -179.9872 -178.5106 0.8739 0.1631 179.8033 -179.421 0.2192 0.0828 -179.7062 179.6852 -0.1039 0.1548 -179.2287 179.708 0.3245 0.1013 179.8947 -179.5418 0.2516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 10334 LenP2D= 33220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.85D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00863 0.01319 0.01496 0.01562 0.01652 0.01655 0.01716 0.01752 0.01887 0.01943 0.01978 0.02067 0.02084 0.02096 0.02111 0.02114 0.02122 0.02133 0.02146 0.02187 0.02209 0.02246 0.03350 0.04367 0.06684 0.07025 0.08622 0.09077 0.12840 0.13079 0.15012 0.15442 0.15989 0.15993 0.15998 0.16000 0.16001 0.16008 0.16034 0.16089 0.16254 0.18894 0.21557 0.22004 0.22019 0.22607 0.23376 0.24256 0.24518 0.24890 0.25142 0.25238 0.25723 0.26703 0.28271 0.31168 0.33179 0.33693 0.33842 0.33995 0.34083 0.34560 0.34591 0.34655 0.34681 0.34719 0.34879 0.34959 0.36597 0.37668 0.38767 0.40590 0.41142 0.41471 0.41685 0.44004 0.44353 0.45489 0.45598 0.46235 0.47036 0.47401 0.48232 0.48695 0.49991 0.51530 0.55274 0.90681 1.07445 RFO step: Lambda=-1.09672790D-07. 1 2 0.00047950 0.00000014 0.00000014 0.00000011 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 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.10137 3.08605 3.66675 3.61120 2.46034 2.69455 2.66913 2.60884 2.59680 2.60165 2.62976 2.78634 2.68369 2.69011 2.73504 2.64906 2.67422 2.66480 2.06431 2.67255 2.07145 2.63028 2.06245 2.07622 2.07754 2.07439 2.64765 2.06338 2.66836 2.06879 2.06891 2.70518 2.06426 2.06720 2.08952 1.82470 1.84214 1.92011 1.91286 1.86031 1.87470 2.26399 2.14449 1.86596 2.06163 2.14965 2.09911 2.03393 2.11126 1.93281 2.23886 2.16409 1.96058 2.15018 2.00595 1.82258 2.45027 1.92827 2.07594 2.27897 2.11570 2.07320 2.09426 2.07609 2.07566 2.13036 2.06747 2.02607 2.18960 1.84987 1.82154 1.83659 1.95708 1.99069 1.98903 2.07337 2.07337 2.13640 2.10285 2.08347 2.09672 2.08693 2.09123 2.10473 2.10086 2.07498 2.10734 2.10420 2.09267 2.08630 -2.85321 0.15364 -0.58838 2.41848 1.48422 -1.79211 -0.85251 1.21662 -2.96725 -3.12474 -1.05561 1.04370 1.08112 -3.13293 -1.03362 -3.08695 -0.02506 0.05881 3.12071 0.01429 -3.12931 -3.13112 0.00846 3.13503 -0.01566 -0.00182 3.13067 3.09910 -0.02025 0.00362 -3.13565 -3.06702 0.19580 -0.66888 2.44622 2.43805 -0.73003 -0.18966 3.10097 2.98539 -0.00716 -3.07814 0.07179 0.03102 -3.10224 0.02843 3.05654 -3.08888 -0.06076 -3.03166 0.06089 -0.02356 3.06899 -0.00780 -3.13972 3.13131 -0.00061 -0.02422 3.13519 3.10894 -0.01484 0.03077 -3.13668 -3.06017 0.05556 -0.00524 3.13292 -3.13679 0.00137 0.00103 -3.13529 3.13259 -0.00373 -0.00766 -3.12319 3.11598 0.00045 0.00566 -3.14118 -3.13243 0.00391 0.00002 0.00010 -0.00003 0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00007 0.00001 -0.00009 0.00002 -0.00001 0.00002 0.00012 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00015 -0.00019 0.00006 0.00001 -0.00010 0.00001 -0.00002 -0.00004 0.00003 -0.00017 0.00006 -0.00006 0.00005 0.00004 0.00003 0.00000 0.00002 -0.00005 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00007 0.00002 -0.00004 -0.00001 -0.00009 0.00005 0.00000 -0.00003 0.00003 -0.00003 -0.00014 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00006 0.00001 0.00004 -0.00005 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00009 -0.00008 -0.00003 0.00003 0.00000 -0.00001 0.00005 -0.00004 -0.00010 -0.00003 -0.00013 0.00010 0.00011 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00014 0.00002 0.00023 0.00012 0.00015 0.00003 0.00025 0.00030 0.00023 0.00024 0.00029 0.00023 0.00028 0.00033 0.00026 -0.00029 -0.00031 -0.00010 -0.00013 0.00027 0.00015 0.00010 -0.00002 -0.00013 -0.00014 0.00008 0.00006 0.00005 -0.00011 -0.00010 0.00004 0.00045 0.00050 -0.00049 -0.00031 -0.00062 -0.00043 0.00001 0.00014 0.00013 0.00026 -0.00019 -0.00021 -0.00031 -0.00032 0.00027 0.00022 0.00010 0.00005 0.00003 -0.00001 -0.00009 -0.00013 -0.00006 0.00002 -0.00021 -0.00013 0.00019 0.00002 0.00021 0.00004 -0.00003 -0.00002 0.00001 0.00002 -0.00006 -0.00004 -0.00004 -0.00002 0.00008 0.00004 0.00000 -0.00004 -0.00002 -0.00003 0.00016 0.00014 -0.00002 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0.00004 0.00002 -0.00008 0.00001 0.00008 0.00001 0.00003 -0.00004 -0.00006 -0.00013 -0.00014 0.00015 0.00003 0.00009 0.00001 -0.00007 0.00005 0.00004 0.00003 -0.00006 0.00003 0.00004 -0.00007 -0.00004 0.00009 -0.00005 0.00000 0.00005 -0.00005 -0.00006 0.00001 -0.00009 -0.00002 -0.00005 0.00002 -0.00072 -0.00063 -0.00066 -0.00061 -0.00052 -0.00054 -0.00072 -0.00063 -0.00065 -0.00057 -0.00056 -0.00021 -0.00019 0.00054 0.00020 0.00021 -0.00013 -0.00036 -0.00023 0.00006 0.00018 0.00019 -0.00009 -0.00027 0.00011 0.00051 0.00050 0.00011 0.00045 -0.00015 0.00019 0.00019 0.00011 0.00044 0.00036 -0.00007 0.00003 -0.00032 -0.00022 0.00041 0.00042 0.00010 0.00011 -0.00024 -0.00007 -0.00017 0.00000 0.00010 0.00018 -0.00031 -0.00024 0.00009 0.00011 -0.00001 0.00001 -0.00007 0.00005 -0.00025 -0.00013 0.00004 0.00002 -0.00010 -0.00012 -0.00001 0.00001 -0.00009 -0.00007 0.00011 -0.00002 0.00010 -0.00003 -0.00006 -0.00008 -0.00005 -0.00007 3.10148 3.08624 3.66678 3.61136 2.46038 2.69447 2.66908 2.60880 2.59664 2.60168 2.62946 2.78640 2.68364 2.69017 2.73536 2.64913 2.67419 2.66480 2.06429 2.67254 2.07143 2.63028 2.06245 2.07623 2.07755 2.07439 2.64767 2.06339 2.66840 2.06881 2.06892 2.70523 2.06426 2.06720 2.08945 1.82471 1.84212 1.92020 1.91285 1.86033 1.87474 2.26390 2.14453 1.86599 2.06171 2.14955 2.09920 2.03395 2.11115 1.93279 2.23900 2.16409 1.96053 2.15025 2.00593 1.82251 2.45036 1.92829 2.07592 2.27897 2.11564 2.07324 2.09428 2.07600 2.07567 2.13044 2.06748 2.02610 2.18956 1.84982 1.82142 1.83645 1.95724 1.99072 1.98912 2.07338 2.07331 2.13645 2.10289 2.08350 2.09666 2.08696 2.09128 2.10466 2.10082 2.07507 2.10729 2.10420 2.09273 2.08625 -2.85328 0.15365 -0.58847 2.41846 1.48416 -1.79209 -0.85323 1.21599 -2.96791 -3.12535 -1.05613 1.04316 1.08040 -3.13356 -1.03427 -3.08752 -0.02561 0.05861 3.12052 0.01483 -3.12911 -3.13092 0.00833 3.13468 -0.01589 -0.00176 3.13085 3.09930 -0.02034 0.00335 -3.13554 -3.06651 0.19630 -0.66876 2.44667 2.43790 -0.72985 -0.18948 3.10108 2.98583 -0.00680 -3.07821 0.07181 0.03070 -3.10246 0.02884 3.05696 -3.08877 -0.06065 -3.03190 0.06083 -0.02373 3.06900 -0.00770 -3.13955 3.13100 -0.00085 -0.02413 3.13529 3.10894 -0.01483 0.03070 -3.13663 -3.06043 0.05543 -0.00520 3.13294 -3.13689 0.00125 0.00102 -3.13528 3.13250 -0.00380 -0.00755 -3.12321 3.11608 0.00042 0.00560 -3.14127 -3.13248 0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000018 0.002601 0.000480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.412880e-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 R31 R32 R33 R34 1 1 1 1 4 5 5 5 6 6 7 8 8 8 9 10 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 2 3 10 16 7 11 12 15 9 12 11 9 10 13 11 14 17 18 22 19 23 20 24 25 26 27 21 28 19 29 30 21 31 32 1.6412 1.6331 1.9404 1.911 1.302 1.4259 1.4124 1.3805 1.3742 1.3767 1.3916 1.4745 1.4201 1.4235 1.4473 1.4018 1.4151 1.4102 1.0924 1.4143 1.0962 1.3919 1.0914 1.0987 1.0994 1.0977 1.4011 1.0919 1.412 1.0948 1.0948 1.4315 1.0924 1.0939 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 3 3 10 11 11 12 9 4 9 9 10 6 6 8 1 1 8 5 5 7 5 5 6 8 8 18 10 10 19 5 5 20 1 1 1 25 25 26 12 12 21 13 13 19 14 14 18 15 15 21 17 17 20 1 1 1 1 1 1 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 10 16 10 16 16 12 15 15 12 11 10 13 13 8 11 11 8 14 14 7 9 9 6 17 17 18 22 22 19 23 23 20 24 24 25 26 27 26 27 27 21 28 28 19 29 29 18 30 30 21 31 31 20 32 32 119.7209 104.5479 105.5471 110.0142 109.5991 106.5881 107.4124 129.7171 122.8701 106.9118 118.1229 123.1661 120.2703 116.5357 120.966 110.7421 128.2774 123.9934 112.3332 123.1962 114.9324 104.4264 140.39 110.4819 118.9426 130.5754 121.2206 118.7855 119.9922 118.9509 118.9264 122.0604 118.4573 116.0855 125.4549 105.99 104.3667 105.229 112.1325 114.0584 113.9631 118.7952 118.7956 122.4068 120.4847 119.3742 120.1332 119.5724 119.8188 120.592 120.3706 118.8874 120.7417 120.5618 119.9013 119.5362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 16 16 2 2 2 3 3 3 10 10 10 12 12 15 15 11 11 15 15 11 11 12 12 12 12 9 9 4 4 10 10 13 13 9 9 13 13 9 9 10 10 6 6 8 8 1 1 8 8 5 5 6 6 8 8 22 22 10 10 23 23 5 5 24 24 12 12 28 28 13 13 29 29 15 15 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 15 15 15 15 9 9 12 12 11 11 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 8 14 8 14 8 14 25 26 27 25 26 27 25 26 27 7 9 7 9 6 17 6 17 20 24 20 24 8 11 5 17 5 9 6 11 6 11 1 14 1 14 18 22 18 22 5 7 5 7 19 23 19 23 21 28 21 28 19 29 19 29 18 30 18 30 21 31 21 31 20 32 20 32 14 30 14 30 17 32 17 -163.477 8.8031 -33.7117 138.5684 85.0393 -102.6806 -48.845 69.7074 -170.0112 -179.0342 -60.4818 59.7997 61.9438 -179.5037 -59.2223 -176.8694 -1.4357 3.3697 178.8034 0.8189 -179.2963 -179.4001 0.4847 179.6242 -0.8975 -0.1042 179.3742 177.5656 -1.1603 0.2075 -179.6598 -175.7274 11.2186 -38.3239 140.1583 139.6901 -41.8278 -10.8669 177.6724 171.0503 -0.4104 -176.3643 4.1131 1.7775 -177.7451 1.6287 175.1269 -176.9795 -3.4813 -173.7014 3.4889 -1.3499 175.8404 -0.4469 -179.8929 179.411 -0.035 -1.3876 179.633 178.1292 -0.8502 1.7632 -179.7184 -175.335 3.1834 -0.3001 179.5032 -179.725 0.0783 0.0589 -179.6389 179.4839 -0.214 -0.4389 -178.9456 178.5327 0.026 0.3246 -179.9765 -179.475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 290.2330999999998 AuxInfo=1/0/N:16,18,19,21,20,13,14,17,15,8,10,12,9,11,6,7,5,4,2,3,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1,20.1/rA:32SO1O1O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s4;;s6s8;s1s8;s5s7s9;s5s6;s8;s10;s5;s1;s12;s13;s14s18;s15;s17s20;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457126 0.000000 1.452552 2.500253 0.000000 4.867369 5.762018 4.305963 0.000000 4.725836 6.099679 3.795792 3.528953 0.000000 3.397051 4.848821 3.138148 4.326604 2.299807 0.000000 4.861780 5.948009 4.058029 1.190512 2.446562 3.718881 0.000000 2.772469 3.882366 3.095539 3.170916 3.696910 2.492611 3.326768 0.000000 3.129045 4.497075 2.845895 3.031295 2.257540 1.375013 2.635856 1.474583 0.000000 1.750367 2.580395 2.619022 4.014767 4.630911 3.226225 4.278191 1.398594 2.506849 0.000000 4.075603 5.366823 3.334199 2.257352 1.419262 2.317565 1.416671 2.592005 1.428148 3.615676 0.000000 4.362441 5.806244 3.678229 4.546758 1.426993 1.382470 3.629594 3.623541 2.208932 4.421289 2.291010 0.000000 4.068873 4.993714 4.463532 3.263108 4.465118 3.483730 3.685763 1.404311 2.469819 2.431979 3.272585 4.530460 0.000000 2.699568 2.840350 3.798113 4.751999 5.953541 4.533830 5.281581 2.415082 3.779173 1.398754 4.830252 5.777775 2.795266 0.000000 5.923116 7.240346 4.813737 4.213604 1.389358 3.616236 3.024310 5.036944 3.629327 5.951950 2.553471 2.463542 5.723902 7.266535 0.000000 1.746066 2.591235 2.614315 6.122367 5.108256 3.240479 5.920272 3.514476 3.638868 2.762405 4.814472 4.258841 4.745362 3.625686 6.324514 0.000000 5.390359 6.795992 4.672519 5.876822 2.450175 2.554042 4.870305 4.979175 3.610230 5.679950 3.628388 1.420202 5.872452 7.035455 2.847774 4.960334 0.000000 4.553038 5.127040 5.240753 4.153266 5.828916 4.717450 4.826573 2.422666 3.757153 2.804028 4.585941 5.860310 1.397273 2.419319 7.085401 5.284000 7.188316 0.000000 4.014480 4.226810 4.973956 4.819648 6.462508 5.147500 5.520025 2.795908 4.269936 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2.518796 0.000000 7.889648 9.464830 6.774704 6.267705 3.369372 5.258347 4.978073 7.081997 5.622223 8.018271 4.669379 3.902929 7.815539 9.391257 2.144668 7.915148 3.450310 9.220965 9.935169 1.092359 2.200262 7.410003 10.115402 2.553563 8.851493 8.112745 7.033841 4.375575 9.861694 11.027072 0.000000 7.149137 8.687436 6.243196 7.404957 3.867287 4.680285 6.146573 7.035877 5.615188 7.664458 5.272780 3.419927 8.047713 9.052303 3.433199 6.623770 2.165121 9.380703 9.834091 2.188573 1.093916 7.908863 9.612730 4.382851 7.544677 6.636439 5.728658 2.531717 10.179485 10.913068 2.529205 0.000000 0.4415767 0.2306261 0.1686499 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= 234 234 234 234 234 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 10236 LenP2D= 32736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.70D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1325.92071178723 -1326.02219814304 -0.101486355808 -1325.93295122518 0.089246917858 -1324.09923793803 1.833713287151 -1326.40757980516 -2.308341867138 -1326.42101232457 -0.013432519401 -1326.49736130252 -0.076348977957 -1326.50011410096 -0.002752798434 -1326.50138374955 -0.001269648590 -1326.50154505678 -0.000161307236 -1326.50155510393 -0.000010047144 -1326.50155949981 -0.000004395880 -1326.50155991377 -0.000000413967 -1326.50155852373 0.000001390038 -1326.50156049058 -0.000001966846 -1326.50156046373 0.000000026854 -1326.50156057389 -0.000000110162 -1326.50156058393 -0.000000010046 -1326.50156058476 -0.000000000823 -1326.50156058486 -0.000000000107 -1326.50156058485 0.000000000012 -1326.50156058488 -0.000000000028 -1326.50156058 22 1.323222614392e+03 -6.757166446212e+03 2.284707301355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64666533e+00 5.83853003e-01 2.27182524e+00 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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005758340 0.034957398 0.102878616 -0.144552177 -0.086277086 -0.065223670 0.154482257 0.014491889 -0.104655449 -0.129863310 0.048223574 -0.029704398 0.001150905 0.001773309 -0.002502748 0.006066767 -0.003030932 0.002061201 0.138614360 -0.048107473 0.025929162 0.018231892 0.003159122 -0.000189827 0.009821059 -0.000752824 0.001373069 -0.024234208 0.050180340 0.018000464 -0.002179701 -0.003204824 0.006641431 -0.006390169 0.004722487 -0.004889284 -0.001357850 0.003387674 -0.001015500 -0.013319165 -0.012858729 -0.002026320 -0.010828999 0.006507640 -0.005913390 0.023060042 -0.031124773 0.071992995 -0.022620326 -0.002222371 0.009052479 -0.002414477 0.010472259 0.004188996 -0.007081238 0.001044567 -0.000616403 0.011705752 -0.003070065 0.000700323 0.018637813 0.000385822 -0.005379659 0.002760727 0.001272677 0.000051851 0.003098561 0.000062403 -0.000125734 -0.003107985 -0.001753654 0.003671708 -0.008447390 0.003274876 -0.005148415 -0.000706163 -0.000876234 -0.011415592 -0.000559033 0.006385398 -0.008129977 -0.000087985 -0.000292052 0.000545878 -0.001034288 0.002669798 0.000768761 -0.003687473 0.000154395 -0.000055685 -0.000102533 0.001502996 -0.002158688 0.000702674 -0.001057605 0.001293807 0.154482257 0.037469722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1326.59357120518 -1326.59358685595 -0.000015650770 -1326.59357873116 0.000008124784 -1326.59358735368 -0.000008622521 -1326.59358776669 -0.000000413008 -1326.59358778051 -0.000000013815 -1326.59358778841 -0.000000007906 -1326.59358779003 -0.000000001614 -1326.59358779005 -0.000000000025 -1326.59358779005 0.000000000005 -1326.59358779009 -0.000000000046 -1326.59358779 11 1.321300624835e+03 -6.644760380542e+03 2.229993239912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 V V V V V V V V V V -88.281971 -18.789083 -18.749346 -18.746891 -14.118880 -14.093376 -14.030488 -10.011966 -9.992109 -9.990193 -9.987041 -9.962386 -9.959569 -9.958238 -9.957050 -9.955274 -9.935408 -9.933929 -9.932304 -9.932203 -9.930481 -7.873761 -5.893503 -5.891772 -5.890975 -1.020444 -0.990916 -0.953357 -0.881488 -0.860356 -0.812000 -0.804981 -0.749336 -0.736816 -0.719469 -0.712220 -0.694806 -0.665854 -0.631020 -0.609825 -0.596416 -0.579780 -0.558997 -0.543793 -0.498726 -0.491170 -0.483604 -0.466149 -0.459615 -0.451086 -0.438976 -0.434435 -0.431147 -0.420131 -0.418149 -0.412486 -0.399644 -0.386704 -0.383595 -0.380370 -0.370338 -0.367549 -0.360130 -0.344244 -0.338763 -0.336791 -0.328837 -0.320150 -0.279194 -0.265424 -0.256750 -0.243749 -0.236022 -0.231809 -0.225532 -0.222029 -0.218508 -0.174396 -0.144156 -0.106941 -0.076438 -0.064023 -0.062360 -0.060367 -0.010506 -0.001224 0.012769 0.019251 0.046322 0.061655 0.074730 0.085634 0.090999 0.093515 0.104663 0.108942 0.112816 0.120367 0.127550 0.137877 0.140190 0.149213 0.157453 0.162663 0.175395 0.180675 0.189657 0.192167 0.200562 0.211559 0.219580 0.224220 0.225718 0.239999 0.245280 0.251011 0.255393 0.260853 0.263408 0.269610 0.279337 0.285506 0.300496 0.305500 0.310066 0.321835 0.326472 0.332283 0.332727 0.337902 0.346283 0.350939 0.355274 0.366666 0.371823 0.374556 0.382192 0.387101 0.394017 0.395984 0.406047 0.412683 0.418164 0.430217 0.432970 0.444577 0.456330 0.474205 0.479495 0.488159 0.497937 0.509067 0.525817 0.542581 0.549458 0.557210 0.559281 0.570008 0.581457 0.584602 0.594870 0.601603 0.606823 0.624202 0.634999 0.647925 0.654830 0.669605 0.680466 0.703495 0.711903 0.716218 0.730753 0.757673 0.770881 0.784909 0.802366 0.808727 0.835410 0.837016 0.857121 0.872842 0.875642 0.886023 0.905823 0.910771 0.937621 0.940230 0.945773 0.954352 0.973636 0.979800 0.994620 1.017831 1.030113 1.059451 1.088975 1.100297 1.105180 1.127713 1.150690 1.169450 1.196385 1.209299 1.235973 1.261073 1.286627 1.327729 1.387646 1.419673 1.421236 1.470021 1.528150 1.578501 1.647500 5.081104 5.116641 5.145149 7.400405 22.247293 22.343942 22.438252 22.475695 22.514084 22.534319 22.555253 22.566076 22.608481 22.643523 22.666712 22.684440 22.694479 22.766421 31.418531 31.455768 31.571217 41.426362 41.463946 41.485852 191.645705 121.098133 29.117770 29.119516 29.119397 22.043420 22.046744 22.045027 15.954198 15.952955 15.955535 15.953349 15.952755 15.956055 15.953404 15.954424 15.955285 15.953536 15.955616 15.953663 15.954154 15.955433 18.406309 17.468924 17.474475 17.475940 2.422114 1.947039 2.580047 1.945571 2.836774 1.584639 1.675382 1.854722 1.891037 1.916204 1.755237 1.672980 1.886659 1.706175 1.820146 1.892205 1.639493 1.595328 1.840038 1.439933 1.592904 1.465705 1.439544 1.208255 1.325161 1.560224 1.621019 1.966642 1.472088 1.784443 1.364048 1.381295 1.380630 1.437963 1.605154 1.599247 2.012737 1.177640 1.550142 1.574607 1.525613 1.635261 1.401545 1.253603 1.966638 1.204816 1.483723 2.045521 1.738966 2.267369 2.125056 2.311830 2.493182 2.126171 1.543047 2.179075 2.076308 1.746143 1.966456 2.862066 2.489314 2.064502 2.703206 1.908276 1.631949 1.825744 1.568796 1.492970 1.449585 1.407269 1.653010 1.487481 1.265157 1.545415 1.527652 1.465355 1.301334 1.411768 1.667185 2.162400 1.155785 1.335600 1.724519 1.536624 1.350959 1.265058 1.695726 1.769263 1.523862 1.493232 1.658329 1.455410 1.470804 1.506840 1.684724 1.352918 1.489573 2.000839 1.770535 1.806765 1.926342 1.864605 1.625596 1.815628 1.927066 1.863614 1.708141 1.605792 1.718526 1.919913 1.771749 2.150259 1.678537 1.881689 1.924800 1.917693 2.005406 2.334801 2.554195 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H 1.111356 -0.593489 -0.576029 -0.178592 -0.235240 -0.082018 0.029984 0.471874 0.021386 -0.384992 0.008605 0.217946 -0.357084 -0.235540 -0.172412 -0.853783 -0.320869 -0.225222 -0.225521 -0.224178 -0.159431 0.256539 0.294213 0.291699 0.270364 0.293533 0.312107 0.264837 0.242391 0.246453 0.240841 0.250269 0.00000 -14.09338 -14.03049 -10.01197 -9.99211 -9.99019 -9.98704 -9.96239 -9.95957 -9.95824 -9.95705 -9.95527 -9.93541 -9.93393 -9.93230 -9.93220 -9.93048 -7.87376 -5.89350 -5.89177 -5.89098 -1.02044 -0.99092 -0.95336 -0.88149 -0.86036 -0.81200 -0.80498 -0.74934 -0.73682 -0.71947 -0.71222 -0.69481 -0.66585 -0.63102 -0.60983 -0.59642 -0.57978 -0.55900 -0.54379 -0.49873 -0.49117 -0.48360 -0.46615 -0.45962 -0.45109 -0.43898 -0.43443 -0.43115 -0.42013 -0.41815 -0.41249 -0.39964 -0.38670 -0.38360 -0.38037 -0.37034 -0.36755 -0.36013 -0.34424 -0.33876 -0.33679 -0.32884 -0.32015 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74103 1.22739 0.97767 1.00545 1.13219 0.62252 1.79673 1.79734 1.79727 0.20825 0.20971 0.20930 0.70527 0.69833 0.70101 0.29727 0.51958 0.44247 1.13285 0.85894 0.97616 1.01812 0.90350 1.13200 1.22840 0.33253 0.46459 0.51451 1.13287 0.85893 0.97698 1.02443 0.98359 1.23290 1.04272 0.37876 0.51030 0.40411 1.13275 0.85889 0.98998 0.94340 1.04707 1.07142 1.15881 0.26745 0.36308 0.41751 1.15925 0.83091 0.84308 0.70137 1.01424 1.02559 1.04582 0.12699 0.21601 0.27973 1.15978 0.83018 0.88222 0.80896 0.93668 1.00711 0.97418 0.00827 0.23200 0.28047 1.16016 0.82977 0.93184 0.78404 1.04452 0.84964 0.87934 0.14943 0.14388 0.22702 1.17432 0.81378 0.75367 0.46194 0.89967 0.91737 0.79742 -0.10101 -0.32696 0.20514 1.17439 0.81380 0.76509 0.44377 0.93117 0.83041 0.80615 -0.11201 0.11003 0.13077 1.17448 0.81364 0.74048 0.68396 0.92772 0.79735 0.82060 0.08547 0.01211 0.23579 1.17430 0.81395 0.76150 0.33728 0.80207 0.88656 0.89212 0.06681 0.09684 0.14214 1.17439 0.81405 0.78121 0.27536 0.91511 0.83173 0.81680 -0.00969 0.04002 0.11365 1.17442 0.81393 0.76056 0.55609 0.93630 0.92798 0.73666 0.08860 0.12072 0.21697 1.17438 0.81400 0.75465 0.55852 0.91911 0.95407 0.74289 0.03774 0.07642 0.21828 1.17437 0.81420 0.76749 0.47557 0.82744 0.91605 0.84812 0.03707 0.13703 0.16564 1.17432 0.81419 0.73582 0.79866 0.95783 0.93937 0.78671 0.20376 0.21601 0.12102 1.17434 0.81411 0.75356 0.54705 0.90498 0.88129 0.84267 -0.00261 0.19891 0.20730 1.17442 0.81411 0.75734 0.53274 0.91631 0.94357 0.74550 0.00062 0.12019 0.23598 1.17443 0.81411 0.75795 0.54448 0.94752 0.90688 0.74248 0.14341 -0.03391 0.23206 1.17436 0.81419 0.75219 0.54202 0.94127 0.85518 0.82889 0.12057 0.05619 0.13839 1.17443 0.81416 0.76111 0.51387 0.93480 0.85616 0.80681 0.07238 0.09790 0.12561 0.51022 0.21265 0.50223 0.18875 0.50475 0.19634 0.50234 0.23633 0.50203 0.21870 0.49401 0.19656 0.50939 0.22818 0.51415 0.24389 0.51384 0.24051 0.51077 0.24501 0.51267 0.23596 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 30 31 32 S O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.911221 -0.561613 -0.545591 -0.250366 -0.242981 -0.119841 0.000356 0.404673 0.106439 -0.291607 0.026436 0.247375 -0.332228 -0.250062 -0.162974 -0.747705 -0.321599 -0.240769 -0.229413 -0.223247 -0.157236 0.277130 0.309021 0.298918 0.261332 0.279270 0.309432 0.262432 0.241963 0.245653 0.244216 0.251365 0.00000 1.97894665e+00 4.49042034e-01 2.31760876e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0300 1.1414 5.8908 7.8297 -96.4833 -138.5020 -135.8342 -15.8275 -7.3242 -6.8575 27.1232 -14.8955 -12.2277 -15.8275 -7.3242 -6.8575 152.8892 53.8611 -3.5737 44.4943 67.6794 11.0174 25.1137 0.6219 62.4491 -0.1431 -4376.0500 -2621.8489 -660.4346 -448.1595 -12.6674 -360.5843 186.9363 115.3687 200.3632 -1354.2092 -1019.1615 -575.8645 -24.8290 -6.8061 -50.7761 0 -1326.5935878 4.496E-9 3.582E-5 20.1654403,-11.0744533,-9.0909871,-11.7673662,-5.4453311,-5.0984065 C01 [X(C14H11N3O3S1)] 1.9789466 0.449042 2.3176088 @ -0.000069381 0.000057602 0.000076503 -0.000010213 -0.000019926 -0.000021700 0.000073027 -0.000005296 -0.000074876 0.000011513 0.000010404 0.000007295 -0.000019446 -0.000025778 -0.000011620 -0.000043357 0.000042456 -0.000027636 -0.000004648 -0.000065908 0.000061991 -0.000026726 0.000003391 -0.000007707 -0.000022486 -0.000142372 0.000053263 0.000051539 -0.000034211 -0.000005904 0.000117191 0.000131384 -0.000099571 0.000011120 0.000033937 0.000021741 -0.000010874 0.000017032 0.000034607 -0.000059001 0.000013263 -0.000002039 -0.000029713 -0.000002339 -0.000001854 0.000009583 -0.000018913 0.000026173 -0.000014090 0.000008583 -0.000005542 0.000017936 0.000009117 0.000000712 0.000004207 -0.000030470 -0.000000633 0.000015358 0.000027642 -0.000019651 0.000003822 -0.000020124 0.000009501 0.000003564 -0.000001767 0.000006023 0.000007907 -0.000001498 0.000001523 -0.000000123 0.000004270 0.000004630 0.000002213 0.000014246 -0.000000391 -0.000005405 -0.000004350 -0.000019572 0.000001810 -0.000003610 -0.000009694 -0.000009484 -0.000004226 -0.000005337 -0.000007767 0.000002769 0.000006631 -0.000003625 0.000006557 0.000005664 0.000001245 -0.000003578 0.000004929 0.000004304 0.000001714 -0.000007460 290.2330999999998 AuxInfo=1/0/N:16,18,19,21,20,13,14,17,15,8,10,12,9,11,6,7,5,4,2,3,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1,20.1/rA:32SO1O1O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s4;;s6s8;s1s8;s5s7s9;s5s6;s8;s10;s5;s1;s12;s13;s14s18;s15;s17s20;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000201162 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H11N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2330999999998 0 1 AuxInfo=1/0/N:16,18,19,21,20,13,14,17,15,8,10,12,9,11,6,7,5,4,2,3,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1,20.1/rA:32SO1O1O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s4;;s6s8;s1s8;s5s7s9;s5s6;s8;s10;s5;s1;s12;s13;s14s18;s15;s17s20;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6779.inp" -scrdir="/scratch/" chk=000201162-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 000201162 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000151 0.000046 0.032471 0.011183 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.119325e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1766.8729558266 240 560 240 78 78 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 32 32 32 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 0 0 0 290.2330999999998 AuxInfo=1/0/N:16,18,19,21,20,13,14,17,15,8,10,12,9,11,6,7,5,4,2,3,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1,20.1/rA:32SO1O1O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s4;;s6s8;s1s8;s5s7s9;s5s6;s8;s10;s5;s1;s12;s13;s14s18;s15;s17s20;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641172 0.000000 1.633070 2.831583 0.000000 5.789261 6.956103 5.366959 0.000000 5.005263 6.604263 4.208424 3.569982 0.000000 3.191858 4.818193 3.030534 4.413011 2.291557 0.000000 5.587961 6.947298 4.931222 1.301959 2.375439 3.707749 0.000000 2.977100 4.171022 3.403059 3.341482 3.716925 2.479401 3.443981 0.000000 3.343410 4.854630 3.199346 3.134929 2.270729 1.374167 2.671078 1.474467 0.000000 1.940361 2.838706 2.932736 4.568463 4.738515 3.058779 4.695075 1.420149 2.545969 0.000000 4.552797 6.047861 3.984961 2.310786 1.425896 2.322030 1.391611 2.629205 1.447320 3.832478 0.000000 4.294195 5.933279 3.681896 4.598375 1.412441 1.376734 3.568657 3.616473 2.210071 4.347545 2.287691 0.000000 4.257199 5.205363 4.745207 3.005193 4.495122 3.676159 3.564413 1.423546 2.513292 2.418610 3.203163 4.671626 0.000000 2.792362 2.908367 4.026435 5.342534 6.077233 4.420620 5.736584 2.482312 3.841679 1.401821 5.054523 5.731552 2.825437 0.000000 6.259299 7.841089 5.270781 4.200852 1.380541 3.603655 2.902388 5.048794 3.631851 6.090096 2.540632 2.453055 5.710706 7.420942 0.000000 1.910967 2.833098 2.900402 6.916768 5.339778 3.169411 6.518649 3.889151 3.944702 3.087711 5.245595 4.210341 5.166332 3.897444 6.563811 0.000000 5.140491 6.731243 4.450682 5.917475 2.435607 2.536238 4.792517 4.957730 3.603294 5.533507 3.622803 1.415138 6.046872 6.910346 2.847655 4.666688 0.000000 4.715431 5.255593 5.503046 4.079720 5.887866 4.863525 4.851412 2.469014 3.812856 2.789947 4.591318 5.979148 1.410151 2.442348 7.113174 5.688928 7.327499 0.000000 4.140250 4.285895 5.217763 5.143340 6.566185 5.170557 5.805772 2.864511 4.337889 2.425808 5.365901 6.430105 2.450032 1.414253 7.869284 5.165099 7.706031 1.412035 0.000000 6.851918 8.446256 5.815339 5.583791 2.382118 4.168310 4.286352 6.060544 4.590758 6.967543 3.757167 2.810611 6.859123 8.346835 1.391883 6.856529 2.460059 8.257889 8.922824 0.000000 6.369111 7.953017 5.462302 6.318169 2.773567 3.752602 5.068248 6.023882 4.580127 6.731908 4.179821 2.423985 7.003485 8.125474 2.449767 6.026568 1.401077 8.352886 8.852660 1.431518 0.000000 5.137944 6.208948 5.401523 2.376090 4.246844 3.943317 3.014076 2.171960 2.712455 3.411601 2.934153 4.682114 1.092385 3.917424 5.310963 5.961953 6.053769 2.172992 3.437972 6.528767 6.846614 0.000000 2.798154 2.296268 4.190925 6.325267 6.877692 5.098047 6.677214 3.456694 4.702610 2.157121 5.951445 6.412226 3.919280 1.096166 8.217596 3.867046 7.486773 3.449291 2.201701 9.064253 8.742455 5.010568 0.000000 6.884844 8.411696 5.865848 3.812934 2.102880 4.390360 2.574799 5.401427 4.110668 6.538711 2.774085 3.405151 5.855520 7.796381 1.091404 7.397642 3.935799 7.233419 8.103691 2.211527 3.473799 5.316777 8.644854 0.000000 2.452680 2.908364 3.789072 7.418478 6.155448 3.894519 7.162540 4.178161 4.526175 3.222664 5.920981 5.054490 5.274562 3.676162 7.432707 1.098689 5.561380 5.560366 4.879825 7.778208 6.949567 6.147853 3.513782 8.238413 0.000000 2.429614 3.057721 3.057429 7.692589 5.858914 3.868965 7.204229 4.834385 4.753380 4.006027 5.936321 4.679630 6.163966 4.782653 6.969212 1.099388 4.887796 6.700853 6.117295 7.103771 6.170712 6.945640 4.597688 7.847775 1.823709 0.000000 2.441069 3.726357 3.065276 6.429804 4.513328 2.313828 5.907887 3.580416 3.321722 3.185072 4.562174 3.293808 4.861436 4.228815 5.719223 1.097719 3.719172 5.598769 5.341792 5.965740 5.109735 5.503626 4.460712 6.600720 1.842672 1.842264 0.000000 5.050689 6.556902 4.560443 6.761517 3.420154 2.837971 5.715363 5.311527 4.121253 5.663025 4.451317 2.164124 6.481989 6.984675 3.939177 4.200472 1.091894 7.663070 7.886860 3.465298 2.189748 6.622535 7.446697 5.026362 5.058596 4.299709 3.268457 0.000000 5.808168 6.290768 6.557536 4.373893 6.604075 5.786101 5.315902 3.453145 4.679949 3.884642 5.268164 6.822536 2.168293 3.436746 7.747166 6.752991 8.180953 1.094757 2.178162 8.945352 9.138598 2.493259 4.362780 7.757291 6.578982 7.778353 6.628160 8.566633 0.000000 4.962313 4.801064 6.124636 6.051357 7.658082 6.240527 6.810284 3.959316 5.432663 3.419376 6.440974 7.515966 3.444142 2.176833 8.954420 5.952399 8.776590 2.183112 1.094819 10.017095 9.939532 4.344836 2.541143 9.162053 5.530508 6.864554 6.235846 8.918645 2.518796 0.000000 7.889648 9.464830 6.774704 6.267705 3.369372 5.258347 4.978072 7.081998 5.622223 8.018272 4.669379 3.902929 7.815539 9.391257 2.144667 7.915148 3.450311 9.220965 9.935169 1.092359 2.200262 7.410002 10.115402 2.553562 8.851493 8.112745 7.033841 4.375576 9.861694 11.027072 0.000000 7.149138 8.687436 6.243196 7.404958 3.867287 4.680285 6.146573 7.035877 5.615189 7.664459 5.272781 3.419928 8.047714 9.052304 3.433199 6.623770 2.165122 9.380703 9.834091 2.188573 1.093916 7.908863 9.612730 4.382852 7.544678 6.636439 5.728658 2.531718 10.179486 10.913068 2.529206 0.000000 C14H11N3O3S 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 0 0 0 290.2330999999998 AuxInfo=1/0/N:16,18,19,21,20,13,14,17,15,8,10,12,9,11,6,7,5,4,2,3,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1,20.1/rA:32SO1O1O1NN2N2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;s4;;s6s8;s1s8;s5s7s9;s5s6;s8;s10;s5;s1;s12;s13;s14s18;s15;s17s20;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4415767 0.2306262 0.1686499 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= 11628 NPrTT= 59813 LenC2= 10236 LenP2D= 32736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.70D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1325.95346057384 -1325.93239868211 0.021061891731 -1324.05329239480 1.879106287310 -1324.20807517823 -0.154782783430 -1326.30169422164 -2.093619043409 -1325.85446935841 0.447224863230 -1326.49235579760 -0.637886439193 -1326.55470443861 -0.062348641007 -1326.59000611201 -0.035301673403 -1326.59171144610 -0.001705334087 -1326.59322477792 -0.001513331820 -1326.59351622452 -0.000291446601 -1326.59355218777 -0.000035963244 -1326.59356082737 -0.000008639600 -1326.59356512807 -0.000004300702 -1326.59358318737 -0.000018059298 -1326.59354680001 0.000036387351 -1326.59358517548 -0.000038375460 -1326.59358704475 -0.000001869274 -1326.59358733708 -0.000000292327 -1326.59358740100 -0.000000063921 -1326.59358742038 -0.000000019385 -1326.59358742365 -0.000000003272 -1326.59358742398 -0.000000000323 -1326.59358742406 -0.000000000083 -1326.59358742412 -0.000000000056 -1326.59358742 26 1.321300637482e+03 -6.644760411015e+03 2.229993230283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206024. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 9.95D+02 2.01D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 7.87D+02 5.74D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 3.81D+00 2.33D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 2.40D-03 4.61D-03. 87 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 6.35D-07 4.95D-05. 22 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 6.59D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 1.09D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 496 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.890 39.251 241.894 -10.898 17.303 117.777 663.930 111.210 629.936 -26.653 93.608 256.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2885.800S Sat Nov 4 07:54:27 2017 -88.28197 -18.78908 -18.74934 -18.74690 -14.11888 -14.09338 -14.03050 -10.01197 -9.99211 -9.99018 -9.98704 -9.96240 -9.95956 -9.95824 -9.95705 -9.95526 -9.93540 -9.93393 -9.93231 -9.93220 -9.93048 -7.87376 -5.89350 -5.89177 -5.89098 -1.02044 -0.99092 -0.95336 -0.88149 -0.86036 -0.81200 -0.80498 -0.74934 -0.73682 -0.71947 -0.71222 -0.69480 -0.66585 -0.63102 -0.60982 -0.59642 -0.57978 -0.55900 -0.54379 -0.49873 -0.49117 -0.48360 -0.46615 -0.45961 -0.45109 -0.43897 -0.43444 -0.43115 -0.42013 -0.41815 -0.41248 -0.39964 -0.38670 -0.38359 -0.38037 -0.37034 -0.36755 -0.36013 -0.34424 -0.33876 -0.33679 -0.32884 -0.32015 -0.27919 -0.26543 -0.25676 -0.24375 -0.23602 -0.23181 -0.22553 -0.22203 -0.21851 -0.17440 -0.14416 -0.10694 -0.07644 -0.06402 -0.06236 -0.06037 -0.01050 -0.00122 0.01277 0.01925 0.04633 0.06168 0.07472 0.08564 0.09097 0.09352 0.10468 0.10895 0.11281 0.12036 0.12755 0.13788 0.14017 0.14921 0.15745 0.16266 0.17540 0.18070 0.18967 0.19216 0.20058 0.21156 0.21968 0.22421 0.22574 0.24000 0.24529 0.25106 0.25541 0.26091 0.26345 0.26963 0.27938 0.28552 0.30053 0.30556 0.31011 0.32186 0.32646 0.33228 0.33273 0.33789 0.34627 0.35097 0.35529 0.36667 0.37182 0.37459 0.38218 0.38707 0.39401 0.39601 0.40613 0.41266 0.41816 0.43020 0.43292 0.44457 0.45633 0.47419 0.47947 0.48816 0.49793 0.50910 0.52580 0.54259 0.54948 0.55717 0.55928 0.57000 0.58145 0.58457 0.59488 0.60157 0.60682 0.62419 0.63498 0.64792 0.65482 0.66961 0.68043 0.70349 0.71190 0.71622 0.73076 0.75763 0.77091 0.78489 0.80237 0.80870 0.83538 0.83701 0.85713 0.87284 0.87563 0.88605 0.90585 0.91082 0.93767 0.94027 0.94577 0.95438 0.97366 0.97976 0.99463 1.01784 1.03013 1.05949 1.08899 1.10033 1.10524 1.12771 1.15069 1.16946 1.19643 1.20932 1.23600 1.26108 1.28664 1.32773 1.38763 1.41964 1.42122 1.47003 1.52815 1.57851 1.64748 5.08110 5.11665 5.14514 7.40040 22.24729 22.34394 22.43825 22.47570 22.51409 22.53432 22.55525 22.56608 22.60849 22.64352 22.66671 22.68445 22.69448 22.76642 31.41853 31.45576 31.57121 41.42636 41.46394 41.48585 191.64570 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 30 31 32 S O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.911367 -0.561600 -0.545636 -0.250355 -0.243124 -0.119862 0.000455 0.404803 0.106637 -0.291977 0.026331 0.247248 -0.332255 -0.250045 -0.162815 -0.747721 -0.321585 -0.240789 -0.229374 -0.223297 -0.157163 0.277161 0.309086 0.298859 0.261337 0.279257 0.309455 0.262417 0.241964 0.245643 0.244233 0.251342 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 21 S O O O N N N C C C C C C C C C C C C C C 0.911367 -0.561600 -0.545636 -0.250355 -0.243124 -0.119862 0.000455 0.404803 0.106637 -0.291977 0.026331 0.247248 -0.055094 0.059042 0.136044 0.102329 -0.059168 0.001175 0.016269 0.020936 0.094179 0.00000 -1.88595829e+00 -3.07320652e-01 -2.41625899e+00 3.15889719e+02 3.92514664e+01 2.41893528e+02 -1.08975509e+01 1.73025052e+01 1.17776575e+02 -8.7960 -4.9335 -0.0021 -0.0016 -0.0015 3.3403 21.1351 40.5497 63.2512 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 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|A|A|A|A|A|A|A|A|A 20.9390 40.5349 63.2444 82.3329 102.9996 118.5814 144.3594 165.2325 176.8289 186.9311 206.2974 217.0609 237.5875 247.3126 259.9773 283.6578 304.6124 333.4278 339.4736 373.0132 400.5247 423.3662 455.2930 469.7356 513.9165 558.0212 569.8567 580.3185 586.9056 634.3523 641.3161 687.8528 698.3772 733.4826 744.2601 755.7942 770.3011 778.6746 789.0886 844.0555 870.1607 875.0786 885.0807 923.6891 958.4417 962.8294 977.5254 987.2899 995.8746 1003.0151 1011.6604 1018.6547 1030.4047 1061.8605 1110.4062 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